************************************************************************ *************** 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 14:42:50 2019 Host name : nazare070.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 2.600 ******************************************************************* *********** 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 1.11448811 Isotope 1 6 : 0.00000000 0.00000000 -1.48551189 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 -1.4855118867 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.978754 0.000000 1.000000 0.000000 IC 12.978754 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38938.95 MHz ( 1.298863 cm-1) @ Nuclear repulsion energy : 18.461538461538 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 0.00283359 0.00720226 0.02402414 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: 0.65 seconds Total wall time used in HERMIT: 0.16 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 -20.682953 -11.341883 -1.472234 -0.804846 -0.495529 -0.207457 Huckel EWMO eigenvalues for symmetry : 2 -0.676534 -0.346566 Huckel EWMO eigenvalues for symmetry : 3 -0.676534 -0.346566 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:42:50 2019 Host name : nazare070.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 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.463394724 1.91D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.002595 @ MULPOP C 0.68; O -0.68; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.624891270 9.20D-01 -1.61D-01 5 1 1 0 Virial theorem: -V/T = 2.014364 @ MULPOP C 0.03; O -0.03; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.660595606 3.72D-01 -3.57D-02 5 1 1 0 Virial theorem: -V/T = 2.004501 @ MULPOP C 0.37; O -0.37; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.666747912 6.01D-02 -6.15D-03 5 1 1 0 Virial theorem: -V/T = 2.008140 @ MULPOP C 0.30; O -0.30; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.667258872 2.19D-02 -5.11D-04 5 1 1 0 Virial theorem: -V/T = 2.007995 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 6 -112.667365785 1.28D-02 -1.07D-04 5 1 1 0 Virial theorem: -V/T = 2.007939 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 7 -112.667388987 1.61D-03 -2.32D-05 5 1 1 0 Virial theorem: -V/T = 2.007973 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 8 -112.667389510 2.13D-04 -5.24D-07 5 1 1 0 Virial theorem: -V/T = 2.007974 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 9 -112.667389517 1.92D-05 -7.08D-09 5 1 1 0 Virial theorem: -V/T = 2.007973 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 10 -112.667389517 3.12D-06 -4.87D-11 5 1 1 0 Virial theorem: -V/T = 2.007973 @ MULPOP C 0.30; O -0.30; ----------------------------------------------------------------------------- @ 11 -112.667389517 5.24D-07 -6.82D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.667389517307 5.24D-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 -20.66138842 -11.45839361 -1.37037825 -0.79129040 -0.56119508 0.25650117 0.28765536 0.55072887 0.66605793 0.80825783 1.00459837 1.18427973 1.30313857 1.75057783 2.28006596 2.47771636 2.71768321 2.98525249 3.20462665 3.32963730 3.65478417 4.37130909 5.05071672 5.68895754 6.09006228 2 B1 -0.54875351 0.05627977 0.41453304 0.79768390 0.96746509 1.80257093 2.12553758 2.88515688 3.11274231 3.35460996 3.72736488 3.90969282 5.53814322 6.15785248 7.03870308 7.37431108 3 B2 -0.54875351 0.05627977 0.41453304 0.79768390 0.96746509 1.80257093 2.12553758 2.88515688 3.11274231 3.35460996 3.72736488 3.90969282 5.53814322 6.15785248 7.03870308 7.37431108 4 A2 0.80825783 1.75057783 2.98525249 3.20462665 5.68895754 6.72659416 E(LUMO) : 0.05627977 au (symmetry 3) - E(HOMO) : -0.54875351 au (symmetry 2) ------------------------------------------ gap : 0.60503328 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.399 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.667389517307 @ Nuclear repulsion: 18.461538461538 @ Electronic energy: -131.128927978845 @ Final gradient norm: 0.000000523857 Date and time (Linux) : Wed Oct 9 14:42:50 2019 Host name : nazare070.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 0.0009 0.9970 -0.0146 -0.0049 0.0099 0.0294 0.0078 2 C :s 0.0031 -0.0123 0.3115 0.7694 0.4960 0.1474 -0.4203 3 C :s -0.0008 0.0037 0.0002 0.0236 -0.0042 -0.3207 -0.8572 4 C :s 0.0005 -0.0009 -0.0712 -0.1361 0.1681 2.8327 3.4433 5 C :pz -0.0006 0.0073 0.2285 0.0432 -0.7072 0.2486 0.0189 6 C :pz 0.0029 -0.0075 -0.0373 -0.0018 0.0532 0.0374 0.3460 7 C :pz 0.0013 -0.0026 -0.0641 -0.0464 0.1333 1.7337 -0.7513 8 C :dxx -0.0002 0.0008 -0.0037 0.0012 0.0040 -0.0286 -0.1085 9 C :dyy -0.0002 0.0008 -0.0037 0.0012 0.0040 -0.0286 -0.1085 10 C :dzz 0.0002 0.0012 0.0113 0.0077 -0.0126 -0.0574 -0.0885 11 C :dxx -0.0002 0.0019 -0.0071 0.0077 0.0002 -0.2711 -0.6350 12 C :dyy -0.0002 0.0019 -0.0071 0.0077 0.0002 -0.2711 -0.6350 13 C :dzz 0.0008 0.0012 0.0107 0.0157 -0.0149 -0.0885 -0.6798 14 C :fxxz -0.0002 0.0003 -0.0000 -0.0008 -0.0014 0.0090 -0.0239 15 C :fyyz -0.0002 0.0003 -0.0000 -0.0008 -0.0014 0.0090 -0.0239 16 C :fzzz 0.0001 0.0002 0.0036 0.0011 -0.0019 0.0245 -0.0234 17 O :s 0.9955 0.0002 -0.0081 -0.0020 0.0008 0.0342 0.0031 18 O :s -0.0164 0.0015 0.8481 -0.4272 0.0632 -0.2025 0.0488 19 O :s 0.0056 -0.0004 0.0006 -0.0051 0.0015 0.1631 -0.0167 20 O :s -0.0029 0.0020 -0.0561 -0.0941 0.0458 -2.6227 0.3474 21 O :pz -0.0046 -0.0004 -0.1324 -0.5257 0.5678 0.1928 -0.1629 22 O :pz 0.0054 -0.0012 0.0017 0.0258 -0.0240 -0.0104 -0.0109 23 O :pz 0.0027 -0.0008 0.0292 0.0404 0.0070 0.8408 -0.2328 24 O :dxx 0.0012 -0.0001 -0.0005 -0.0025 0.0018 0.0117 -0.0008 25 O :dyy 0.0012 -0.0001 -0.0005 -0.0025 0.0018 0.0117 -0.0008 26 O :dzz 0.0014 -0.0000 0.0041 0.0039 -0.0042 0.0162 -0.0038 27 O :dxx 0.0026 -0.0002 -0.0009 -0.0041 0.0033 0.1569 -0.0081 28 O :dyy 0.0026 -0.0002 -0.0009 -0.0041 0.0033 0.1569 -0.0081 29 O :dzz 0.0018 -0.0000 0.0094 0.0105 -0.0140 0.0719 -0.0327 Orbital 8 9 10 11 12 13 14 1 C :s -0.0419 0.1465 0.0000 -0.0320 0.4980 -0.2790 0.0000 2 C :s -0.5020 0.5038 0.0000 -0.0228 2.7209 -1.4195 0.0000 3 C :s -0.1940 0.2173 -0.0000 -0.2403 -1.2273 0.7260 -0.0000 4 C :s 1.2710 -0.4762 0.0000 -2.6314 2.8431 -0.1746 -0.0000 5 C :pz -0.7323 -0.2642 -0.0000 0.1532 0.3477 1.2705 0.0000 6 C :pz -0.8214 0.9755 -0.0000 -1.0352 -0.4270 -0.6548 -0.0000 7 C :pz 1.4764 0.1687 0.0000 -1.8760 0.5738 0.8371 -0.0000 8 C :dxx -0.0222 0.0139 0.0142 -0.0239 -0.1592 0.1070 -0.0005 9 C :dyy -0.0222 0.0139 -0.0142 -0.0239 -0.1592 0.1070 0.0005 10 C :dzz -0.0142 0.0363 0.0000 -0.0154 -0.1785 0.0826 -0.0000 11 C :dxx -0.2312 0.0635 -0.4980 -0.0881 -1.2866 0.3275 -0.1360 12 C :dyy -0.2312 0.0635 0.4980 -0.0881 -1.2866 0.3275 0.1360 13 C :dzz 0.1361 0.6094 -0.0000 -0.3889 -0.6453 1.6675 -0.0000 14 C :fxxz 0.0441 -0.0501 -0.0056 0.0370 0.0265 0.0681 0.0668 15 C :fyyz 0.0441 -0.0501 0.0056 0.0370 0.0265 0.0681 -0.0668 16 C :fzzz 0.0802 -0.0102 0.0000 0.0246 0.0311 0.1275 0.0000 17 O :s 0.0138 0.0532 0.0000 -0.2047 0.0166 -0.0292 -0.0000 18 O :s 0.2932 -0.0178 0.0000 -1.0623 0.0514 -0.1876 -0.0000 19 O :s 0.1449 -0.3930 0.0000 -1.0922 0.1485 0.0094 0.0000 20 O :s -1.4372 0.4512 -0.0000 8.6806 -1.4874 -2.4436 0.0000 21 O :pz -0.6111 -0.3802 -0.0000 0.0290 0.2162 0.0948 -0.0000 22 O :pz 0.2474 -0.4536 0.0000 0.5052 0.3226 1.2878 0.0000 23 O :pz -0.0519 1.7880 0.0000 -2.4745 -0.3146 0.4501 -0.0000 24 O :dxx 0.0179 -0.0511 -0.0017 -0.0832 0.0118 0.0008 -0.0068 25 O :dyy 0.0179 -0.0511 0.0017 -0.0832 0.0118 0.0008 0.0068 26 O :dzz 0.0063 -0.0275 0.0000 -0.1048 0.0131 0.0141 0.0000 27 O :dxx 0.1327 -0.2529 -0.0397 -0.8730 0.0881 0.0244 0.4931 28 O :dyy 0.1327 -0.2529 0.0397 -0.8730 0.0881 0.0244 -0.4931 29 O :dzz 0.0194 -0.3876 0.0000 -0.8694 0.1445 -0.1396 -0.0000 30 O :fxxz -0.0187 0.0336 0.0006 -0.0304 -0.0150 -0.0712 -0.0039 31 O :fyyz -0.0187 0.0336 -0.0006 -0.0304 -0.0150 -0.0712 0.0039 32 O :fzzz -0.0085 0.0407 -0.0000 -0.0305 -0.0151 -0.0594 -0.0000 Orbital 15 1 C :s -0.1932 2 C :s -0.9994 3 C :s 0.0238 5 C :pz -2.9600 6 C :pz 3.9193 7 C :pz 0.4985 8 C :dxx -0.0423 9 C :dyy -0.0423 10 C :dzz 0.0487 11 C :dxx 0.1020 12 C :dyy 0.1020 13 C :dzz 0.0998 14 C :fxxz -0.1834 15 C :fyyz -0.1834 16 C :fzzz -0.4054 17 O :s -0.0590 18 O :s -0.3203 19 O :s -0.1478 20 O :s 1.0122 21 O :pz -0.2786 22 O :pz 0.5869 23 O :pz -0.4050 24 O :dxx -0.0137 25 O :dyy -0.0137 27 O :dxx -0.3500 28 O :dyy -0.3500 29 O :dzz 0.5418 30 O :fxxz -0.0556 31 O :fyyz -0.0556 32 O :fzzz -0.0628 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3775 -0.7901 0.2354 0.2249 -0.0085 4.2935 1.6603 2 C :px 0.0174 0.1373 1.6416 -0.2166 -0.1182 -6.4046 -3.0195 3 C :px 0.0179 -0.3705 -1.4679 -0.6218 0.4464 -0.4160 -0.4023 4 C :dxz -0.0183 0.0076 0.0104 0.0049 -0.0210 -0.0170 0.1414 5 C :dxz -0.0430 0.0140 0.0130 -0.0854 1.2042 0.2220 -0.7595 6 C :fxxx -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679 7 C :fxyy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679 8 C :fxzz -0.0080 -0.0075 -0.1128 -0.0026 0.0240 0.4589 0.3083 9 O :px -0.8104 0.5040 -0.0059 -0.2585 -0.1469 0.1617 -0.0058 10 O :px 0.0069 -0.0889 0.0212 -1.4524 -0.0380 -0.0081 -0.0987 11 O :px -0.0285 0.2125 0.0822 1.7020 -0.6533 -0.3207 0.6097 12 O :dxz 0.0064 0.0044 -0.0030 0.0104 -0.0253 -0.0025 -0.0026 13 O :dxz 0.0262 0.0087 -0.0309 -0.0035 -0.0167 0.3298 -1.0642 14 O :fxxx -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087 15 O :fxyy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087 16 O :fxzz -0.0040 0.0060 0.0014 0.1025 -0.0063 0.0035 0.0108 Orbital 8 9 10 11 1 C :px -0.0000 -0.1941 -0.1282 -0.3744 2 C :px 0.0000 0.4090 0.3725 4.4186 3 C :px -0.0000 0.1710 0.3288 -0.4509 4 C :dxz -0.0000 0.7434 -0.9050 -0.0147 5 C :dxz 0.0000 -0.2356 0.8281 -0.3190 6 C :fxxx -0.2039 -0.0904 -0.1208 -0.6211 7 C :fxyy 0.6118 -0.0904 -0.1208 -0.6211 8 C :fxzz -0.0000 0.2103 0.3393 -1.0498 9 O :px 0.0000 -2.3924 -1.8444 -1.5426 10 O :px -0.0000 3.6766 2.7487 2.6970 11 O :px -0.0000 0.1579 -0.2778 0.3252 12 O :dxz -0.0000 -0.0111 -0.0125 0.0404 13 O :dxz 0.0000 0.4076 0.3531 -0.4368 14 O :fxxx -0.0051 -0.2748 -0.1819 -0.1744 15 O :fxyy 0.0152 -0.2748 -0.1819 -0.1744 16 O :fxzz -0.0000 -0.2058 -0.2586 -0.2575 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3775 -0.7901 0.2354 0.2249 -0.0085 4.2935 1.6603 2 C :py 0.0174 0.1373 1.6416 -0.2166 -0.1182 -6.4046 -3.0195 3 C :py 0.0179 -0.3705 -1.4679 -0.6218 0.4464 -0.4160 -0.4023 4 C :dyz -0.0183 0.0076 0.0104 0.0049 -0.0210 -0.0170 0.1414 5 C :dyz -0.0430 0.0140 0.0130 -0.0854 1.2042 0.2220 -0.7595 6 C :fxxy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679 7 C :fyyy -0.0002 -0.0118 -0.1100 0.0200 0.0071 0.4434 0.1679 8 C :fyzz -0.0080 -0.0075 -0.1128 -0.0026 0.0240 0.4589 0.3083 9 O :py -0.8104 0.5040 -0.0059 -0.2585 -0.1469 0.1617 -0.0058 10 O :py 0.0069 -0.0889 0.0212 -1.4524 -0.0380 -0.0081 -0.0987 11 O :py -0.0285 0.2125 0.0822 1.7020 -0.6533 -0.3207 0.6097 12 O :dyz 0.0064 0.0044 -0.0030 0.0104 -0.0253 -0.0025 -0.0026 13 O :dyz 0.0262 0.0087 -0.0309 -0.0035 -0.0167 0.3298 -1.0642 14 O :fxxy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087 15 O :fyyy -0.0004 0.0070 -0.0029 0.1002 0.0046 0.0049 0.0087 16 O :fyzz -0.0040 0.0060 0.0014 0.1025 -0.0063 0.0035 0.0108 Orbital 8 9 10 11 1 C :py -0.0000 -0.1941 -0.1282 -0.3744 2 C :py -0.0000 0.4090 0.3725 4.4186 3 C :py 0.0000 0.1710 0.3288 -0.4509 4 C :dyz -0.0000 0.7434 -0.9050 -0.0147 5 C :dyz -0.0000 -0.2356 0.8281 -0.3190 6 C :fxxy 0.6118 -0.0904 -0.1208 -0.6211 7 C :fyyy -0.2039 -0.0904 -0.1208 -0.6211 8 C :fyzz -0.0000 0.2103 0.3393 -1.0498 9 O :py 0.0000 -2.3924 -1.8444 -1.5426 10 O :py -0.0000 3.6766 2.7487 2.6970 11 O :py -0.0000 0.1579 -0.2778 0.3252 12 O :dyz 0.0000 -0.0111 -0.0125 0.0404 13 O :dyz -0.0000 0.4076 0.3531 -0.4368 14 O :fxxy 0.0152 -0.2748 -0.1819 -0.1744 15 O :fyyy -0.0051 -0.2748 -0.1819 -0.1744 16 O :fyzz 0.0000 -0.2058 -0.2586 -0.2575 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0285 -0.0011 0.2410 1.1571 0.0178 -0.0213 2 C :dxy 0.9959 -0.2721 -0.0697 -0.6161 0.0772 0.0968 3 C :fxyz 0.0111 0.1337 0.9686 -0.2168 0.2479 0.1082 4 O :dxy 0.0034 -0.0136 -0.0073 0.0060 -0.1109 1.1651 5 O :dxy 0.0794 0.9862 -0.3117 0.1253 -0.0114 -0.6255 6 O :fxyz -0.0011 -0.0079 -0.0869 -0.0014 1.0075 0.1140 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:42:50 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -113.0947021482281514 Iter. 1: Coupled cluster CC2 energy : -113.0918352063466585 Iter. 2: Coupled cluster CC2 energy : -113.1100298200579033 Iter. 3: Coupled cluster CC2 energy : -113.1224039421289547 Iter. 4: Coupled cluster CC2 energy : -113.1219029788817068 Iter. 5: Coupled cluster CC2 energy : -113.1216435107320848 Iter. 6: Coupled cluster CC2 energy : -113.1217717157035594 Iter. 7: Coupled cluster CC2 energy : -113.1217649576038013 Iter. 8: Coupled cluster CC2 energy : -113.1217559051894455 Iter. 9: Coupled cluster CC2 energy : -113.1217562004419790 Iter. 10: Coupled cluster CC2 energy : -113.1217566408460300 Iter. 11: Coupled cluster CC2 energy : -113.1217567711976244 Iter. 12: Coupled cluster CC2 energy : -113.1217568759077352 Iter. 13: Coupled cluster CC2 energy : -113.1217568804260907 CC2 energy converged to within 0.10D-07 is -113.121756880426 Final 2-norm of the CC vector function: 3.09151439D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6673895173 Total MP2 energy: -113.0947021482 Total CC2 energy: -113.1217568804 +--------------------------------------------+ ! 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.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2575958537 7.0095397448 2 0.3339044786 9.0860030565 3 0.5154187465 14.0252575393 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.864161026766979 @@ 1 2 -112.787852401831969 @@ 1 3 -112.606338133953983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4087 % Double Excitation Contribution : 5.5913 % ||T1||/||T2|| : 4.1091 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 | | -0.673805 | | 3 3 | 1 1 | 151 | | 0.673805 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.103967 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.050288 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.103967 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.050288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4250 % Double Excitation Contribution : 9.5750 % ||T1||/||T2|| : 3.0731 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 | | 0.210678 | | 1 1 | 3 5 | 111 | | -0.208161 | | 2 2 | 1 1 | 136 | | 0.618807 | | 3 3 | 1 1 | 151 | | 0.618807 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.110251 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.182837 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.110251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.190184 Printed all double excitations greater than 0.061887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1128 % Double Excitation Contribution : 5.8872 % ||T1||/||T2|| : 3.9982 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 | | 0.901917 | | 1 1 | 2 5 | 110 | | -0.249929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.053896 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.095003 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.095003 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.054992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.048527 -------------------------- 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.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1946697072 5.2972321961 2 0.2225203855 6.0550877038 3 0.4479897232 12.1904204795 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.927087173245454 @@ 1 2 -112.899236494946649 @@ 1 3 -112.673767157246800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5025 % Double Excitation Contribution (+/-): 0.8915 % / 0.6060 % ||T1||/||T2|| : 8.1105 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 | | 0.683790 | | 3 3 | 1 1 | 151 | | 0.683790 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.070998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2473 % Double Excitation Contribution (+/-): 0.3361 % / 1.4166 % ||T1||/||T2|| : 7.4871 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 | | -0.685425 | | 3 3 | 1 1 | 151 | | 0.685425 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.082779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4486 % Double Excitation Contribution (+/-): 0.5010 % / 1.0504 % ||T1||/||T2|| : 7.9660 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 | | 0.900461 | | 1 1 | 3 5 | 111 | | -0.368335 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.033352 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.042256 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.033352 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.042256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024911 ******************************************************************************* -------------------------- 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. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2447407966 6.6597358486 2 0.4516897489 12.2911033023 3 0.5128079324 13.9542136753 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.877016083808172 @@ 2 2 -112.670067131479939 @@ 2 3 -112.608948947994477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4633 % Double Excitation Contribution : 5.5367 % ||T1||/||T2|| : 4.1305 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 | | 0.945502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.117191 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.098009 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.065029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3295 % Double Excitation Contribution : 10.6705 % ||T1||/||T2|| : 2.8934 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 | | 0.894592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.067713 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.074454 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.145141 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.182103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.189029 Printed all double excitations greater than 0.065331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8870 % Double Excitation Contribution : 6.1130 % ||T1||/||T2|| : 3.9190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.928305 | | 1 2 | 3 1 | 78 | | -0.214705 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.129443 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.053447 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.107727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193791 Printed all double excitations greater than 0.049449 ******************************************************************************* -------------------------- 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. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1858932721 5.0584132498 2 0.3709947157 10.0952797482 3 0.4829684998 13.1422414082 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.935863608302441 @@ 2 2 -112.750762164747087 @@ 2 3 -112.638788380670675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8569 % Double Excitation Contribution (+/-): 0.3338 % / 0.8093 % ||T1||/||T2|| : 9.2994 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 | | 0.962857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.031400 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031641 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3364 % Double Excitation Contribution (+/-): 0.7256 % / 1.9379 % ||T1||/||T2|| : 6.0451 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 | | -0.950155 | | 2 1 | 2 4 | 47 | | 0.209147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035861 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.049382 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.065350 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.050856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.032641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2732 % Double Excitation Contribution (+/-): 0.4643 % / 1.2625 % ||T1||/||T2|| : 7.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.925944 | | 1 2 | 3 1 | 78 | | -0.310800 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.057506 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.044457 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.051046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026281 ******************************************************************************* -------------------------- 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. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2447407966 6.6597358486 2 0.4516897489 12.2911033023 3 0.5128079324 13.9542136753 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.877016083808172 @@ 3 2 -112.670067131479939 @@ 3 3 -112.608948947994477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4633 % Double Excitation Contribution : 5.5367 % ||T1||/||T2|| : 4.1305 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 | | 0.945502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.098009 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.117191 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.065029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3295 % Double Excitation Contribution : 10.6705 % ||T1||/||T2|| : 2.8934 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 | | 0.894592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.067713 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.074454 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.182103 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.145141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.189029 Printed all double excitations greater than 0.065331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8870 % Double Excitation Contribution : 6.1130 % ||T1||/||T2|| : 3.9190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.928305 | | 1 3 | 3 1 | 84 | | -0.214705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.107727 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.129443 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.053447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193791 Printed all double excitations greater than 0.049449 ******************************************************************************* -------------------------- 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. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1858932721 5.0584132498 2 0.3709947157 10.0952797482 3 0.4829684998 13.1422414082 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.935863608302441 @@ 3 2 -112.750762164747087 @@ 3 3 -112.638788380670675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8569 % Double Excitation Contribution (+/-): 0.3338 % / 0.8093 % ||T1||/||T2|| : 9.2994 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 | | 0.962857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041370 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.031400 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3364 % Double Excitation Contribution (+/-): 0.7256 % / 1.9379 % ||T1||/||T2|| : 6.0451 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 | | -0.950155 | | 3 1 | 2 4 | 47 | | 0.209147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035861 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.050856 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.065350 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.049382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.032641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2732 % Double Excitation Contribution (+/-): 0.4643 % / 1.2625 % ||T1||/||T2|| : 7.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.925944 | | 1 3 | 3 1 | 84 | | -0.310800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.051046 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.057506 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.044457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026281 ******************************************************************************* -------------------------- 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. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2462753029 6.7014918878 2 0.2575960927 7.0095462499 3 0.6393379383 17.3972702804 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.875481577556840 @@ 4 2 -112.864160787709537 @@ 4 3 -112.482418942078823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4218 % Double Excitation Contribution : 6.5782 % ||T1||/||T2|| : 3.7685 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 | | 0.669798 | | 3 2 | 1 1 | 31 | | -0.669736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.092571 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.092581 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.092578 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.092574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.193310 Printed all double excitations greater than 0.051296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2444 % Double Excitation Contribution : 7.7556 % ||T1||/||T2|| : 3.4488 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 | | 0.666023 | | 3 2 | 1 1 | 31 | | 0.666051 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099070 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099065 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.106459 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.106464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192088 Printed all double excitations greater than 0.055698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4132 % Double Excitation Contribution : 9.5868 % ||T1||/||T2|| : 3.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.656030 | | 3 2 | 2 1 | 32 | | 0.656152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.122058 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.122078 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.117351 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.117334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.190172 Printed all double excitations greater than 0.061925 ******************************************************************************* -------------------------- 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. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2225192397 6.0550565265 2 0.2444726167 6.6524383008 3 0.6396359313 17.4053790822 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.899237640693570 @@ 4 2 -112.877284263764679 @@ 4 3 -112.482120949087417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2473 % Double Excitation Contribution (+/-): 0.3361 % / 1.4166 % ||T1||/||T2|| : 7.4869 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 | | 0.685429 | | 3 2 | 1 1 | 31 | | 0.685421 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.039503 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.039502 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.043276 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.043275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8474 % Double Excitation Contribution (+/-): 0.3719 % / 1.7806 % ||T1||/||T2|| : 6.7421 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 | | -0.685532 | | 3 2 | 1 1 | 31 | | 0.685550 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043457 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.043456 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.051041 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9122 % Double Excitation Contribution (+/-): 0.7911 % / 2.2967 % ||T1||/||T2|| : 5.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.680205 | | 3 2 | 2 1 | 32 | | 0.680233 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.042731 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.060477 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.060481 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.058023 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.042729 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.058018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035144 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 : -113.1217568804260907 Iter. 1: Coupled cluster CCSD energy : -113.0570455366289622 Iter. 2: Coupled cluster CCSD energy : -113.0779958657790303 Iter. 3: Coupled cluster CCSD energy : -113.0845804411096509 Iter. 4: Coupled cluster CCSD energy : -113.0847805888972459 Iter. 5: Coupled cluster CCSD energy : -113.0846511076945546 Iter. 6: Coupled cluster CCSD energy : -113.0844606946794215 Iter. 7: Coupled cluster CCSD energy : -113.0843788080575365 Iter. 8: Coupled cluster CCSD energy : -113.0843751370883155 Iter. 9: Coupled cluster CCSD energy : -113.0843693803940084 Iter. 10: Coupled cluster CCSD energy : -113.0843708556843978 Iter. 11: Coupled cluster CCSD energy : -113.0843698207089716 Iter. 12: Coupled cluster CCSD energy : -113.0843697705037982 Iter. 13: Coupled cluster CCSD energy : -113.0843697203670501 Iter. 14: Coupled cluster CCSD energy : -113.0843697254831568 CCSD energy converged to within 0.10D-07 is -113.084369725483 Final 2-norm of the CC vector function: 2.48220259D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6673895173 Total RSTAR energy: -113.1217568804 Total CCSD energy: -113.0843697255 +--------------------------------------------+ ! 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 0.2248295600 6.1179235380 2 0.3600779847 9.7982203883 3 0.5283628104 14.3774834357 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.859540165515682 @@ 1 2 -112.724291740743965 @@ 1 3 -112.556006915096759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7456 % Double Excitation Contribution : 7.2544 % ||T1||/||T2|| : 3.5756 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 | | -0.667549 | | 3 3 | 1 1 | 151 | | 0.667549 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.123917 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.054337 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.123917 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.054337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0204 % Double Excitation Contribution : 7.9796 % ||T1||/||T2|| : 3.3959 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 | | 0.272995 | | 1 1 | 3 5 | 111 | | -0.259933 | | 2 2 | 1 1 | 136 | | 0.602746 | | 3 3 | 1 1 | 151 | | 0.602746 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.111410 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.114017 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.111410 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.069833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.191855 Printed all double excitations greater than 0.056496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9214 % Double Excitation Contribution : 8.0786 % ||T1||/||T2|| : 3.3732 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 | | 0.855576 | | 1 1 | 2 5 | 110 | | -0.273464 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.080825 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.080825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9055 Printed all single excitations greater than 0.191751 Printed all double excitations greater than 0.056846 -------------------------- 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 0.1672752608 4.5517913906 2 0.1967152156 5.3528933108 3 0.4464221609 12.1477649394 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.917094464679082 @@ 1 2 -112.887654509915663 @@ 1 3 -112.637947564610144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6482 % Double Excitation Contribution (+/-): 0.6716 % / 0.6802 % ||T1||/||T2|| : 8.5427 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 | | 0.684033 | | 3 3 | 1 1 | 151 | | 0.684033 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.059367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2843 % Double Excitation Contribution (+/-): 0.2141 % / 1.5015 % ||T1||/||T2|| : 7.5688 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 | | -0.685525 | | 3 3 | 1 1 | 151 | | 0.685525 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.082831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2537 % Double Excitation Contribution (+/-): 0.2850 % / 1.4613 % ||T1||/||T2|| : 7.5008 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 | | 0.874261 | | 1 1 | 3 5 | 111 | | -0.408688 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.038326 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.038326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026430 ******************************************************************************* -------------------------- 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 0.2372999347 6.4572596951 2 0.4325473533 11.7702122203 3 0.4960061722 13.4970145216 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.847069790819802 @@ 2 2 -112.651822372159927 @@ 2 3 -112.588363553307374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5148 % Double Excitation Contribution : 5.4852 % ||T1||/||T2|| : 4.1510 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 | | 0.945015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.109912 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074958 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.064848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194437 Printed all double excitations greater than 0.046841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9463 % Double Excitation Contribution : 27.0537 % ||T1||/||T2|| : 1.6421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.192222 | | 2 1 | 1 4 | 46 | | 0.804450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.169395 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.364205 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.203039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.170817 Printed all double excitations greater than 0.104026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2701 % Double Excitation Contribution : 8.7299 % ||T1||/||T2|| : 3.2334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.894149 | | 1 2 | 3 1 | 78 | | -0.275738 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.064086 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.135164 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.081262 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.073312 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.079923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191071 Printed all double excitations greater than 0.059093 ******************************************************************************* -------------------------- 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 0.1746418363 4.7522461066 2 0.3647644001 9.9257442367 3 0.4591843565 12.4950419488 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.909727889186826 @@ 2 2 -112.719605325402668 @@ 2 3 -112.625185368952373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7809 % Double Excitation Contribution (+/-): 0.2136 % / 1.0055 % ||T1||/||T2|| : 9.0014 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 | | 0.960808 | | 2 1 | 2 5 | 62 | | -0.209105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.024074 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039500 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.022813 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.025679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6870 % Double Excitation Contribution (+/-): 0.3911 % / 2.9219 % ||T1||/||T2|| : 5.4022 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 | | -0.942621 | | 2 1 | 2 4 | 47 | | 0.205818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042126 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.038287 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.042924 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.091938 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.074625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1140 % Double Excitation Contribution (+/-): 0.3489 % / 2.5371 % ||T1||/||T2|| : 5.8008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.887250 | | 1 2 | 3 1 | 78 | | -0.373614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.043048 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.059840 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.063068 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.041509 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.053517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033977 ******************************************************************************* -------------------------- 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 0.2372999347 6.4572596951 2 0.4325473533 11.7702122203 3 0.4960061722 13.4970145216 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.847069790819816 @@ 3 2 -112.651822372159941 @@ 3 3 -112.588363553307374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5148 % Double Excitation Contribution : 5.4852 % ||T1||/||T2|| : 4.1510 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 | | 0.945015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074958 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.109912 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.064848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194437 Printed all double excitations greater than 0.046841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9463 % Double Excitation Contribution : 27.0537 % ||T1||/||T2|| : 1.6421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.192222 | | 3 1 | 1 4 | 46 | | 0.804450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.364205 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.169395 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.203039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.170817 Printed all double excitations greater than 0.104026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2701 % Double Excitation Contribution : 8.7299 % ||T1||/||T2|| : 3.2334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.894149 | | 1 3 | 3 1 | 84 | | -0.275738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.064086 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.081262 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.135164 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.079923 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.073312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191071 Printed all double excitations greater than 0.059093 ******************************************************************************* -------------------------- 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 0.1746418363 4.7522461066 2 0.3647644001 9.9257442367 3 0.4591843565 12.4950419488 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.909727889186840 @@ 3 2 -112.719605325402682 @@ 3 3 -112.625185368952359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7809 % Double Excitation Contribution (+/-): 0.2136 % / 1.0055 % ||T1||/||T2|| : 9.0014 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 | | 0.960808 | | 3 1 | 2 5 | 62 | | -0.209105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039500 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.022813 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.025679 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.024074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6870 % Double Excitation Contribution (+/-): 0.3911 % / 2.9219 % ||T1||/||T2|| : 5.4022 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 | | -0.942621 | | 3 1 | 2 4 | 47 | | 0.205818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042126 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.038287 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.091938 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.042924 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.074625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1140 % Double Excitation Contribution (+/-): 0.3489 % / 2.5371 % ||T1||/||T2|| : 5.8008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.887250 | | 1 3 | 3 1 | 84 | | -0.373614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.043048 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.059840 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.041509 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.063068 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.053517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033977 ******************************************************************************* -------------------------- 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 0.2208212113 6.0088508234 2 0.2248296063 6.1179247994 3 0.5910141826 16.0823139962 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.863548514146316 @@ 4 2 -112.859540119160641 @@ 4 3 -112.493355542884643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5467 % Double Excitation Contribution : 7.4533 % ||T1||/||T2|| : 3.5238 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 | | 0.666557 | | 3 2 | 1 1 | 31 | | -0.666557 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.102221 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.102221 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.102221 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.102221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192402 Printed all double excitations greater than 0.054602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7978 % Double Excitation Contribution : 10.2022 % ||T1||/||T2|| : 2.9668 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 | | 0.656856 | | 3 2 | 1 1 | 31 | | 0.656856 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.115819 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.115819 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.128050 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.189523 Printed all double excitations greater than 0.063882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0184 % Double Excitation Contribution : 97.9816 % ||T1||/||T2|| : 0.1435 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 | | 0.029703 | | 3 2 | 1 1 | 31 | | 0.029703 | | 4 1 | 1 5 | 25 | | 0.130849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4906 | 0.200414 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.922315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.028414 Printed all double excitations greater than 0.197971 ******************************************************************************* -------------------------- 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 0.1967162637 5.3529218307 2 0.2142589037 5.8302813484 3 0.5473961801 14.8954077729 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.887653461827071 @@ 4 2 -112.870110821803195 @@ 4 3 -112.536973545339933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2844 % Double Excitation Contribution (+/-): 0.2142 % / 1.5015 % ||T1||/||T2|| : 7.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685525 | | 3 2 | 1 1 | 31 | | 0.685525 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036224 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.036224 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.046602 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.046602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5600 % Double Excitation Contribution (+/-): 0.2159 % / 2.2241 % ||T1||/||T2|| : 6.3232 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 | | -0.684488 | | 3 2 | 1 1 | 31 | | 0.684488 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.042958 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.042958 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.060011 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.060011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197545 Printed all double excitations greater than 0.031241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8278 % Double Excitation Contribution (+/-): 7.3093 % / 91.8629 % ||T1||/||T2|| : 0.0914 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 | | -0.062768 | | 3 2 | 1 1 | 31 | | 0.062768 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | -0.207000 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.245982 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.882656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.018197 Printed all double excitations greater than 0.199170 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 : -113.0843697254831568 Iter. 1: Coupled cluster CC3 energy : -113.1218198482272470 Iter. 2: Coupled cluster CC3 energy : -113.1169952408690875 Iter. 3: Coupled cluster CC3 energy : -113.1185688048394269 Iter. 4: Coupled cluster CC3 energy : -113.1193202525247443 Iter. 5: Coupled cluster CC3 energy : -113.1192852050150179 Iter. 6: Coupled cluster CC3 energy : -113.1193222277293984 Iter. 7: Coupled cluster CC3 energy : -113.1193292751375310 Iter. 8: Coupled cluster CC3 energy : -113.1193287813929942 Iter. 9: Coupled cluster CC3 energy : -113.1193288596178661 Iter. 10: Coupled cluster CC3 energy : -113.1193287679855644 Iter. 11: Coupled cluster CC3 energy : -113.1193288201991010 Iter. 12: Coupled cluster CC3 energy : -113.1193288403318604 Iter. 13: Coupled cluster CC3 energy : -113.1193288486513211 CC3 energy converged to within 0.10D-07 is -113.119328848651 Final 2-norm of the CC vector function: 7.26635725D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6673895173 Total RSTAR energy: -113.0843697255 Total CC3 energy: -113.1193288487 +--------------------------------------------+ ! 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= 0.528363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2304343650 6.2704380409 2 0.3566694333 9.7054689851 3 0.5088346516 13.8460952034 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.888894483661460 @@ 1 2 -112.762659415366670 @@ 1 3 -112.610494197075312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6502 % Double Excitation Contribution : 10.3498 % ||T1||/||T2|| : 2.9431 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 | | -0.656458 | | 3 3 | 1 1 | 151 | | 0.656458 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.157713 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.076957 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.157713 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.076957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.189368 Printed all double excitations greater than 0.064342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4099 % Double Excitation Contribution : 16.5901 % ||T1||/||T2|| : 2.2423 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 | | 0.286828 | | 1 1 | 3 5 | 111 | | -0.254297 | | 2 2 | 1 1 | 136 | | 0.563618 | | 3 3 | 1 1 | 151 | | 0.563618 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.168924 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.200992 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.168924 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.109973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.182658 Printed all double excitations greater than 0.081462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5072 % Double Excitation Contribution : 22.4928 % ||T1||/||T2|| : 1.8563 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 | | 0.746717 | | 1 1 | 2 5 | 110 | | -0.392346 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.105030 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.105030 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.190402 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.190402 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.145582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9096 Printed all single excitations greater than 0.176076 Printed all double excitations greater than 0.094853 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= 0.508835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230543 6.273383 2 0.356487 9.700502 3 0.509131 13.854154 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= 0.509131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230542 6.273369 2 0.356487 9.700517 3 0.509127 13.854059 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.610201548679925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7102 % Double Excitation Contribution : 10.2898 % ||T1||/||T2|| : 2.9527 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 | | -0.656685 | | 3 3 | 1 1 | 151 | | 0.656685 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.157034 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.076585 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.157034 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.076585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.189431 Printed all double excitations greater than 0.064155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6826 % Double Excitation Contribution : 16.3174 % ||T1||/||T2|| : 2.2646 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 | | 0.285850 | | 1 1 | 3 5 | 111 | | -0.254101 | | 2 2 | 1 1 | 136 | | 0.565171 | | 3 3 | 1 1 | 151 | | 0.565171 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.167467 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.197906 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.167467 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.109824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.182956 Printed all double excitations greater than 0.080790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2084 % Double Excitation Contribution : 21.7916 % ||T1||/||T2|| : 1.8944 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 | | 0.752139 | | 1 1 | 2 5 | 110 | | -0.389640 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.102900 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.102900 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.184924 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.184924 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.142031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9095 Printed all single excitations greater than 0.176871 Printed all double excitations greater than 0.093363 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= 0.356487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231347 6.295269 2 0.355614 9.676744 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= 0.355614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231348 6.295307 2 0.355614 9.676749 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 -112.763714856762050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1211 % Double Excitation Contribution : 9.8789 % ||T1||/||T2|| : 3.0204 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 | | -0.658241 | | 3 3 | 1 1 | 151 | | 0.658241 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.152371 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.074065 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.152371 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.074065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.189864 Printed all double excitations greater than 0.062861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3292 % Double Excitation Contribution : 14.6708 % ||T1||/||T2|| : 2.4117 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 | | 0.279988 | | 1 1 | 3 5 | 111 | | -0.252852 | | 2 2 | 1 1 | 136 | | 0.574448 | | 3 3 | 1 1 | 151 | | 0.574448 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.158227 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.178973 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.158227 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.108294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.184748 Printed all double excitations greater than 0.076605 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231940 6.311405 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231939 6.311381 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.887389848215406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3904 % Double Excitation Contribution : 9.6096 % ||T1||/||T2|| : 3.0670 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 | | -0.659256 | | 3 3 | 1 1 | 151 | | 0.659256 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.149290 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.072354 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.149290 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.072354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190148 Printed all double excitations greater than 0.061999 -------------------------- 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= 0.446422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1805862273 4.9140012141 2 0.2070885384 5.6351657828 3 0.4354363615 11.8488261323 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.938742621351423 @@ 1 2 -112.912240310289747 @@ 1 3 -112.683892487130294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9294 % Double Excitation Contribution (+/-): 1.2707 % / 0.7999 % ||T1||/||T2|| : 6.8771 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 | | 0.681832 | | 3 3 | 1 1 | 151 | | 0.681832 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.089790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.028779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3073 % Double Excitation Contribution (+/-): 0.2432 % / 2.4495 % ||T1||/||T2|| : 6.0115 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 | | -0.682288 | | 3 3 | 1 1 | 151 | | 0.682288 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.116980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.032819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5396 % Double Excitation Contribution (+/-): 0.3612 % / 2.0991 % ||T1||/||T2|| : 6.2964 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 | | 0.878418 | | 1 1 | 3 5 | 111 | | -0.386902 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.045680 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.045680 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.035295 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.035295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031371 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= 0.435436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180557 4.913218 2 0.207095 5.635342 3 0.435542 11.851708 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= 0.435542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180558 4.913240 2 0.207096 5.635359 3 0.435542 11.851689 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.683787263588243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9387 % Double Excitation Contribution (+/-): 1.2620 % / 0.7993 % ||T1||/||T2|| : 6.8930 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 | | 0.681866 | | 3 3 | 1 1 | 151 | | 0.681866 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.089396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3189 % Double Excitation Contribution (+/-): 0.2429 % / 2.4382 % ||T1||/||T2|| : 6.0248 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 | | -0.682331 | | 3 3 | 1 1 | 151 | | 0.682331 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.116596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5434 % Double Excitation Contribution (+/-): 0.3605 % / 2.0961 % ||T1||/||T2|| : 6.3013 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 | | 0.878426 | | 1 1 | 3 5 | 111 | | -0.386970 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.045616 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.045616 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.035271 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.035271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031347 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= 0.207096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180121 4.901334 2 0.207287 5.640555 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= 0.207287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180122 4.901362 2 0.207287 5.640577 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.912041433470833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0933 % Double Excitation Contribution (+/-): 1.1145 % / 0.7922 % ||T1||/||T2|| : 7.1726 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 | | 0.682434 | | 3 3 | 1 1 | 151 | | 0.682434 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.082264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198084 Printed all double excitations greater than 0.027617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5180 % Double Excitation Contribution (+/-): 0.2405 % / 2.2415 % ||T1||/||T2|| : 6.2682 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 | | -0.683080 | | 3 3 | 1 1 | 151 | | 0.683080 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.109531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031509 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180080 4.900220 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.939249058102192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1073 % Double Excitation Contribution (+/-): 1.1012 % / 0.7915 % ||T1||/||T2|| : 7.1995 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 | | 0.682482 | | 3 3 | 1 1 | 151 | | 0.682482 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.081588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027515 ******************************************************************************* -------------------------- 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= 0.496006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2357115226 6.4140368032 2 0.3946350634 10.7385663339 3 0.4913705880 13.3708738604 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.883617326087887 @@ 2 2 -112.724693785215877 @@ 2 3 -112.627958260618229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1823 % Double Excitation Contribution : 7.8177 % ||T1||/||T2|| : 3.4339 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 | | 0.937456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.145167 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105402 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192023 Printed all double excitations greater than 0.055920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0045 % Double Excitation Contribution : 52.9955 % ||T1||/||T2|| : 0.9418 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 | | 0.658706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.263370 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.523497 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.320535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.137120 Printed all double excitations greater than 0.145596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2876 % Double Excitation Contribution : 42.7124 % ||T1||/||T2|| : 1.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.678311 | | 1 2 | 3 1 | 78 | | -0.244654 | | 2 1 | 1 4 | 46 | | -0.155980 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134590 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.436046 | | 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.156265 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.325206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.151377 Printed all double excitations greater than 0.130709 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= 0.491371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235742 6.414872 2 0.394771 10.742256 3 0.491447 13.372947 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.627882086639445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1919 % Double Excitation Contribution : 7.8081 % ||T1||/||T2|| : 3.4362 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 | | 0.937497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.145042 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105274 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.072126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192033 Printed all double excitations greater than 0.055886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0604 % Double Excitation Contribution : 52.9396 % ||T1||/||T2|| : 0.9428 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 | | 0.659075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.263035 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.523178 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.320455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.137201 Printed all double excitations greater than 0.145519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6098 % Double Excitation Contribution : 42.3902 % ||T1||/||T2|| : 1.1658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.680831 | | 1 2 | 3 1 | 78 | | -0.245310 | | 2 1 | 1 4 | 46 | | -0.154374 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134914 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.433847 | | 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.155893 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.323524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.151802 Printed all double excitations greater than 0.130215 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= 0.394771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236361 6.431703 2 0.397415 10.814200 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= 0.397415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236344 6.431242 2 0.397346 10.812348 Converged root to diff. 0.000068 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.721982375369166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3714 % Double Excitation Contribution : 7.6286 % ||T1||/||T2|| : 3.4797 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 | | 0.938217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.142600 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.102858 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.071914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192220 Printed all double excitations greater than 0.055240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1074 % Double Excitation Contribution : 51.8926 % ||T1||/||T2|| : 0.9628 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 | | 0.665986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.256475 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.517240 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.318937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.138719 Printed all double excitations greater than 0.144073 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237308 6.457478 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237303 6.457342 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.882025900920496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6191 % Double Excitation Contribution : 7.3809 % ||T1||/||T2|| : 3.5424 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 | | 0.939186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.139156 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.099513 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.071562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054336 ******************************************************************************* -------------------------- 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= 0.459184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1728497156 4.7034800206 2 0.3511532110 9.5553649409 3 0.4098498320 11.1525812473 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.946479133095849 @@ 2 2 -112.768175637657933 @@ 2 3 -112.709479016638213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1637 % Double Excitation Contribution (+/-): 0.3242 % / 1.5121 % ||T1||/||T2|| : 7.3114 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 | | 0.957587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.035039 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.053874 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029825 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041721 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.029786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198155 Printed all double excitations greater than 0.027102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7652 % Double Excitation Contribution (+/-): 1.6991 % / 9.5357 % ||T1||/||T2|| : 2.8109 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 | | -0.893726 | | 2 1 | 2 4 | 47 | | 0.191472 | | 2 1 | 1 5 | 61 | | 0.189799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.077735 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.112574 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.178435 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.180944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.188431 Printed all double excitations greater than 0.067037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0349 % Double Excitation Contribution (+/-): 10.7490 % / 57.2161 % ||T1||/||T2|| : 0.6865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.138156 | | 2 1 | 1 4 | 46 | | -0.494790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.287960 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.449412 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.513979 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.167367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.113199 Printed all double excitations greater than 0.164882 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= 0.409850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173251 4.714393 2 0.351945 9.576911 3 0.411506 11.197639 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= 0.411506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173242 4.714149 2 0.351946 9.576945 3 0.411458 11.196334 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.707871138708427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1820 % Double Excitation Contribution (+/-): 0.3208 % / 1.4972 % ||T1||/||T2|| : 7.3488 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 | | 0.957750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.034658 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.053452 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029491 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041357 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.029621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198174 Printed all double excitations greater than 0.026967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1453 % Double Excitation Contribution (+/-): 1.6088 % / 9.2460 % ||T1||/||T2|| : 2.8658 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 | | -0.896562 | | 2 1 | 2 4 | 47 | | 0.191927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.076196 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.109196 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.175076 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.177983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.188834 Printed all double excitations greater than 0.065893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6333 % Double Excitation Contribution (+/-): 10.8615 % / 57.5052 % ||T1||/||T2|| : 0.6802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.143646 | | 2 1 | 1 4 | 46 | | -0.488217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.289522 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.448314 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.516561 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.170087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9163 Printed all single excitations greater than 0.112487 Printed all double excitations greater than 0.165368 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= 0.351946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173699 4.726599 2 0.352811 9.600489 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= 0.352811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173695 4.726482 2 0.352815 9.600571 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.766514332258282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2022 % Double Excitation Contribution (+/-): 0.3173 % / 1.4806 % ||T1||/||T2|| : 7.3907 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 | | 0.957938 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.034244 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.052979 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029146 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040937 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.029429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5608 % Double Excitation Contribution (+/-): 1.5136 % / 8.9256 % ||T1||/||T2|| : 2.9290 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 | | -0.899633 | | 2 1 | 2 4 | 47 | | 0.192460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.074520 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.105507 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.171481 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.174466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.189273 Printed all double excitations greater than 0.064620 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174943 4.760453 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174938 4.760318 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.944390359212008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2574 % Double Excitation Contribution (+/-): 0.3078 % / 1.4348 % ||T1||/||T2|| : 7.5090 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 | | 0.958414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.033154 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.051713 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.028134 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039745 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.028869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026401 ******************************************************************************* -------------------------- 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= 0.496006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2357115226 6.4140368032 2 0.3946350634 10.7385663339 3 0.4913705880 13.3708738604 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.883617326087887 @@ 3 2 -112.724693785215877 @@ 3 3 -112.627958260618229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1823 % Double Excitation Contribution : 7.8177 % ||T1||/||T2|| : 3.4339 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 | | 0.937456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105402 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.145167 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192023 Printed all double excitations greater than 0.055920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0045 % Double Excitation Contribution : 52.9955 % ||T1||/||T2|| : 0.9418 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 | | 0.658706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.523497 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.263370 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.320535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.137120 Printed all double excitations greater than 0.145596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2876 % Double Excitation Contribution : 42.7124 % ||T1||/||T2|| : 1.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.678311 | | 1 3 | 3 1 | 84 | | -0.244654 | | 3 1 | 1 4 | 46 | | -0.155980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134590 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.325206 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.436046 | | 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.156265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.151377 Printed all double excitations greater than 0.130709 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= 0.491371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235742 6.414872 2 0.394771 10.742256 3 0.491447 13.372947 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.627882086639460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1919 % Double Excitation Contribution : 7.8081 % ||T1||/||T2|| : 3.4362 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 | | 0.937497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105274 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.145042 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.072126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192033 Printed all double excitations greater than 0.055886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.0604 % Double Excitation Contribution : 52.9396 % ||T1||/||T2|| : 0.9428 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 | | 0.659075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.523178 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.263035 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.320455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.137201 Printed all double excitations greater than 0.145519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6098 % Double Excitation Contribution : 42.3902 % ||T1||/||T2|| : 1.1658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.680831 | | 1 3 | 3 1 | 84 | | -0.245310 | | 3 1 | 1 4 | 46 | | -0.154374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134914 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.323524 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.433847 | | 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.155893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.151802 Printed all double excitations greater than 0.130215 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= 0.394771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236361 6.431703 2 0.397415 10.814200 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= 0.397415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236344 6.431242 2 0.397346 10.812348 Converged root to diff. 0.000068 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.721982375369166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3714 % Double Excitation Contribution : 7.6286 % ||T1||/||T2|| : 3.4797 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 | | 0.938217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.102858 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.142600 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.071914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192220 Printed all double excitations greater than 0.055240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1074 % Double Excitation Contribution : 51.8926 % ||T1||/||T2|| : 0.9628 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 | | 0.665986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.517240 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.256475 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.318937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.138719 Printed all double excitations greater than 0.144073 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237308 6.457478 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237303 6.457342 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.882025900920496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6191 % Double Excitation Contribution : 7.3809 % ||T1||/||T2|| : 3.5424 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 | | 0.939186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.099513 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.139156 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.071562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054336 ******************************************************************************* -------------------------- 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= 0.459184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1728497156 4.7034800206 2 0.3511532110 9.5553649409 3 0.4098498320 11.1525812473 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.946479133095849 @@ 3 2 -112.768175637657919 @@ 3 3 -112.709479016638213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1637 % Double Excitation Contribution (+/-): 0.3242 % / 1.5121 % ||T1||/||T2|| : 7.3114 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 | | 0.957587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.053874 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029825 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041721 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.035039 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.029786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198155 Printed all double excitations greater than 0.027102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7652 % Double Excitation Contribution (+/-): 1.6991 % / 9.5357 % ||T1||/||T2|| : 2.8109 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 | | -0.893726 | | 3 1 | 2 4 | 47 | | 0.191472 | | 3 1 | 1 5 | 61 | | 0.189799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.077735 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.178435 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.112574 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.180944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.188431 Printed all double excitations greater than 0.067037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0349 % Double Excitation Contribution (+/-): 10.7490 % / 57.2161 % ||T1||/||T2|| : 0.6865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.138156 | | 3 1 | 1 4 | 46 | | -0.494790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.449412 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.287960 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.513979 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.167367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.113199 Printed all double excitations greater than 0.164882 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= 0.409850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173251 4.714393 2 0.351945 9.576911 3 0.411506 11.197639 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= 0.411506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173242 4.714149 2 0.351946 9.576945 3 0.411458 11.196334 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.707871138708427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1820 % Double Excitation Contribution (+/-): 0.3208 % / 1.4972 % ||T1||/||T2|| : 7.3488 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 | | 0.957750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.053452 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029491 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041357 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.034658 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.029621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198174 Printed all double excitations greater than 0.026967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1453 % Double Excitation Contribution (+/-): 1.6088 % / 9.2460 % ||T1||/||T2|| : 2.8658 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 | | -0.896562 | | 3 1 | 2 4 | 47 | | 0.191927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.076196 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.175076 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.109196 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.177983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.188834 Printed all double excitations greater than 0.065893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6333 % Double Excitation Contribution (+/-): 10.8615 % / 57.5052 % ||T1||/||T2|| : 0.6802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.143646 | | 3 1 | 1 4 | 46 | | -0.488217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.448314 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.289522 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.516561 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.170087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9163 Printed all single excitations greater than 0.112487 Printed all double excitations greater than 0.165368 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= 0.351946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173699 4.726599 2 0.352811 9.600489 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= 0.352811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173695 4.726482 2 0.352815 9.600571 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.766514332258282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2022 % Double Excitation Contribution (+/-): 0.3173 % / 1.4806 % ||T1||/||T2|| : 7.3907 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 | | 0.957938 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.052979 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029146 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040937 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.034244 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.029429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5608 % Double Excitation Contribution (+/-): 1.5136 % / 8.9256 % ||T1||/||T2|| : 2.9290 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 | | -0.899633 | | 3 1 | 2 4 | 47 | | 0.192460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.074520 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.171481 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.105507 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.174466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.189273 Printed all double excitations greater than 0.064620 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174943 4.760453 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174938 4.760318 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.944390359212008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2574 % Double Excitation Contribution (+/-): 0.3078 % / 1.4348 % ||T1||/||T2|| : 7.5090 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 | | 0.958414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.051713 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.028134 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039745 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.033154 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.028869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026401 ******************************************************************************* -------------------------- 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= 0.591014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2266732154 6.1680919540 2 0.2300634038 6.2603436725 3 0.4926975902 13.4069834252 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.892655633263630 @@ 4 2 -112.889265444884927 @@ 4 3 -112.626631258491230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7402 % Double Excitation Contribution : 12.2598 % ||T1||/||T2|| : 2.6752 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 | | 0.649024 | | 3 2 | 1 1 | 31 | | -0.649024 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.141495 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.141495 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.141495 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.141495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.187339 Printed all double excitations greater than 0.070028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8220 % Double Excitation Contribution : 15.1780 % ||T1||/||T2|| : 2.3640 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 | | 0.638510 | | 3 2 | 1 1 | 31 | | 0.638510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.149056 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.149056 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.162741 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.162741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.184198 Printed all double excitations greater than 0.077918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2590 % Double Excitation Contribution : 98.7410 % ||T1||/||T2|| : 0.1129 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 | | 0.040944 | | 3 2 | 1 1 | 31 | | 0.040944 | | 4 1 | 1 5 | 25 | | 0.089745 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.927241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.022441 Printed all double excitations greater than 0.198737 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= 0.492698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227050 6.178353 2 0.230634 6.275879 3 0.496988 13.523734 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= 0.496988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227030 6.177792 2 0.230609 6.275197 3 0.496810 13.518878 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= 0.496810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227031 6.177822 2 0.230611 6.275232 3 0.496817 13.519081 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.622511747081887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2139 % Double Excitation Contribution : 11.7861 % ||T1||/||T2|| : 2.7358 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 | | 0.650817 | | 3 2 | 1 1 | 31 | | -0.650817 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.137842 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.137842 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.137842 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.137842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.187845 Printed all double excitations greater than 0.068662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2997 % Double Excitation Contribution : 14.7003 % ||T1||/||T2|| : 2.4089 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 | | 0.640346 | | 3 2 | 1 1 | 31 | | 0.640346 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.145883 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.145883 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.159474 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.159474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.184716 Printed all double excitations greater than 0.076682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2738 % Double Excitation Contribution : 98.7262 % ||T1||/||T2|| : 0.1136 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 | | 0.040147 | | 3 2 | 1 1 | 31 | | 0.040147 | | 4 1 | 1 5 | 25 | | 0.091231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | 4906 | 0.198823 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.927212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.022573 Printed all double excitations greater than 0.198722 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= 0.230611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227980 6.203661 2 0.231942 6.311469 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= 0.231942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227974 6.203502 2 0.231935 6.311277 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.887393683295500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1782 % Double Excitation Contribution : 10.8218 % ||T1||/||T2|| : 2.8706 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 | | 0.654446 | | 3 2 | 1 1 | 31 | | -0.654446 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.130193 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.130193 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.130193 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.130193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.188868 Printed all double excitations greater than 0.065793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2936 % Double Excitation Contribution : 13.7064 % ||T1||/||T2|| : 2.5092 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 | | 0.644144 | | 3 2 | 1 1 | 31 | | 0.644144 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.139166 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.139166 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.152534 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.152534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.185789 Printed all double excitations greater than 0.074044 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227992 6.203991 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.891336364581576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1843 % Double Excitation Contribution : 10.8157 % ||T1||/||T2|| : 2.8715 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 | | 0.654469 | | 3 2 | 1 1 | 31 | | -0.654469 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.130149 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.130149 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.130149 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.130149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.188875 Printed all double excitations greater than 0.065775 ******************************************************************************* -------------------------- 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= 0.547396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070671592 5.6345840263 2 0.2210193055 6.0142412387 3 0.4464799892 12.1493385275 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.912261689450830 @@ 4 2 -112.898309543192326 @@ 4 3 -112.672848859476673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1838 % Double Excitation Contribution (+/-): 0.2441 % / 2.5721 % ||T1||/||T2|| : 5.8744 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 | | 0.681821 | | 3 2 | 1 1 | 31 | | 0.681821 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053387 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.053387 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.067841 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.067841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2164 % Double Excitation Contribution (+/-): 0.2602 % / 3.5233 % ||T1||/||T2|| : 5.0428 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 | | -0.679883 | | 3 2 | 1 1 | 31 | | 0.679883 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.058827 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.058827 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.080482 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.080482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3976 % Double Excitation Contribution (+/-): 7.7285 % / 90.8739 % ||T1||/||T2|| : 0.1191 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 | | -0.081545 | | 3 2 | 1 1 | 31 | | 0.081545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | -0.207627 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.254806 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.877063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.023644 Printed all double excitations greater than 0.198597 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= 0.446480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207095 5.635349 2 0.221394 6.024429 3 0.451023 12.272973 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= 0.451023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207083 5.635003 2 0.221371 6.023807 3 0.450828 12.267654 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= 0.450828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207081 5.634970 2 0.221370 6.023780 3 0.450836 12.267883 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.668492420313768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3036 % Double Excitation Contribution (+/-): 0.2433 % / 2.4531 % ||T1||/||T2|| : 6.0072 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 | | 0.682276 | | 3 2 | 1 1 | 31 | | 0.682276 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.051396 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051396 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.065708 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.065708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.032842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3572 % Double Excitation Contribution (+/-): 0.2582 % / 3.3846 % ||T1||/||T2|| : 5.1431 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 | | -0.680419 | | 3 2 | 1 1 | 31 | | 0.680419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.056921 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.056921 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.078433 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.078433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3604 % Double Excitation Contribution (+/-): 7.7320 % / 90.9076 % ||T1||/||T2|| : 0.1174 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 | | -0.080465 | | 3 2 | 1 1 | 31 | | 0.080465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | -0.208997 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.254849 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.877337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.023327 Printed all double excitations greater than 0.198635 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= 0.221370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207272 5.640158 2 0.222167 6.045470 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= 0.222167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207275 5.640252 2 0.222170 6.045551 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.897158934225033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5078 % Double Excitation Contribution (+/-): 0.2407 % / 2.2515 % ||T1||/||T2|| : 6.2550 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 | | 0.683042 | | 3 2 | 1 1 | 31 | | 0.683042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047934 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047934 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061966 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6021 % Double Excitation Contribution (+/-): 0.2540 % / 3.1440 % ||T1||/||T2|| : 5.3319 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 | | -0.681342 | | 3 2 | 1 1 | 31 | | 0.681342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053578 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.053578 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.074761 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.074761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036867 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207279 5.640347 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.912049888137346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5173 % Double Excitation Contribution (+/-): 0.2406 % / 2.2421 % ||T1||/||T2|| : 6.2673 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 | | 0.683076 | | 3 2 | 1 1 | 31 | | 0.683076 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047760 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047760 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061795 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031513 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6673895173 Total MP2 energy: -113.0947021482 Total CC2 energy: -113.1217568804 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2575959 | 7.00954 | 56535.755 | 94.41 | | ^1A1 | 2 | 0.3339045 | 9.08600 | 73283.562 | 90.43 | | ^1A1 | 3 | 0.5154187 | 14.02526 | 113121.338 | 94.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1946697 | 5.29723 | 42725.062 | 98.50 | | ^3A1 | 2 | 0.2225204 | 6.05509 | 48837.579 | 98.25 | | ^3A1 | 3 | 0.4479897 | 12.19042 | 98322.378 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2447408 | 6.65974 | 53714.396 | 94.46 | | ^1B1 | 2 | 0.4516897 | 12.29110 | 99134.440 | 89.33 | | ^1B1 | 3 | 0.5128079 | 13.95421 | 112548.331 | 93.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1858933 | 5.05841 | 40798.857 | 98.86 | | ^3B1 | 2 | 0.3709947 | 10.09528 | 81423.928 | 97.34 | | ^3B1 | 3 | 0.4829685 | 13.14224 | 105999.332 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2447408 | 6.65974 | 53714.396 | 94.46 | | ^1B2 | 2 | 0.4516897 | 12.29110 | 99134.440 | 89.33 | | ^1B2 | 3 | 0.5128079 | 13.95421 | 112548.331 | 93.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1858933 | 5.05841 | 40798.857 | 98.86 | | ^3B2 | 2 | 0.3709947 | 10.09528 | 81423.928 | 97.34 | | ^3B2 | 3 | 0.4829685 | 13.14224 | 105999.332 | 98.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2462753 | 6.70149 | 54051.181 | 93.42 | | ^1A2 | 2 | 0.2575961 | 7.00955 | 56535.807 | 92.24 | | ^1A2 | 3 | 0.6393379 | 17.39727 | 140318.457 | 90.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2225192 | 6.05506 | 48837.328 | 98.25 | | ^3A2 | 2 | 0.2444726 | 6.65244 | 53655.537 | 97.85 | | ^3A2 | 3 | 0.6396359 | 17.40538 | 140383.859 | 96.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8641610268 2 ^1A1 -112.7878524018 3 ^1A1 -112.6063381340 1 ^3A1 -112.9270871732 2 ^3A1 -112.8992364949 3 ^3A1 -112.6737671572 1 ^1B1 -112.8770160838 2 ^1B1 -112.6700671315 3 ^1B1 -112.6089489480 1 ^3B1 -112.9358636083 2 ^3B1 -112.7507621647 3 ^3B1 -112.6387883807 1 ^1B2 -112.8770160838 2 ^1B2 -112.6700671315 3 ^1B2 -112.6089489480 1 ^3B2 -112.9358636083 2 ^3B2 -112.7507621647 3 ^3B2 -112.6387883807 1 ^1A2 -112.8754815776 2 ^1A2 -112.8641607877 3 ^1A2 -112.4824189421 1 ^3A2 -112.8992376407 2 ^3A2 -112.8772842638 3 ^3A2 -112.4821209491 Total SCF energy: -112.6673895173 Total RSTAR energy: -113.1217568804 Total CCSD energy: -113.0843697255 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2248296 | 6.11792 | 49344.384 | 92.75 | | ^1A1 | 2 | 0.3600780 | 9.79822 | 79027.982 | 92.02 | | ^1A1 | 3 | 0.5283628 | 14.37748 | 115962.232 | 91.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1672753 | 4.55179 | 36712.676 | 98.65 | | ^3A1 | 2 | 0.1967152 | 5.35289 | 43173.999 | 98.28 | | ^3A1 | 3 | 0.4464222 | 12.14776 | 97978.338 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2372999 | 6.45726 | 52081.315 | 94.51 | | ^1B1 | 2 | 0.4325474 | 11.77021 | 94933.170 | 72.95 | | ^1B1 | 3 | 0.4960062 | 13.49701 | 108860.771 | 91.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1746418 | 4.75225 | 38329.452 | 98.78 | | ^3B1 | 2 | 0.3647644 | 9.92574 | 80056.532 | 96.69 | | ^3B1 | 3 | 0.4591844 | 12.49504 | 100779.316 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2372999 | 6.45726 | 52081.315 | 94.51 | | ^1B2 | 2 | 0.4325474 | 11.77021 | 94933.170 | 72.95 | | ^1B2 | 3 | 0.4960062 | 13.49701 | 108860.771 | 91.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1746418 | 4.75225 | 38329.452 | 98.78 | | ^3B2 | 2 | 0.3647644 | 9.92574 | 80056.532 | 96.69 | | ^3B2 | 3 | 0.4591844 | 12.49504 | 100779.316 | 97.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2208212 | 6.00885 | 48464.654 | 92.55 | | ^1A2 | 2 | 0.2248296 | 6.11792 | 49344.395 | 89.80 | | ^1A2 | 3 | 0.5910142 | 16.08231 | 129712.619 | 2.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1967163 | 5.35292 | 43174.229 | 98.28 | | ^3A2 | 2 | 0.2142589 | 5.83028 | 47024.393 | 97.56 | | ^3A2 | 3 | 0.5473962 | 14.89541 | 120139.574 | 0.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8595401655 2 ^1A1 -112.7242917407 3 ^1A1 -112.5560069151 1 ^3A1 -112.9170944647 2 ^3A1 -112.8876545099 3 ^3A1 -112.6379475646 1 ^1B1 -112.8470697908 2 ^1B1 -112.6518223722 3 ^1B1 -112.5883635533 1 ^3B1 -112.9097278892 2 ^3B1 -112.7196053254 3 ^3B1 -112.6251853690 1 ^1B2 -112.8470697908 2 ^1B2 -112.6518223722 3 ^1B2 -112.5883635533 1 ^3B2 -112.9097278892 2 ^3B2 -112.7196053254 3 ^3B2 -112.6251853690 1 ^1A2 -112.8635485141 2 ^1A2 -112.8595401192 3 ^1A2 -112.4933555429 1 ^3A2 -112.8876534618 2 ^3A2 -112.8701108218 3 ^3A2 -112.5369735453 Total SCF energy: -112.6673895173 Total RSTAR energy: -113.0843697255 Total CC3 energy: -113.1193288487 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2319390 | 6.31138 | 50904.726 | 90.39 | | ^1A1 | 2 | 0.3556140 | 9.67675 | 78048.249 | 85.33 | | ^1A1 | 3 | 0.5091273 | 13.85406 | 111740.525 | 78.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1800798 | 4.90022 | 39522.945 | 98.11 | | ^3A1 | 2 | 0.2072874 | 5.64058 | 45494.329 | 97.52 | | ^3A1 | 3 | 0.4355416 | 11.85169 | 95590.328 | 97.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2373029 | 6.45734 | 52081.976 | 92.62 | | ^1B1 | 2 | 0.3973465 | 10.81235 | 87207.470 | 48.11 | | ^1B1 | 3 | 0.4914468 | 13.37295 | 107860.096 | 57.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1749385 | 4.76032 | 38394.560 | 98.26 | | ^3B1 | 2 | 0.3528145 | 9.60057 | 77433.835 | 89.56 | | ^3B1 | 3 | 0.4114577 | 11.19633 | 90304.528 | 31.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2373029 | 6.45734 | 52081.976 | 92.62 | | ^1B2 | 2 | 0.3973465 | 10.81235 | 87207.470 | 48.11 | | ^1B2 | 3 | 0.4914468 | 13.37295 | 107860.096 | 57.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1749385 | 4.76032 | 38394.560 | 98.26 | | ^3B2 | 2 | 0.3528145 | 9.60057 | 77433.835 | 89.56 | | ^3B2 | 3 | 0.4114577 | 11.19633 | 90304.528 | 31.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2279925 | 6.20399 | 50038.566 | 89.18 | | ^1A2 | 2 | 0.2319352 | 6.31128 | 50903.884 | 86.29 | | ^1A2 | 3 | 0.4968171 | 13.51908 | 109038.749 | 1.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2072790 | 5.64035 | 45492.473 | 97.52 | | ^3A2 | 2 | 0.2221699 | 6.04555 | 48760.660 | 96.60 | | ^3A2 | 3 | 0.4508364 | 12.26788 | 98947.158 | 1.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8873898482 2 ^1A1 -112.7637148568 3 ^1A1 -112.6102015487 1 ^3A1 -112.9392490581 2 ^3A1 -112.9120414335 3 ^3A1 -112.6837872636 1 ^1B1 -112.8820259009 2 ^1B1 -112.7219823754 3 ^1B1 -112.6278820866 1 ^3B1 -112.9443903592 2 ^3B1 -112.7665143323 3 ^3B1 -112.7078711387 1 ^1B2 -112.8820259009 2 ^1B2 -112.7219823754 3 ^1B2 -112.6278820866 1 ^3B2 -112.9443903592 2 ^3B2 -112.7665143323 3 ^3B2 -112.7078711387 1 ^1A2 -112.8913363646 2 ^1A2 -112.8873936833 3 ^1A2 -112.6225117471 1 ^3A2 -112.9120498881 2 ^3A2 -112.8971589342 3 ^3A2 -112.6684924203 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 35483.671 3565.169 Date and time (Linux) : Wed Oct 9 15:42:15 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 51 minutes 25 seconds Total wall time used in DALTON: 59 minutes 25 seconds Date and time (Linux) : Wed Oct 9 15:42:15 2019 Host name : nazare070.cluster