************************************************************************ *************** 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 15:40:41 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 ---------------------------- 9 : 0.00000000 0.00000000 0.51363560 Isotope 1 5 : 0.00000000 0.00000000 -0.88636440 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8863644034 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.825626 0.000000 1.000000 0.000000 IC 3.825626 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 132103.61 MHz ( 4.406502 cm-1) @ Nuclear repulsion energy : 32.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F 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 0.19089835 0.48521518 1.61850363 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 0.64 seconds Total CPU time used in HERMIT: 0.68 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.391464 -7.826196 -1.788232 -0.746174 -0.325980 -0.107055 Huckel EWMO eigenvalues for symmetry : 2 -0.838697 -0.201203 Huckel EWMO eigenvalues for symmetry : 3 -0.838697 -0.201203 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:40:41 2019 Host name : nazare079.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 0.22 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -122.324171355 4.76D+00 -1.22D+02 5 1 1 0 Virial theorem: -V/T = 1.970073 @ MULPOP B -0.06; F 0.06; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.007033407 1.43D+00 -6.83D-01 5 1 1 0 Virial theorem: -V/T = 1.938727 @ MULPOP B -0.59; F 0.59; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.061385141 3.08D-01 -5.44D-02 5 1 1 0 Virial theorem: -V/T = 1.957542 @ MULPOP B -0.71; F 0.71; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.066707242 8.01D-02 -5.32D-03 5 1 1 0 Virial theorem: -V/T = 1.954649 @ MULPOP B -0.67; F 0.67; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.067253934 1.75D-02 -5.47D-04 5 1 1 0 Virial theorem: -V/T = 1.955143 @ MULPOP B -0.69; F 0.69; ----------------------------------------------------------------------------- @ 6 -123.067307501 3.64D-03 -5.36D-05 5 1 1 0 Virial theorem: -V/T = 1.955089 @ MULPOP B -0.70; F 0.70; ----------------------------------------------------------------------------- @ 7 -123.067309800 6.05D-04 -2.30D-06 5 1 1 0 Virial theorem: -V/T = 1.955110 @ MULPOP B -0.70; F 0.70; ----------------------------------------------------------------------------- @ 8 -123.067309853 7.51D-05 -5.23D-08 5 1 1 0 Virial theorem: -V/T = 1.955106 @ MULPOP B -0.70; F 0.70; ----------------------------------------------------------------------------- @ 9 -123.067309853 8.58D-06 -7.24D-10 5 1 1 0 Virial theorem: -V/T = 1.955106 @ MULPOP B -0.70; F 0.70; ----------------------------------------------------------------------------- @ 10 -123.067309853 9.34D-07 -7.13D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.067309853359 9.34D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.47022911 -7.69153062 -1.94807737 -0.99824899 -0.35033446 0.14707982 0.24466645 0.54629700 0.54688311 0.75881496 0.93907989 0.96273613 1.64238552 1.73897309 2.01332763 2.04418125 2.39796698 2.62382633 3.05581498 3.28509751 3.74224541 4.85000084 5.74840365 6.74315262 7.43946311 2 B1 -1.04171944 0.14631407 0.42320190 0.69051686 0.91234548 1.24675471 1.93290535 2.12057162 2.38621427 2.72255462 3.46748154 5.99436379 7.24665314 7.90451777 9.01420366 10.70444806 3 B2 -1.04171944 0.14631407 0.42320190 0.69051686 0.91234548 1.24675471 1.93290535 2.12057162 2.38621427 2.72255462 3.46748154 5.99436379 7.24665314 7.90451777 9.01420366 10.70444806 4 A2 0.54629700 1.73897309 2.04418125 3.05581498 7.43946311 9.15148978 E(LUMO) : 0.14631407 au (symmetry 2) - E(HOMO) : -0.35033446 au (symmetry 1) ------------------------------------------ gap : 0.49664853 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.401 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.067309853359 @ Nuclear repulsion: 32.142857142857 @ Electronic energy: -155.210166996217 @ Final gradient norm: 0.000000934476 Date and time (Linux) : Wed Oct 9 15:40:41 2019 Host name : nazare079.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 B :s 0.0018 0.9891 -0.0769 0.0382 0.0064 0.0273 -0.1035 2 B :s 0.0059 0.0105 0.6236 -0.5605 0.6814 0.0100 -0.0866 3 B :s 0.0005 0.0218 -0.0340 0.0254 -0.0471 -0.7656 0.5517 4 B :s -0.0031 -0.0078 -0.2362 0.2429 0.3310 2.8723 -3.3471 5 B :pz -0.0009 0.0915 0.6810 -0.7957 -0.6616 0.2699 -0.3250 6 B :pz 0.0042 -0.0619 -0.2741 0.3217 0.1890 -0.6606 -0.7927 7 B :pz 0.0003 -0.0310 -0.2423 0.2892 0.1138 0.9565 1.1696 8 B :dxx 0.0001 -0.0019 -0.0130 0.0076 0.0040 -0.0695 0.1257 9 B :dyy 0.0001 -0.0019 -0.0130 0.0076 0.0040 -0.0695 0.1257 10 B :dzz -0.0003 0.0094 0.0417 -0.0446 -0.0242 -0.0837 0.0784 11 B :dxx 0.0003 0.0000 -0.0217 0.0180 -0.0051 -0.4870 0.6487 12 B :dyy 0.0003 0.0000 -0.0217 0.0180 -0.0051 -0.4870 0.6487 13 B :dzz 0.0006 0.0006 0.0041 -0.0119 -0.0304 -0.4080 0.6901 14 B :fxxz -0.0002 0.0026 0.0125 -0.0171 -0.0055 0.0620 0.0490 15 B :fyyz -0.0002 0.0026 0.0125 -0.0171 -0.0055 0.0620 0.0490 16 B :fzzz -0.0004 0.0042 0.0196 -0.0227 -0.0102 0.0726 0.0567 17 F :s 0.9941 -0.0176 -0.0313 0.0260 0.0037 -0.0026 0.0071 18 F :s -0.0156 0.0056 0.8937 0.2629 -0.1521 -0.1560 -0.0748 19 F :s 0.0093 -0.0073 -0.0197 0.0222 0.0110 0.0478 0.0436 20 F :s -0.0075 0.0072 -0.4114 0.4496 -0.0429 -0.5075 0.1701 21 F :pz -0.0057 -0.0597 -0.2973 1.0896 0.0547 -0.1407 0.0428 22 F :pz 0.0032 0.0491 0.1295 -0.1689 -0.0424 -0.0801 -0.1193 23 F :pz 0.0033 0.0206 0.1600 -0.2220 -0.0609 -0.0979 -0.3759 26 F :dzz 0.0017 0.0050 0.0103 -0.0110 -0.0057 0.0026 -0.0001 27 F :dxx 0.0031 -0.0085 -0.0123 0.0230 0.0143 0.0209 0.0285 28 F :dyy 0.0031 -0.0085 -0.0123 0.0230 0.0143 0.0209 0.0285 29 F :dzz 0.0028 -0.0061 0.0021 0.0087 0.0011 0.0683 0.0628 32 F :fzzz -0.0001 -0.0039 -0.0108 0.0131 0.0038 0.0000 0.0023 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 0.0709 0.1039 -0.1704 -0.3075 -0.1340 0.0000 2 B :s -0.0000 0.5785 0.9065 -0.7486 -1.8052 -0.1422 0.0000 3 B :s -0.0000 -1.1275 -2.1622 0.7414 -0.2714 3.6276 0.0000 4 B :s 0.0000 1.2558 3.6402 -1.2973 -0.5469 -1.6877 -0.0000 5 B :pz -0.0000 0.2295 -0.0280 1.5222 0.8207 -0.9524 0.0000 6 B :pz -0.0000 -2.3239 -3.5277 -5.2441 -2.6319 6.6406 0.0000 7 B :pz -0.0000 0.5648 0.2428 -0.7287 0.7174 -0.2305 0.0000 8 B :dxx 0.0218 -0.0236 -0.2460 0.1743 0.0609 -0.0398 -0.2499 9 B :dyy -0.0218 -0.0236 -0.2460 0.1743 0.0609 -0.0398 0.2499 10 B :dzz 0.0000 -0.0638 -0.3379 -0.0330 0.1218 0.6433 -0.0000 11 B :dxx -0.5074 -0.6948 -0.9916 0.6746 0.5535 0.8020 0.1915 12 B :dyy 0.5074 -0.6948 -0.9916 0.6746 0.5535 0.8020 -0.1915 13 B :dzz -0.0000 0.0780 -2.2977 -0.9639 0.6944 0.8462 0.0000 14 B :fxxz -0.0244 0.1668 0.1703 0.3429 0.2051 -0.5784 -0.3663 15 B :fyyz 0.0244 0.1668 0.1703 0.3429 0.2051 -0.5784 0.3663 16 B :fzzz 0.0000 0.2343 0.1005 0.2146 0.2737 -0.6292 -0.0000 17 F :s 0.0000 0.0515 0.0387 0.1549 0.0135 -0.0786 -0.0000 18 F :s 0.0000 0.3208 0.3353 0.4932 0.3602 0.0881 -0.0000 19 F :s -0.0000 -0.0847 0.0807 0.0064 0.5304 0.4427 0.0000 20 F :s 0.0000 0.4682 3.5649 2.1364 -2.2017 -6.4473 -0.0000 21 F :pz 0.0000 -0.0896 0.2524 -0.1203 0.2008 -0.5723 -0.0000 22 F :pz -0.0000 -0.5065 -0.2361 -0.9075 -0.1134 1.5478 0.0000 23 F :pz 0.0000 -0.1484 0.2973 3.2127 -1.1031 0.9611 -0.0000 24 F :dxx -0.0066 -0.0118 0.0081 -0.0209 0.0502 0.0391 -0.0181 25 F :dyy 0.0066 -0.0118 0.0081 -0.0209 0.0502 0.0391 0.0181 26 F :dzz 0.0000 -0.0098 0.0012 0.0112 0.0442 0.0656 -0.0000 27 F :dxx -0.0093 -0.1051 0.0242 -0.0118 0.3462 0.4600 -0.1011 28 F :dyy 0.0093 -0.1051 0.0242 -0.0118 0.3462 0.4600 0.1011 29 F :dzz -0.0000 0.0607 0.0573 -0.0101 0.5370 0.0670 0.0000 30 F :fxxz 0.0031 0.0180 -0.0044 0.0426 -0.0059 -0.0408 -0.0117 31 F :fyyz -0.0031 0.0180 -0.0044 0.0426 -0.0059 -0.0408 0.0117 32 F :fzzz -0.0000 0.0124 0.0103 0.0506 -0.0106 -0.0450 0.0000 Orbital 15 1 B :s 0.2925 2 B :s 0.3444 3 B :s -3.8042 4 B :s 2.6841 5 B :pz 0.1848 6 B :pz -4.1302 7 B :pz -0.1353 8 B :dxx -0.7184 9 B :dyy -0.7184 10 B :dzz -0.6548 11 B :dxx -0.9402 12 B :dyy -0.9402 13 B :dzz -2.2524 14 B :fxxz 0.1327 15 B :fyyz 0.1327 16 B :fzzz -0.2469 17 F :s -0.0472 18 F :s -0.3027 19 F :s -0.4491 20 F :s 10.5201 21 F :pz -0.3311 22 F :pz 0.1148 23 F :pz -0.5618 24 F :dxx -0.0302 25 F :dyy -0.0302 26 F :dzz -0.0342 27 F :dxx -0.3107 28 F :dyy -0.3107 29 F :dzz -0.6065 30 F :fxxz -0.0203 31 F :fyyz -0.0203 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.6094 -0.3185 -0.3926 -0.4449 -1.8331 -2.7671 -0.0000 2 B :px 0.3162 0.7314 -1.8649 3.6055 1.0562 7.0906 0.0000 3 B :px 0.1998 -1.1200 0.9110 -0.3258 -0.1554 0.4370 0.0000 4 B :dxz -0.0616 0.0603 -0.1125 0.1423 -0.0993 0.7306 0.0000 5 B :dxz 0.0005 -0.0257 0.3357 1.8808 -1.4230 1.0870 0.0000 6 B :fxxx -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 -0.2041 7 B :fxyy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 0.6124 8 B :fxzz -0.0201 -0.0434 0.1046 0.0005 -0.2667 -0.1230 0.0000 9 F :px -0.9457 0.2809 0.2564 -0.2978 -0.0184 0.5176 -0.0000 10 F :px 0.0861 -0.1225 0.0920 -0.5083 -0.8042 -0.2047 -0.0000 11 F :px 0.0979 0.0980 0.3651 -1.8903 3.1846 -3.3356 -0.0000 12 F :dxz 0.0216 -0.0032 0.0147 -0.0072 0.0339 -0.0145 0.0000 13 F :dxz 0.0268 0.0261 -0.0472 0.1618 0.0486 0.5338 -0.0000 14 F :fxxx -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 -0.0000 15 F :fxyy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 0.0000 16 F :fxzz -0.0165 0.0076 0.0068 0.0142 0.0479 -0.0417 0.0000 Orbital 8 9 10 11 1 B :px 0.7232 0.3420 -0.4316 3.6192 2 B :px 0.3779 5.0490 1.4538 -0.1445 3 B :px -0.0519 -0.7980 -0.0816 -1.0880 4 B :dxz -0.4317 0.4275 -1.1350 1.4515 5 B :dxz 1.3575 0.3310 -0.2653 0.8114 6 B :fxxx -0.0304 -0.8350 -0.1410 -0.0815 7 B :fxyy -0.0304 -0.8350 -0.1410 -0.0815 8 B :fxzz 0.7892 -0.3623 -1.1091 0.4415 9 F :px 0.3638 0.3159 0.1609 -1.9684 10 F :px -0.5985 -1.2229 1.5266 1.8006 11 F :px -2.1826 -0.6246 0.4542 -2.1879 12 F :dxz 0.0151 -0.0358 0.0158 -0.0059 13 F :dxz 0.2696 0.0507 0.3781 1.4441 14 F :fxxx 0.0222 0.0603 -0.0414 -0.1898 15 F :fxyy 0.0222 0.0603 -0.0414 -0.1898 16 F :fxzz 0.0293 0.0524 -0.0249 -0.2239 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.6094 -0.3185 -0.3926 -0.4449 -1.8331 -2.7671 -0.0000 2 B :py 0.3162 0.7314 -1.8649 3.6055 1.0562 7.0906 -0.0000 3 B :py 0.1998 -1.1200 0.9110 -0.3258 -0.1554 0.4370 0.0000 4 B :dyz -0.0616 0.0603 -0.1125 0.1423 -0.0993 0.7306 -0.0000 5 B :dyz 0.0005 -0.0257 0.3357 1.8808 -1.4230 1.0870 -0.0000 6 B :fxxy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 0.6124 7 B :fyyy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 -0.2041 8 B :fyzz -0.0201 -0.0434 0.1046 0.0005 -0.2667 -0.1230 0.0000 9 F :py -0.9457 0.2809 0.2564 -0.2978 -0.0184 0.5176 -0.0000 10 F :py 0.0861 -0.1225 0.0920 -0.5083 -0.8042 -0.2047 0.0000 11 F :py 0.0979 0.0980 0.3651 -1.8903 3.1846 -3.3356 0.0000 12 F :dyz 0.0216 -0.0032 0.0147 -0.0072 0.0339 -0.0145 0.0000 13 F :dyz 0.0268 0.0261 -0.0472 0.1618 0.0486 0.5338 -0.0000 14 F :fxxy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 0.0000 15 F :fyyy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 -0.0000 16 F :fyzz -0.0165 0.0076 0.0068 0.0142 0.0479 -0.0417 -0.0000 Orbital 8 9 10 11 1 B :py 0.7232 0.3420 -0.4316 3.6192 2 B :py 0.3779 5.0490 1.4538 -0.1445 3 B :py -0.0519 -0.7980 -0.0816 -1.0880 4 B :dyz -0.4317 0.4275 -1.1350 1.4515 5 B :dyz 1.3575 0.3310 -0.2653 0.8114 6 B :fxxy -0.0304 -0.8350 -0.1410 -0.0815 7 B :fyyy -0.0304 -0.8350 -0.1410 -0.0815 8 B :fyzz 0.7892 -0.3623 -1.1091 0.4415 9 F :py 0.3638 0.3159 0.1609 -1.9684 10 F :py -0.5985 -1.2229 1.5266 1.8006 11 F :py -2.1826 -0.6246 0.4542 -2.1879 12 F :dyz 0.0151 -0.0358 0.0158 -0.0059 13 F :dyz 0.2696 0.0507 0.3781 1.4441 14 F :fxxy 0.0222 0.0603 -0.0414 -0.1898 15 F :fyyy 0.0222 0.0603 -0.0414 -0.1898 16 F :fyzz 0.0293 0.0524 -0.0249 -0.2239 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0435 0.4998 0.9236 0.8788 0.4207 0.3618 2 B :dxy -1.0147 -0.3830 -0.5235 0.0009 -0.1263 0.0631 3 B :fxyz -0.0487 0.7325 -0.6324 0.9620 0.2154 0.3733 4 F :dxy -0.0132 0.0362 -0.0041 0.0154 -0.3137 1.1659 5 F :dxy -0.0187 0.2022 0.2137 -1.5132 -0.1275 -1.0194 6 F :fxyz 0.0062 0.0234 -0.0177 0.0105 1.0130 0.3727 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 15:40:41 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -123.4093768791995132 Iter. 1: Coupled cluster CC2 energy : -123.4093452042120305 Iter. 2: Coupled cluster CC2 energy : -123.4109883075982879 Iter. 3: Coupled cluster CC2 energy : -123.4111650137215292 Iter. 4: Coupled cluster CC2 energy : -123.4111085829452605 Iter. 5: Coupled cluster CC2 energy : -123.4111058235622238 Iter. 6: Coupled cluster CC2 energy : -123.4111083255944834 Iter. 7: Coupled cluster CC2 energy : -123.4111081324577128 Iter. 8: Coupled cluster CC2 energy : -123.4111080878938935 Iter. 9: Coupled cluster CC2 energy : -123.4111081035722890 Iter. 10: Coupled cluster CC2 energy : -123.4111081082509003 CC2 energy converged to within 0.10D-07 is -123.411108108251 Final 2-norm of the CC vector function: 1.95280223D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0673098534 Total MP2 energy: -123.4093768792 Total CC2 energy: -123.4111081083 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2965893601 8.0706070308 2 0.3898150372 10.6074067470 3 0.5955701705 16.2062887342 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.114518748131317 @@ 1 2 -123.021293071091065 @@ 1 3 -122.815537937722240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5337 % Double Excitation Contribution : 2.4663 % ||T1||/||T2|| : 6.2886 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 | | 0.979970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074925 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.067467 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.047880 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.034605 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.035358 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.035358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.031409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1411 % Double Excitation Contribution : 1.8589 % ||T1||/||T2|| : 7.2660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.982280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.035274 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.087492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5859 % Double Excitation Contribution : 3.4141 % ||T1||/||T2|| : 5.3188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.982127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.057749 | | 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | 0.041209 | | 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | 0.071681 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.058251 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.057639 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.058251 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.057639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.196556 Printed all double excitations greater than 0.036955 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.111 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717490430 7.3946676186 2 0.3325738259 9.0497941536 3 0.5644505130 15.3594797774 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.139359065218358 @@ 1 2 -123.078534282392368 @@ 1 3 -122.846657595228663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4964 % Double Excitation Contribution (+/-): 0.0914 % / 0.4122 % ||T1||/||T2|| : 14.0563 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 | | 0.968132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031299 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.028495 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.016342 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.016342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6985 % Double Excitation Contribution (+/-): 0.0417 % / 0.2598 % ||T1||/||T2|| : 18.1838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.976115 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026352 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013478 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.013893 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.016606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199698 Printed all double excitations greater than 0.010982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5860 % Double Excitation Contribution (+/-): 0.0669 % / 0.3471 % ||T1||/||T2|| : 15.5099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.976420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.014973 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.030199 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.022853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199586 Printed all double excitations greater than 0.012868 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2855988509 7.7715400611 2 0.4880450824 13.2803822498 3 0.7370450687 20.0560165454 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.125509257373494 @@ 2 2 -122.923063025819047 @@ 2 3 -122.674063039517520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9198 % Double Excitation Contribution : 3.0802 % ||T1||/||T2|| : 5.6094 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 | | 0.980380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078876 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088865 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.035306 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063945 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.035306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7622 % Double Excitation Contribution : 2.2378 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.977402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053799 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.058233 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.033802 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.033802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4548 % Double Excitation Contribution : 4.5452 % ||T1||/||T2|| : 4.5827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | -0.970143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.076579 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.095724 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.043323 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.059674 | | 1 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.050198 | | 1 1 2 1 | 5 15 1 4 | 80 96 | 10340 | -0.057910 | | 1 1 2 1 | 7 15 1 4 | 82 96 | 10342 | -0.048132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042639 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2202159341 5.9923803922 2 0.4117914750 11.2054160401 3 0.7263944384 19.7661981515 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.190892174143357 @@ 2 2 -122.999316633267938 @@ 2 3 -122.684713669841102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6761 % Double Excitation Contribution (+/-): 0.0513 % / 0.2725 % ||T1||/||T2|| : 17.5437 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 | | 0.913498 | | 2 1 | 2 5 | 62 | | 0.397615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.017353 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024144 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.015194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199676 Printed all double excitations greater than 0.011382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5826 % Double Excitation Contribution (+/-): 0.0674 % / 0.3500 % ||T1||/||T2|| : 15.4464 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 | | -0.389946 | | 2 1 | 2 5 | 62 | | 0.910047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016816 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.021971 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021056 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.017170 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.013996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199582 Printed all double excitations greater than 0.012921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5357 % Double Excitation Contribution (+/-): 0.0796 % / 0.3848 % ||T1||/||T2|| : 14.6410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | 0.987616 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | 0.019953 | | 1 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.025274 | | 1 1 2 1 | 7 15 1 4 | 82 96 | (-) 10342 | -0.018214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013629 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2855988509 7.7715400611 2 0.4880450824 13.2803822498 3 0.7370450687 20.0560165454 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.125509257373537 @@ 3 2 -122.923063025819175 @@ 3 3 -122.674063039517762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9198 % Double Excitation Contribution : 3.0802 % ||T1||/||T2|| : 5.6094 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 | | 0.980380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078876 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088865 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.035306 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063945 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.035306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7622 % Double Excitation Contribution : 2.2378 % ||T1||/||T2|| : 6.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.977402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.053799 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.058233 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.033802 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.033802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4548 % Double Excitation Contribution : 4.5452 % ||T1||/||T2|| : 4.5827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | -0.970143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.076579 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.095724 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.043323 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.059674 | | 4 1 2 1 | 4 15 1 4 | 79 96 | 10339 | 0.050198 | | 4 1 2 1 | 5 15 1 4 | 80 96 | 10340 | -0.057910 | | 1 1 3 1 | 1 15 1 4 | 82 96 | 10342 | -0.048132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042639 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2202159341 5.9923803922 2 0.4117914750 11.2054160401 3 0.7263944384 19.7661981515 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.190892174143357 @@ 3 2 -122.999316633267981 @@ 3 3 -122.684713669841273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6761 % Double Excitation Contribution (+/-): 0.0513 % / 0.2725 % ||T1||/||T2|| : 17.5437 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 | | 0.913498 | | 3 1 | 2 5 | 62 | | 0.397615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.017353 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.024144 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.015194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199676 Printed all double excitations greater than 0.011382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5826 % Double Excitation Contribution (+/-): 0.0674 % / 0.3500 % ||T1||/||T2|| : 15.4464 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 | | -0.389946 | | 3 1 | 2 5 | 62 | | 0.910047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016816 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.021971 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021056 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.017170 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.013996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199582 Printed all double excitations greater than 0.012921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5357 % Double Excitation Contribution (+/-): 0.0796 % / 0.3848 % ||T1||/||T2|| : 14.6410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | 0.987616 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 15 1 4 | 79 96 | (-) 10339 | 0.019953 | | 4 1 2 1 | 5 15 1 4 | 80 96 | (-) 10340 | -0.025274 | | 1 1 3 1 | 1 15 1 4 | 82 96 | (-) 10342 | -0.018214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013629 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5955698915 16.2062811409 2 0.8405235880 22.8718102905 3 0.8416922480 22.9036111469 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.815538216772055 @@ 4 2 -122.570584520256247 @@ 4 3 -122.569415860249677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7640 % Double Excitation Contribution : 4.2360 % ||T1||/||T2|| : 4.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.977940 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.116017 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.057390 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.057395 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.055792 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.057502 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.071378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9361 % Double Excitation Contribution : 5.0639 % ||T1||/||T2|| : 4.3299 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 | | 0.649540 | | 2 3 | 2 1 | 47 | | 0.206134 | | 3 2 | 1 1 | 31 | | 0.649433 | | 3 2 | 2 1 | 32 | | 0.206091 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.096409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0813 % Double Excitation Contribution : 3.9187 % ||T1||/||T2|| : 4.9516 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 | | 0.649146 | | 2 3 | 2 1 | 47 | | 0.217961 | | 3 2 | 1 1 | 31 | | -0.649089 | | 3 2 | 2 1 | 32 | | -0.217933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 4 1 4 3 | 49 31 | 3289 | 0.008309 | | 3 2 1 1 | 2 1 5 3 | 62 31 | 3302 | -0.008812 | | 3 2 1 1 | 1 4 3 4 | 31 49 | 5215 | -0.008310 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.025930 | | 3 2 1 1 | 1 2 3 5 | 31 62 | 6619 | 0.008812 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.025934 | | 4 2 2 1 | 2 1 1 5 | 77 61 | 6557 | -0.008322 | | 4 2 2 1 | 3 1 1 5 | 78 61 | 6558 | 0.019137 | | 4 2 2 1 | 3 2 1 5 | 78 62 | 6666 | 0.015328 | | 1 2 3 1 | 3 1 1 3 | 84 31 | 3324 | 0.012604 | | 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | -0.012604 | | 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | 0.019139 | | 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | 0.015330 | | 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | -0.019137 | | 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | -0.015326 | | 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | 0.012604 | | 3 1 1 2 | 1 8 5 1 | 61 83 | 8917 | 0.008324 | | 3 1 1 2 | 1 9 5 1 | 61 84 | 9025 | 0.019139 | | 3 1 1 2 | 2 9 5 1 | 62 84 | 9026 | 0.015329 | | 3 1 1 2 | 1 15 3 1 | 31 90 | 9643 | 0.012604 | | 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | -0.012042 | | 4 1 1 1 | 1 3 5 4 | 25 84 | 16669 | 0.008116 | | 4 1 1 1 | 4 3 5 4 | 28 84 | 16672 | -0.010193 | | 4 1 1 1 | 6 4 1 4 | 6 85 | 16710 | 0.013234 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.037027 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.012042 | | 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.011909 | | 4 1 1 1 | 6 4 4 4 | 24 85 | 16728 | 0.013441 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | 0.024594 | | 4 1 1 1 | 2 4 5 4 | 26 85 | 16730 | 0.009803 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.034933 | | 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | 0.022561 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.029383 | | 4 1 1 1 | 4 5 1 4 | 4 86 | 16768 | -0.019248 | | 4 1 1 1 | 5 5 1 4 | 5 86 | 16769 | 0.018427 | | 4 1 1 1 | 4 5 2 4 | 10 86 | 16774 | -0.011289 | | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | -0.011587 | | 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | 0.010350 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | -0.022557 | | 4 1 1 1 | 4 18 2 5 | 10 126 | 19174 | -0.014460 | | 4 1 1 1 | 5 18 2 5 | 11 126 | 19175 | 0.016783 | | 4 1 1 1 | 6 18 2 5 | 12 126 | 19176 | -0.018126 | | 4 1 1 1 | 1 18 3 5 | 13 126 | 19177 | 0.017558 | | 4 1 1 1 | 2 18 3 5 | 14 126 | 19178 | -0.008981 | | 4 1 1 1 | 3 18 4 5 | 21 126 | 19185 | -0.013234 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.034935 | | 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | -0.022562 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | 0.029385 | | 4 1 1 1 | 4 19 1 5 | 4 127 | 19228 | 0.019251 | | 4 1 1 1 | 5 19 1 5 | 5 127 | 19229 | -0.018430 | | 4 1 1 1 | 4 19 2 5 | 10 127 | 19234 | 0.011289 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.034935 | | 4 1 1 1 | 5 19 3 5 | 17 127 | 19241 | -0.024263 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | 0.031878 | | 4 1 1 1 | 1 19 4 5 | 19 127 | 19243 | 0.021814 | | 4 1 1 1 | 2 19 4 5 | 20 127 | 19244 | -0.021196 | | 4 1 1 1 | 1 19 5 5 | 25 127 | 19249 | 0.012617 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | 0.011589 | | 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.010352 | | 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | -0.011655 | | 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | 0.012045 | | 3 1 2 1 | 1 3 1 4 | 31 84 | 16675 | -0.009926 | | 3 1 2 1 | 2 3 1 4 | 32 84 | 16676 | -0.012855 | | 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | 0.011653 | | 3 1 2 1 | 10 17 1 5 | 40 125 | 19144 | -0.008117 | | 3 1 2 1 | 13 17 1 5 | 43 125 | 19147 | 0.010195 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.037030 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.012044 | | 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | -0.011912 | | 3 1 2 1 | 9 18 1 5 | 39 126 | 19203 | -0.013442 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | -0.024595 | | 3 1 2 1 | 11 18 1 5 | 41 126 | 19205 | -0.009804 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | 0.022555 | | 2 1 3 1 | 10 3 1 4 | 55 84 | 16699 | 0.014459 | | 2 1 3 1 | 11 3 1 4 | 56 84 | 16700 | -0.016781 | | 2 1 3 1 | 12 3 1 4 | 57 84 | 16701 | 0.018123 | | 2 1 3 1 | 13 3 1 4 | 58 84 | 16702 | -0.017555 | | 2 1 3 1 | 14 3 1 4 | 59 84 | 16703 | 0.008980 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.034933 | | 2 1 3 1 | 2 4 1 4 | 47 85 | 16751 | 0.024261 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.031875 | | 2 1 3 1 | 4 4 1 4 | 49 85 | 16753 | -0.021812 | | 2 1 3 1 | 5 4 1 4 | 50 85 | 16754 | 0.021192 | | 2 1 3 1 | 10 4 1 4 | 55 85 | 16759 | -0.012617 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.008398 | | 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | 0.011653 | | 2 1 3 1 | 1 17 1 5 | 46 125 | 19150 | 0.009927 | | 2 1 3 1 | 2 17 1 5 | 47 125 | 19151 | 0.012856 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.008400 | | 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | -0.011655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.007918 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5690946235 15.4858524527 2 0.8283727160 22.5411682447 3 0.8399716870 22.8567922996 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.842013484719104 @@ 4 2 -122.582735392229907 @@ 4 3 -122.571136421282745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6575 % Double Excitation Contribution (+/-): 0.0548 % / 0.2877 % ||T1||/||T2|| : 17.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.994852 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020024 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021385 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.019165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199657 Printed all double excitations greater than 0.011705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7173 % Double Excitation Contribution (+/-): 0.3738 % / 0.9089 % ||T1||/||T2|| : 8.7728 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 | | -0.642820 | | 2 3 | 2 1 | 47 | | -0.247140 | | 3 2 | 1 1 | 31 | | -0.642866 | | 3 2 | 2 1 | 32 | | -0.247155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.012788 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.012778 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.004895 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.005882 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.005855 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.006674 | | 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | -0.005881 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.006175 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.010138 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.008353 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.010137 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.008352 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.006174 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.004887 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.005884 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.006675 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.005856 | | 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | -0.005880 | | 4 1 1 1 | 4 3 5 4 | 28 84 | (+) 16672 | -0.005152 | | 4 1 1 1 | 4 3 5 4 | 28 84 | (-) 16672 | 0.004983 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | 0.005869 | | 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | -0.006472 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.004752 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.013860 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.017629 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.005937 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | 0.008844 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.005758 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.006557 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.008847 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.011916 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.004797 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014477 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.006266 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.010292 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.013205 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.014032 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | -0.008708 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | 0.009311 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | 0.009368 | | 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | -0.008908 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | -0.005899 | | 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | 0.005509 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.006401 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.005976 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | -0.004782 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.007944 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.005403 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.009998 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.010934 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.006392 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.007042 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | -0.007912 | | 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | 0.008161 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | 0.007750 | | 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | -0.008810 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.007523 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.008543 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | 0.005868 | | 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | -0.006471 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014478 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.010291 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.014030 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | 0.009310 | | 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | -0.008908 | | 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | 0.005508 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.016497 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.011710 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015531 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | 0.010681 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.010729 | | 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | 0.006331 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.006403 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.005977 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.004782 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | 0.007944 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.005403 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.005414 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | 0.008707 | | 3 1 2 1 | 1 3 1 4 | 31 84 | (-) 16675 | 0.004852 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | -0.005959 | | 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.006302 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.005415 | | 3 1 2 1 | 13 17 1 5 | 43 125 | (+) 19147 | -0.005152 | | 3 1 2 1 | 13 17 1 5 | 43 125 | (-) 19147 | 0.004983 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.004746 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.013855 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.017623 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.005939 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | 0.008847 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.005761 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.006556 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.008846 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.011915 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.004796 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.013202 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.009997 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.010932 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.006393 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.007043 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | -0.007913 | | 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | 0.008163 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | 0.007751 | | 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | -0.008811 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.007524 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.008544 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.016496 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.011712 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015534 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | 0.010683 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.010730 | | 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | 0.006332 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005746 | | 2 1 3 1 | 1 17 1 5 | 46 125 | (-) 19150 | 0.004852 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | -0.005958 | | 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.006301 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.006265 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005745 | | 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | -0.009368 | | 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | 0.005898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.004530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2984 % Double Excitation Contribution (+/-): 0.4097 % / 1.2919 % ||T1||/||T2|| : 7.6004 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 | | 0.656174 | | 2 3 | 2 1 | 47 | | 0.221379 | | 3 2 | 1 1 | 31 | | -0.656156 | | 3 2 | 2 1 | 32 | | -0.221372 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.050876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026089 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 : -123.4111081082509003 Iter. 1: Coupled cluster CCSD energy : -123.4174843872766161 Iter. 2: Coupled cluster CCSD energy : -123.4224795626279558 Iter. 3: Coupled cluster CCSD energy : -123.4221229356248273 Iter. 4: Coupled cluster CCSD energy : -123.4220228724885118 Iter. 5: Coupled cluster CCSD energy : -123.4220341793934637 Iter. 6: Coupled cluster CCSD energy : -123.4220323541373290 Iter. 7: Coupled cluster CCSD energy : -123.4220325683345578 Iter. 8: Coupled cluster CCSD energy : -123.4220326974939468 Iter. 9: Coupled cluster CCSD energy : -123.4220326991873549 CCSD energy converged to within 0.10D-07 is -123.422032699187 Final 2-norm of the CC vector function: 1.79618119D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0673098534 Total RSTAR energy: -123.4111081083 Total CCSD energy: -123.4220326992 +--------------------------------------------+ ! 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 0.2955745272 8.0429920235 2 0.3854717360 10.4892195094 3 0.5613972479 15.2763962077 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.126458171944506 @@ 1 2 -123.036560963223835 @@ 1 3 -122.860635451260677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0263 % Double Excitation Contribution : 3.9737 % ||T1||/||T2|| : 4.9158 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 | | 0.972545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.085479 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.092537 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079650 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.042736 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.042306 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.042306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195986 Printed all double excitations greater than 0.039868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2593 % Double Excitation Contribution : 3.7407 % ||T1||/||T2|| : 5.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.973319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058174 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125187 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.043822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4977 % Double Excitation Contribution : 25.5023 % ||T1||/||T2|| : 1.7092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.860574 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.192696 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.270000 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.192696 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.270000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.172624 Printed all double excitations greater than 0.101000 -------------------------- 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 0.2726675747 7.4196621368 2 0.3343987487 9.0994528310 3 0.5646511999 15.3649407453 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.149365124486167 @@ 1 2 -123.087633950456507 @@ 1 3 -122.857381499279228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2072 % Double Excitation Contribution (+/-): 0.0955 % / 0.6973 % ||T1||/||T2|| : 11.1866 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 | | 0.969556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042599 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037455 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.020383 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.020383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4485 % Double Excitation Contribution (+/-): 0.0413 % / 0.5102 % ||T1||/||T2|| : 13.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.977984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038127 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.022714 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.018579 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021986 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.015197 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.015197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2115 % Double Excitation Contribution (+/-): 0.0692 % / 0.7193 % ||T1||/||T2|| : 11.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.976129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.019377 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.045965 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.036056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017760 ******************************************************************************* -------------------------- 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 0.2823941878 7.6843367436 2 0.4855037910 13.2112301925 3 0.6960739173 18.9411348024 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.139638511362818 @@ 2 2 -122.936528908178417 @@ 2 3 -122.725958781880422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6490 % Double Excitation Contribution : 5.3510 % ||T1||/||T2|| : 4.2057 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 | | 0.968693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099857 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124291 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194575 Printed all double excitations greater than 0.046264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3009 % Double Excitation Contribution : 4.6991 % ||T1||/||T2|| : 4.5034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.964708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.070768 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.100872 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.047747 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.055980 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.045541 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.055980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.5160 % Double Excitation Contribution : 54.4840 % ||T1||/||T2|| : 0.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 63 | | -0.659672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.455069 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.288812 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.382399 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.214825 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.163424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.134931 Printed all double excitations greater than 0.147627 ******************************************************************************* -------------------------- 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 0.2217659777 6.0345592248 2 0.4114514897 11.1961645706 3 0.6975740177 18.9819546116 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.200266721453218 @@ 2 2 -123.010581209463922 @@ 2 3 -122.724458681449335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4296 % Double Excitation Contribution (+/-): 0.0525 % / 0.5180 % ||T1||/||T2|| : 13.2024 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 | | 0.914500 | | 2 1 | 2 5 | 62 | | 0.392132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026306 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036011 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.024539 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.015429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1861 % Double Excitation Contribution (+/-): 0.0718 % / 0.7421 % ||T1||/||T2|| : 11.0395 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 | | -0.380883 | | 2 1 | 2 5 | 62 | | 0.911842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023927 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.039203 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035176 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.028963 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.9558 % Double Excitation Contribution (+/-): 0.2483 % / 73.7959 % ||T1||/||T2|| : 0.5921 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 | | -0.238826 | | 2 1 | 1 4 | 46 | | -0.161860 | | 2 1 | 3 5 | 63 | | -0.391376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.652667 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.200523 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.450085 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.190699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.101894 Printed all double excitations greater than 0.172098 ******************************************************************************* -------------------------- 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 0.2823941878 7.6843367436 2 0.4855037910 13.2112301925 3 0.6960739173 18.9411348024 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.139638511362818 @@ 3 2 -122.936528908178417 @@ 3 3 -122.725958781880408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6490 % Double Excitation Contribution : 5.3510 % ||T1||/||T2|| : 4.2057 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 | | 0.968693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099857 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.124291 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.090976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.194575 Printed all double excitations greater than 0.046264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3009 % Double Excitation Contribution : 4.6991 % ||T1||/||T2|| : 4.5034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.964708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.070768 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.100872 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.047747 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.055980 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.045541 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.055980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.5160 % Double Excitation Contribution : 54.4840 % ||T1||/||T2|| : 0.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 63 | | -0.659672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.455069 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.288812 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.382399 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.214825 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.163424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.134931 Printed all double excitations greater than 0.147627 ******************************************************************************* -------------------------- 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 0.2217659777 6.0345592248 2 0.4114514897 11.1961645706 3 0.6975740177 18.9819546116 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.200266721453218 @@ 3 2 -123.010581209463936 @@ 3 3 -122.724458681449320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4296 % Double Excitation Contribution (+/-): 0.0525 % / 0.5180 % ||T1||/||T2|| : 13.2024 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 | | 0.914500 | | 3 1 | 2 5 | 62 | | 0.392132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026306 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.036011 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.024539 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.015429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1861 % Double Excitation Contribution (+/-): 0.0718 % / 0.7421 % ||T1||/||T2|| : 11.0395 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 | | -0.380883 | | 3 1 | 2 5 | 62 | | 0.911842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023927 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.039203 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035176 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.028963 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.9558 % Double Excitation Contribution (+/-): 0.2483 % / 73.7959 % ||T1||/||T2|| : 0.5921 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 | | -0.238826 | | 3 1 | 1 4 | 46 | | -0.161860 | | 3 1 | 3 5 | 63 | | -0.391376 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.652667 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.200523 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.450085 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.190699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.101894 Printed all double excitations greater than 0.172098 ******************************************************************************* -------------------------- 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 0.5613987446 15.2764369345 2 0.6869858114 18.6938348603 3 0.7719898024 21.0069111202 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.860633954580933 @@ 4 2 -122.735046887806078 @@ 4 3 -122.650042896754726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5486 % Double Excitation Contribution : 31.4514 % ||T1||/||T2|| : 1.4763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.825500 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.369671 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.259001 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.259001 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.151635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.165588 Printed all double excitations greater than 0.112163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9391 % Double Excitation Contribution : 71.0609 % ||T1||/||T2|| : 0.6382 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 | | -0.110850 | | 3 2 | 1 1 | 31 | | -0.110850 | | 4 1 | 1 5 | 25 | | 0.511106 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.659043 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.337013 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.337013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.107590 Printed all double excitations greater than 0.168595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4897 % Double Excitation Contribution : 93.5103 % ||T1||/||T2|| : 0.2634 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 | | -0.178676 | | 3 2 | 1 1 | 31 | | 0.178676 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.669956 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.669956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.050950 Printed all double excitations greater than 0.193401 ******************************************************************************* -------------------------- 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 0.5678405465 15.4517272808 2 0.6279668538 17.0878473296 3 0.7779794982 21.1698990336 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.854192152687361 @@ 4 2 -122.794065845398620 @@ 4 3 -122.644053200966042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1874 % Double Excitation Contribution (+/-): 0.0634 % / 0.7492 % ||T1||/||T2|| : 11.0481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.992841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.020297 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.020297 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.035049 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038164 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.033835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5181 % Double Excitation Contribution (+/-): 0.2636 % / 92.2182 % ||T1||/||T2|| : 0.2851 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 | | -0.178753 | | 2 3 | 2 1 | 47 | | -0.071843 | | 3 2 | 1 1 | 31 | | 0.178753 | | 3 2 | 2 1 | 32 | | 0.071843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.719049 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.428859 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.428859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.054838 Printed all double excitations greater than 0.192335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0783 % Double Excitation Contribution (+/-): 0.2938 % / 64.6279 % ||T1||/||T2|| : 0.7351 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 | | -0.403629 | | 3 2 | 1 1 | 31 | | -0.403629 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.554129 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.554129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.118454 Printed all double excitations greater than 0.161148 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 : -123.4220326991873549 Iter. 1: Coupled cluster CC3 energy : -123.4296926128737653 Iter. 2: Coupled cluster CC3 energy : -123.4297865191992827 Iter. 3: Coupled cluster CC3 energy : -123.4299998899900856 Iter. 4: Coupled cluster CC3 energy : -123.4300249124561049 Iter. 5: Coupled cluster CC3 energy : -123.4300179024890696 Iter. 6: Coupled cluster CC3 energy : -123.4300183078032518 Iter. 7: Coupled cluster CC3 energy : -123.4300184025406253 Iter. 8: Coupled cluster CC3 energy : -123.4300183460506446 Iter. 9: Coupled cluster CC3 energy : -123.4300183519976599 CC3 energy converged to within 0.10D-07 is -123.430018351998 Final 2-norm of the CC vector function: 3.33069480D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0673098534 Total RSTAR energy: -123.4220326992 Total CC3 energy: -123.4300183520 +--------------------------------------------+ ! 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= 0.561397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2940340889 8.0010745644 2 0.3841232371 10.4525249874 3 0.5460119519 14.8577410076 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.135984263078072 @@ 1 2 -123.045895114944813 @@ 1 3 -122.884006400051859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3426 % Double Excitation Contribution : 4.6574 % ||T1||/||T2|| : 4.5245 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 | | 0.968959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096580 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098034 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.084350 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.047046 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.047810 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.047810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8928 % Double Excitation Contribution : 4.1072 % ||T1||/||T2|| : 4.8319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.971845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061282 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.129944 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.045195 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.041660 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.041660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8358 % Double Excitation Contribution : 39.1642 % ||T1||/||T2|| : 1.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.776213 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.254039 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.335923 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.254039 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.335923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.155995 Printed all double excitations greater than 0.125163 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= 0.546012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294049 8.001471 2 0.384128 10.452653 3 0.546088 14.859813 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.883930263254598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3460 % Double Excitation Contribution : 4.6540 % ||T1||/||T2|| : 4.5263 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 | | 0.968979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096516 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.098007 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.084336 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.047030 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.047787 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.047787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.043146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8928 % Double Excitation Contribution : 4.1072 % ||T1||/||T2|| : 4.8320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.971844 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061282 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.129944 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.045195 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.041660 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.041660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8981 % Double Excitation Contribution : 39.1019 % ||T1||/||T2|| : 1.2480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.776618 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.253748 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.335683 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.253748 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.335683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.156074 Printed all double excitations greater than 0.125063 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= 0.384128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294190 8.005328 2 0.384219 10.455120 Converged root to diff. -0.000091 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.045799735657383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3843 % Double Excitation Contribution : 4.6157 % ||T1||/||T2|| : 4.5459 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 | | 0.969186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095816 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097679 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.084086 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046812 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.047525 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.047525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9111 % Double Excitation Contribution : 4.0889 % ||T1||/||T2|| : 4.8432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.971921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061090 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.129684 | | 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.045159 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.041560 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.041560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195868 Printed all double excitations greater than 0.040442 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294265 8.007351 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.135753617703742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4031 % Double Excitation Contribution : 4.5969 % ||T1||/||T2|| : 4.5556 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 | | 0.969286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095469 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097516 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.083977 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.046704 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.047393 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.047393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195349 Printed all double excitations greater than 0.042881 -------------------------- 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= 0.564651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2716886266 7.3930236051 2 0.3348368820 9.1113750442 3 0.5641487553 15.3512685311 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.158329725354619 @@ 1 2 -123.095181469980503 @@ 1 3 -122.865869596733987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.1128 % / 0.8046 % ||T1||/||T2|| : 10.3922 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 | | 0.969305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045773 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039593 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.022991 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.022991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3740 % Double Excitation Contribution (+/-): 0.0489 % / 0.5771 % ||T1||/||T2|| : 12.5993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041163 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.023499 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019670 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021917 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.016789 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.016789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.0804 % / 0.8473 % ||T1||/||T2|| : 10.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.976069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022693 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.050348 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.037482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 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= 0.564149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271689 7.393026 2 0.334837 9.111373 3 0.564149 15.351270 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.865869535597213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.1128 % / 0.8046 % ||T1||/||T2|| : 10.3922 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 | | 0.969305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045773 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039593 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.022991 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.022991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3740 % Double Excitation Contribution (+/-): 0.0489 % / 0.5771 % ||T1||/||T2|| : 12.5992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041163 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.023499 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019670 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021917 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.016789 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.016789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.0804 % / 0.8473 % ||T1||/||T2|| : 10.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.976069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022693 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.050348 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.037482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 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= 0.334837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271855 7.397544 2 0.334870 9.112264 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.095148808278807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0908 % Double Excitation Contribution (+/-): 0.1118 % / 0.7974 % ||T1||/||T2|| : 10.4398 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 | | 0.969336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045520 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039439 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.022827 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.022827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3788 % Double Excitation Contribution (+/-): 0.0484 % / 0.5728 % ||T1||/||T2|| : 12.6482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040931 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.023455 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019603 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.021928 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.016705 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.016705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015763 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271897 7.398705 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.158120938579387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0927 % Double Excitation Contribution (+/-): 0.1115 % / 0.7958 % ||T1||/||T2|| : 10.4505 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 | | 0.969346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045465 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039407 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.022795 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.022795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019051 ******************************************************************************* -------------------------- 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= 0.696074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2810841982 7.6486901138 2 0.4838757341 13.1669285096 3 0.6597408671 17.9524622147 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.148934153753601 @@ 2 2 -122.946142617929866 @@ 2 3 -122.770277484861381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9309 % Double Excitation Contribution : 6.0691 % ||T1||/||T2|| : 3.9341 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 | | 0.964962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111866 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130643 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.193836 Printed all double excitations greater than 0.049271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3268 % Double Excitation Contribution : 5.6732 % ||T1||/||T2|| : 4.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.959945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087635 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114128 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055739 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.058551 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047708 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194244 Printed all double excitations greater than 0.047637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1689 % Double Excitation Contribution : 83.8311 % ||T1||/||T2|| : 0.4392 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 | | -0.101700 | | 2 1 | 3 5 | 63 | | -0.376258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.658007 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.203853 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.536818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.080421 Printed all double excitations greater than 0.183119 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= 0.659741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281113 7.649460 2 0.483919 13.168110 3 0.660240 17.966042 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= 0.660240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281112 7.649452 2 0.483919 13.168095 3 0.660233 17.965859 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.769785171581006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9400 % Double Excitation Contribution : 6.0600 % ||T1||/||T2|| : 3.9372 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 | | 0.965010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111689 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130565 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.193845 Printed all double excitations greater than 0.049234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3382 % Double Excitation Contribution : 5.6618 % ||T1||/||T2|| : 4.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.960004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087363 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.113982 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055676 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.058535 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047709 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194256 Printed all double excitations greater than 0.047589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3583 % Double Excitation Contribution : 83.6417 % ||T1||/||T2|| : 0.4422 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 | | -0.101661 | | 2 1 | 3 5 | 63 | | -0.378783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.656498 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.204573 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.536303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.080891 Printed all double excitations greater than 0.182912 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= 0.483919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281240 7.652928 2 0.484111 13.173317 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= 0.484111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281240 7.652925 2 0.484110 13.173312 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.945908014560075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9823 % Double Excitation Contribution : 6.0177 % ||T1||/||T2|| : 3.9519 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 | | 0.965237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.110900 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130200 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3967 % Double Excitation Contribution : 5.6033 % ||T1||/||T2|| : 4.1045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.960303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086107 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.113218 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055314 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.058444 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047614 | | 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194316 Printed all double excitations greater than 0.047343 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281376 7.656620 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281376 7.656618 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.148642797614457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0236 % Double Excitation Contribution : 5.9764 % ||T1||/||T2|| : 3.9664 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 | | 0.965461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.110129 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.129855 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.193931 Printed all double excitations greater than 0.048893 ******************************************************************************* -------------------------- 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= 0.697574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217742719 6.0347849204 2 0.4110643921 11.1856311090 3 0.6510572904 17.7161700730 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.208244080102659 @@ 2 2 -123.018953959878104 @@ 2 3 -122.778961061551243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3527 % Double Excitation Contribution (+/-): 0.0602 % / 0.5871 % ||T1||/||T2|| : 12.3891 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 | | 0.914828 | | 2 1 | 2 5 | 62 | | 0.390279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029410 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037761 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025771 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0618 % Double Excitation Contribution (+/-): 0.0839 % / 0.8543 % ||T1||/||T2|| : 10.2758 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 | | -0.379809 | | 2 1 | 2 5 | 62 | | 0.911588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025571 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043983 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036814 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030624 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8855 % Double Excitation Contribution (+/-): 0.2897 % / 90.8248 % ||T1||/||T2|| : 0.3123 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 | | -0.208223 | | 2 1 | 1 4 | 46 | | -0.088292 | | 2 1 | 1 5 | 61 | | 0.098238 | | 2 1 | 2 5 | 62 | | 0.074852 | | 2 1 | 3 5 | 63 | | -0.137100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.762952 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.493469 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.193073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.059617 Printed all double excitations greater than 0.190908 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= 0.651057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221788 6.035146 2 0.411091 11.186354 3 0.651793 17.736183 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= 0.651793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221787 6.035142 2 0.411091 11.186351 3 0.651782 17.735894 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.778236227222393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3533 % Double Excitation Contribution (+/-): 0.0602 % / 0.5865 % ||T1||/||T2|| : 12.3948 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 | | 0.914830 | | 2 1 | 2 5 | 62 | | 0.390284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029353 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037755 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025758 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0634 % Double Excitation Contribution (+/-): 0.0837 % / 0.8529 % ||T1||/||T2|| : 10.2842 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 | | -0.379775 | | 2 1 | 2 5 | 62 | | 0.911614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025541 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043930 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036805 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030602 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9786 % Double Excitation Contribution (+/-): 0.2894 % / 90.7321 % ||T1||/||T2|| : 0.3141 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 | | -0.208835 | | 2 1 | 1 4 | 46 | | -0.088868 | | 2 1 | 1 5 | 61 | | 0.098397 | | 2 1 | 2 5 | 62 | | 0.074932 | | 2 1 | 3 5 | 63 | | -0.138853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.761806 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.493832 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.193321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.059929 Printed all double excitations greater than 0.190810 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= 0.411091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221907 6.038402 2 0.411225 11.189999 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= 0.411225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221907 6.038401 2 0.411225 11.189998 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.018793473783163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3590 % Double Excitation Contribution (+/-): 0.0596 % / 0.5813 % ||T1||/||T2|| : 12.4504 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 | | 0.914873 | | 2 1 | 2 5 | 62 | | 0.390276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029115 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037592 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025692 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0718 % Double Excitation Contribution (+/-): 0.0829 % / 0.8453 % ||T1||/||T2|| : 10.3313 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 | | -0.379639 | | 2 1 | 2 5 | 62 | | 0.911724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025374 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043659 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036706 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030524 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019269 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221988 6.040601 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.208030357364052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3627 % Double Excitation Contribution (+/-): 0.0593 % / 0.5780 % ||T1||/||T2|| : 12.4861 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 | | 0.914910 | | 2 1 | 2 5 | 62 | | 0.390249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028947 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037493 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025639 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015967 ******************************************************************************* -------------------------- 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= 0.696074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2810841982 7.6486901138 2 0.4838757341 13.1669285096 3 0.6597408671 17.9524622147 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.148934153753586 @@ 3 2 -122.946142617929851 @@ 3 3 -122.770277484861396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9309 % Double Excitation Contribution : 6.0691 % ||T1||/||T2|| : 3.9341 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 | | 0.964962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111866 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130643 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.193836 Printed all double excitations greater than 0.049271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3268 % Double Excitation Contribution : 5.6732 % ||T1||/||T2|| : 4.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.959945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087635 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.114128 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055739 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.058551 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047708 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194244 Printed all double excitations greater than 0.047637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1689 % Double Excitation Contribution : 83.8311 % ||T1||/||T2|| : 0.4392 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 | | -0.101700 | | 3 1 | 3 5 | 63 | | -0.376258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.658007 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.203853 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.536818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.080421 Printed all double excitations greater than 0.183119 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= 0.659741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281113 7.649460 2 0.483919 13.168110 3 0.660240 17.966042 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= 0.660240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281112 7.649452 2 0.483919 13.168095 3 0.660233 17.965859 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.769785171581006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9400 % Double Excitation Contribution : 6.0600 % ||T1||/||T2|| : 3.9372 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 | | 0.965010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111689 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130565 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.193845 Printed all double excitations greater than 0.049234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3382 % Double Excitation Contribution : 5.6618 % ||T1||/||T2|| : 4.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.960004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087363 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.113982 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055676 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.058535 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047709 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194256 Printed all double excitations greater than 0.047589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3583 % Double Excitation Contribution : 83.6417 % ||T1||/||T2|| : 0.4422 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 | | -0.101661 | | 3 1 | 3 5 | 63 | | -0.378783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.656498 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.204573 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.536303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.080891 Printed all double excitations greater than 0.182912 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= 0.483919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281240 7.652928 2 0.484111 13.173317 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= 0.484111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281240 7.652925 2 0.484110 13.173312 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.945908014560061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9823 % Double Excitation Contribution : 6.0177 % ||T1||/||T2|| : 3.9519 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 | | 0.965237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.110900 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.130200 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3967 % Double Excitation Contribution : 5.6033 % ||T1||/||T2|| : 4.1045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.960303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086107 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.113218 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.055314 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.058444 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.047614 | | 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.058444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194316 Printed all double excitations greater than 0.047343 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281376 7.656620 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281376 7.656618 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.148642797614457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0236 % Double Excitation Contribution : 5.9764 % ||T1||/||T2|| : 3.9664 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 | | 0.965461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.110129 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.129855 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.094443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.193931 Printed all double excitations greater than 0.048893 ******************************************************************************* -------------------------- 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= 0.697574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217742719 6.0347849204 2 0.4110643921 11.1856311090 3 0.6510572904 17.7161700730 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.208244080102659 @@ 3 2 -123.018953959878090 @@ 3 3 -122.778961061551243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3527 % Double Excitation Contribution (+/-): 0.0602 % / 0.5871 % ||T1||/||T2|| : 12.3891 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 | | 0.914828 | | 3 1 | 2 5 | 62 | | 0.390279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029410 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037761 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025771 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0618 % Double Excitation Contribution (+/-): 0.0839 % / 0.8543 % ||T1||/||T2|| : 10.2758 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 | | -0.379809 | | 3 1 | 2 5 | 62 | | 0.911588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025571 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043983 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036814 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030624 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8855 % Double Excitation Contribution (+/-): 0.2897 % / 90.8248 % ||T1||/||T2|| : 0.3123 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 | | -0.208223 | | 3 1 | 1 4 | 46 | | -0.088292 | | 3 1 | 1 5 | 61 | | 0.098238 | | 3 1 | 2 5 | 62 | | 0.074852 | | 3 1 | 3 5 | 63 | | -0.137100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.762952 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.493469 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.193073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.059617 Printed all double excitations greater than 0.190908 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= 0.651057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221788 6.035146 2 0.411091 11.186354 3 0.651793 17.736183 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= 0.651793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221787 6.035142 2 0.411091 11.186351 3 0.651782 17.735894 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.778236227222393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3533 % Double Excitation Contribution (+/-): 0.0602 % / 0.5865 % ||T1||/||T2|| : 12.3948 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 | | 0.914830 | | 3 1 | 2 5 | 62 | | 0.390284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029353 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037755 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025758 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0634 % Double Excitation Contribution (+/-): 0.0837 % / 0.8529 % ||T1||/||T2|| : 10.2842 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 | | -0.379775 | | 3 1 | 2 5 | 62 | | 0.911614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025541 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043930 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036805 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030602 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9786 % Double Excitation Contribution (+/-): 0.2894 % / 90.7321 % ||T1||/||T2|| : 0.3141 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 | | -0.208835 | | 3 1 | 1 4 | 46 | | -0.088868 | | 3 1 | 1 5 | 61 | | 0.098397 | | 3 1 | 2 5 | 62 | | 0.074932 | | 3 1 | 3 5 | 63 | | -0.138853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.761806 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.493832 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.193321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.059929 Printed all double excitations greater than 0.190810 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= 0.411091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221907 6.038402 2 0.411225 11.189999 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= 0.411225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221907 6.038401 2 0.411225 11.189998 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.018793473783163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3590 % Double Excitation Contribution (+/-): 0.0596 % / 0.5813 % ||T1||/||T2|| : 12.4504 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 | | 0.914873 | | 3 1 | 2 5 | 62 | | 0.390276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.029115 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037592 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025692 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0718 % Double Excitation Contribution (+/-): 0.0829 % / 0.8453 % ||T1||/||T2|| : 10.3313 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 | | -0.379639 | | 3 1 | 2 5 | 62 | | 0.911724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.025374 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.043659 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036706 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.030524 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019269 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221988 6.040601 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.208030357364052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3627 % Double Excitation Contribution (+/-): 0.0593 % / 0.5780 % ||T1||/||T2|| : 12.4861 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 | | 0.914910 | | 3 1 | 2 5 | 62 | | 0.390249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028947 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.037493 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.025639 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.016228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015967 ******************************************************************************* -------------------------- 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= 0.771990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5448756921 14.8268218041 2 0.6586266413 17.9221425869 3 0.7342463023 19.9798582366 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.885142659909121 @@ 4 2 -122.771391710711782 @@ 4 3 -122.695772049697851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.1414 % Double Excitation Contribution : 47.8586 % ||T1||/||T2|| : 1.0438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.718492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.482299 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.316625 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.316625 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.162876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.144418 Printed all double excitations greater than 0.138360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.6138 % Double Excitation Contribution : 58.3862 % ||T1||/||T2|| : 0.8442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.632638 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.609536 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.275962 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.275962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.129017 Printed all double excitations greater than 0.152822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9124 % Double Excitation Contribution : 97.0876 % ||T1||/||T2|| : 0.1732 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 | | -0.119514 | | 3 2 | 1 1 | 31 | | 0.119514 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.682067 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.682067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.034132 Printed all double excitations greater than 0.197066 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= 0.734246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545093 14.832738 2 0.658921 17.930161 3 0.734632 19.990365 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= 0.734632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545091 14.832679 2 0.658918 17.930081 3 0.734629 19.990260 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.695389782536424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.3334 % Double Excitation Contribution : 47.6666 % ||T1||/||T2|| : 1.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.719838 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.480907 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.316142 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.316142 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.162932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.144684 Printed all double excitations greater than 0.138082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4700 % Double Excitation Contribution : 58.5300 % ||T1||/||T2|| : 0.8417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.631432 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.609925 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.276963 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.276963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.128794 Printed all double excitations greater than 0.153010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9286 % Double Excitation Contribution : 97.0714 % ||T1||/||T2|| : 0.1737 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 | | -0.119850 | | 3 2 | 1 1 | 31 | | 0.119850 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.682011 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.682011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.034227 Printed all double excitations greater than 0.197050 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= 0.658918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545508 14.844029 2 0.659487 17.945551 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= 0.659487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545505 14.843947 2 0.659483 17.945439 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.770535580275919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.7040 % Double Excitation Contribution : 47.2960 % ||T1||/||T2|| : 1.0556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.722427 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.478228 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.315201 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.315201 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.163013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.145195 Printed all double excitations greater than 0.137544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1955 % Double Excitation Contribution : 58.8045 % ||T1||/||T2|| : 0.8370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.629109 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.610705 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.278828 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.278828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.128367 Printed all double excitations greater than 0.153368 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546090 14.859862 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.546090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546087 14.859784 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.883931313027006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.2299 % Double Excitation Contribution : 46.7701 % ||T1||/||T2|| : 1.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.726076 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.474440 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.313838 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.313838 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.163069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.145918 Printed all double excitations greater than 0.136777 ******************************************************************************* -------------------------- 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= 0.777979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5673822270 15.4392557717 2 0.5843520366 15.9010277815 3 0.7418113473 20.1857135838 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.862636125037611 @@ 4 2 -122.845666315409474 @@ 4 3 -122.688207004655936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0456 % Double Excitation Contribution (+/-): 0.0732 % / 0.8812 % ||T1||/||T2|| : 10.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.992220 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024535 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024535 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038775 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040010 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0155 % Double Excitation Contribution (+/-): 0.3042 % / 94.6803 % ||T1||/||T2|| : 0.2298 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 | | -0.145739 | | 2 3 | 2 1 | 47 | | -0.058774 | | 3 2 | 1 1 | 31 | | 0.145739 | | 3 2 | 2 1 | 32 | | 0.058774 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.737314 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.425806 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.425806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.044791 Printed all double excitations greater than 0.194920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9883 % Double Excitation Contribution (+/-): 0.3117 % / 82.7000 % ||T1||/||T2|| : 0.4524 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 | | -0.273416 | | 3 2 | 1 1 | 31 | | -0.273416 | | 4 1 | 1 5 | 25 | | 0.121020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.627378 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.627378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.082434 Printed all double excitations greater than 0.182221 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= 0.741811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567389 15.439445 2 0.584807 15.913399 3 0.742171 20.195502 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= 0.742171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567389 15.439443 2 0.584802 15.913284 3 0.742168 20.195423 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.687850195695106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0462 % Double Excitation Contribution (+/-): 0.0732 % / 0.8807 % ||T1||/||T2|| : 10.1902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.992221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024491 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024491 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038771 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.040006 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0315 % Double Excitation Contribution (+/-): 0.3036 % / 94.6649 % ||T1||/||T2|| : 0.2302 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 | | -0.145977 | | 2 3 | 2 1 | 47 | | -0.058863 | | 3 2 | 1 1 | 31 | | 0.145977 | | 3 2 | 2 1 | 32 | | 0.058863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.736925 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.426054 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.426054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.044862 Printed all double excitations greater than 0.194904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0833 % Double Excitation Contribution (+/-): 0.3111 % / 82.6056 % ||T1||/||T2|| : 0.4539 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 | | -0.274308 | | 3 2 | 1 1 | 31 | | -0.274308 | | 4 1 | 1 5 | 25 | | 0.120743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.627011 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.627011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.082664 Printed all double excitations greater than 0.182117 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= 0.584802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567479 15.441883 2 0.586651 15.963573 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= 0.586651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567478 15.441875 2 0.586631 15.963042 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.843387321101858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0525 % Double Excitation Contribution (+/-): 0.0726 % / 0.8749 % ||T1||/||T2|| : 10.2243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.992251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024397 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024397 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038562 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.039916 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1037 % Double Excitation Contribution (+/-): 0.3016 % / 94.5947 % ||T1||/||T2|| : 0.2319 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 | | -0.146983 | | 2 3 | 2 1 | 47 | | -0.059409 | | 3 2 | 1 1 | 31 | | 0.146983 | | 3 2 | 2 1 | 32 | | 0.059409 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.735155 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.427081 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.427081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.045183 Printed all double excitations greater than 0.194830 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567481 15.441951 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.862537074640599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0525 % Double Excitation Contribution (+/-): 0.0726 % / 0.8749 % ||T1||/||T2|| : 10.2243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.992251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024397 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024397 | | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.038562 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.039916 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019468 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.0673098534 Total MP2 energy: -123.4093768792 Total CC2 energy: -123.4111081083 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2965894 | 8.07061 | 65093.840 | 97.53 | | ^1A1 | 2 | 0.3898150 | 10.60741 | 85554.511 | 98.14 | | ^1A1 | 3 | 0.5955702 | 16.20629 | 130712.542 | 96.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2717490 | 7.39467 | 59642.020 | 99.50 | | ^3A1 | 2 | 0.3325738 | 9.04979 | 72991.517 | 99.70 | | ^3A1 | 3 | 0.5644505 | 15.35948 | 123882.567 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2855989 | 7.77154 | 62681.702 | 96.92 | | ^1B1 | 2 | 0.4880451 | 13.28038 | 107113.514 | 97.76 | | ^1B1 | 3 | 0.7370451 | 20.05602 | 161762.693 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2202159 | 5.99238 | 48331.811 | 99.68 | | ^3B1 | 2 | 0.4117915 | 11.20542 | 90377.781 | 99.58 | | ^3B1 | 3 | 0.7263944 | 19.76620 | 159425.150 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2855989 | 7.77154 | 62681.702 | 96.92 | | ^1B2 | 2 | 0.4880451 | 13.28038 | 107113.514 | 97.76 | | ^1B2 | 3 | 0.7370451 | 20.05602 | 161762.693 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2202159 | 5.99238 | 48331.811 | 99.68 | | ^3B2 | 2 | 0.4117915 | 11.20542 | 90377.781 | 99.58 | | ^3B2 | 3 | 0.7263944 | 19.76620 | 159425.150 | 99.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5955699 | 16.20628 | 130712.481 | 95.76 | | ^1A2 | 2 | 0.8405236 | 22.87181 | 184473.603 | 94.94 | | ^1A2 | 3 | 0.8416922 | 22.90361 | 184730.094 | 96.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5690946 | 15.48585 | 124901.832 | 99.66 | | ^3A2 | 2 | 0.8283727 | 22.54117 | 181806.795 | 98.72 | | ^3A2 | 3 | 0.8399717 | 22.85679 | 184352.475 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.1145187481 2 ^1A1 -123.0212930711 3 ^1A1 -122.8155379377 1 ^3A1 -123.1393590652 2 ^3A1 -123.0785342824 3 ^3A1 -122.8466575952 1 ^1B1 -123.1255092574 2 ^1B1 -122.9230630258 3 ^1B1 -122.6740630395 1 ^3B1 -123.1908921741 2 ^3B1 -122.9993166333 3 ^3B1 -122.6847136698 1 ^1B2 -123.1255092574 2 ^1B2 -122.9230630258 3 ^1B2 -122.6740630395 1 ^3B2 -123.1908921741 2 ^3B2 -122.9993166333 3 ^3B2 -122.6847136698 1 ^1A2 -122.8155382168 2 ^1A2 -122.5705845203 3 ^1A2 -122.5694158602 1 ^3A2 -122.8420134847 2 ^3A2 -122.5827353922 3 ^3A2 -122.5711364213 Total SCF energy: -123.0673098534 Total RSTAR energy: -123.4111081083 Total CCSD energy: -123.4220326992 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2955745 | 8.04299 | 64871.110 | 96.03 | | ^1A1 | 2 | 0.3854717 | 10.48922 | 84601.266 | 96.26 | | ^1A1 | 3 | 0.5613972 | 15.27640 | 123212.453 | 74.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2726676 | 7.41966 | 59843.615 | 99.21 | | ^3A1 | 2 | 0.3343987 | 9.09945 | 73392.041 | 99.45 | | ^3A1 | 3 | 0.5646512 | 15.36494 | 123926.613 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2823942 | 7.68434 | 61978.360 | 94.65 | | ^1B1 | 2 | 0.4855038 | 13.21123 | 106555.765 | 95.30 | | ^1B1 | 3 | 0.6960739 | 18.94113 | 152770.565 | 45.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2217660 | 6.03456 | 48672.006 | 99.43 | | ^3B1 | 2 | 0.4114515 | 11.19616 | 90303.163 | 99.19 | | ^3B1 | 3 | 0.6975740 | 18.98195 | 153099.799 | 25.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2823942 | 7.68434 | 61978.360 | 94.65 | | ^1B2 | 2 | 0.4855038 | 13.21123 | 106555.765 | 95.30 | | ^1B2 | 3 | 0.6960739 | 18.94113 | 152770.565 | 45.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2217660 | 6.03456 | 48672.006 | 99.43 | | ^3B2 | 2 | 0.4114515 | 11.19616 | 90303.163 | 99.19 | | ^3B2 | 3 | 0.6975740 | 18.98195 | 153099.799 | 25.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5613987 | 15.27644 | 123212.781 | 68.55 | | ^1A2 | 2 | 0.6869858 | 18.69383 | 150775.956 | 28.94 | | ^1A2 | 3 | 0.7719898 | 21.00691 | 169432.176 | 6.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5678405 | 15.45173 | 124626.593 | 99.19 | | ^3A2 | 2 | 0.6279669 | 17.08785 | 137822.792 | 7.52 | | ^3A2 | 3 | 0.7779795 | 21.16990 | 170746.762 | 35.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.1264581719 2 ^1A1 -123.0365609632 3 ^1A1 -122.8606354513 1 ^3A1 -123.1493651245 2 ^3A1 -123.0876339505 3 ^3A1 -122.8573814993 1 ^1B1 -123.1396385114 2 ^1B1 -122.9365289082 3 ^1B1 -122.7259587819 1 ^3B1 -123.2002667215 2 ^3B1 -123.0105812095 3 ^3B1 -122.7244586814 1 ^1B2 -123.1396385114 2 ^1B2 -122.9365289082 3 ^1B2 -122.7259587819 1 ^3B2 -123.2002667215 2 ^3B2 -123.0105812095 3 ^3B2 -122.7244586814 1 ^1A2 -122.8606339546 2 ^1A2 -122.7350468878 3 ^1A2 -122.6500428968 1 ^3A2 -122.8541921527 2 ^3A2 -122.7940658454 3 ^3A2 -122.6440532010 Total SCF energy: -123.0673098534 Total RSTAR energy: -123.4220326992 Total CC3 energy: -123.4300183520 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2942647 | 8.00735 | 64583.643 | 95.40 | | ^1A1 | 2 | 0.3842186 | 10.45512 | 84326.238 | 95.91 | | ^1A1 | 3 | 0.5460881 | 14.85981 | 119852.481 | 60.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2718974 | 7.39870 | 59674.584 | 99.09 | | ^3A1 | 2 | 0.3348695 | 9.11226 | 73495.369 | 99.38 | | ^3A1 | 3 | 0.5641488 | 15.35127 | 123816.352 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2813756 | 7.65662 | 61754.796 | 94.02 | | ^1B1 | 2 | 0.4841103 | 13.17331 | 106249.937 | 94.40 | | ^1B1 | 3 | 0.6602332 | 17.96586 | 144904.433 | 16.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2219880 | 6.04060 | 48720.733 | 99.36 | | ^3B1 | 2 | 0.4112249 | 11.19000 | 90253.428 | 99.07 | | ^3B1 | 3 | 0.6517821 | 17.73589 | 143049.640 | 8.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2813756 | 7.65662 | 61754.796 | 94.02 | | ^1B2 | 2 | 0.4841103 | 13.17331 | 106249.937 | 94.40 | | ^1B2 | 3 | 0.6602332 | 17.96586 | 144904.433 | 16.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2219880 | 6.04060 | 48720.733 | 99.36 | | ^3B2 | 2 | 0.4112249 | 11.19000 | 90253.428 | 99.07 | | ^3B2 | 3 | 0.6517821 | 17.73589 | 143049.640 | 8.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5460870 | 14.85978 | 119852.250 | 53.23 | | ^1A2 | 2 | 0.6594828 | 17.94544 | 144739.737 | 41.20 | | ^1A2 | 3 | 0.7346286 | 19.99026 | 161232.333 | 2.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5674813 | 15.44195 | 124547.743 | 99.05 | | ^3A2 | 2 | 0.5866310 | 15.96304 | 128750.628 | 5.10 | | ^3A2 | 3 | 0.7421682 | 20.19542 | 162887.081 | 17.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.1357536177 2 ^1A1 -123.0457997357 3 ^1A1 -122.8839302633 1 ^3A1 -123.1581209386 2 ^3A1 -123.0951488083 3 ^3A1 -122.8658695356 1 ^1B1 -123.1486427976 2 ^1B1 -122.9459080146 3 ^1B1 -122.7697851716 1 ^3B1 -123.2080303574 2 ^3B1 -123.0187934738 3 ^3B1 -122.7782362272 1 ^1B2 -123.1486427976 2 ^1B2 -122.9459080146 3 ^1B2 -122.7697851716 1 ^3B2 -123.2080303574 2 ^3B2 -123.0187934738 3 ^3B2 -122.7782362272 1 ^1A2 -122.8839313130 2 ^1A2 -122.7705355803 3 ^1A2 -122.6953897825 1 ^3A2 -122.8625370746 2 ^3A2 -122.8433873211 3 ^3A2 -122.6878501957 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 23646.012 2393.764 Date and time (Linux) : Wed Oct 9 16:20:35 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 34 minutes 7 seconds Total wall time used in DALTON: 39 minutes 54 seconds Date and time (Linux) : Wed Oct 9 16:20:35 2019 Host name : nazare079.cluster