************************************************************************ *************** 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 15:42:02 2019 Host name : nazare087.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 2.300 ******************************************************************* *********** 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 0.84382991 Isotope 1 5 : 0.00000000 0.00000000 -1.45617009 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 -1.4561700914 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.325287 0.000000 1.000000 0.000000 IC 10.325287 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48945.76 MHz ( 1.632655 cm-1) @ Nuclear repulsion energy : 19.565217391304 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 0.31361872 0.79713923 2.65897025 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 0.69 seconds Total CPU time used in HERMIT: 0.74 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.385064 -7.707069 -1.740876 -0.798485 -0.388773 -0.164834 Huckel EWMO eigenvalues for symmetry : 2 -0.773900 -0.266000 Huckel EWMO eigenvalues for symmetry : 3 -0.773900 -0.266000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:42:02 2019 Host name : nazare087.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 0.23 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -123.955328677 1.89D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996803 @ MULPOP B 0.44; F -0.44; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.142198562 3.95D-01 -1.87D-01 5 1 1 0 Virial theorem: -V/T = 1.999262 @ MULPOP B 0.09; F -0.09; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.154152412 1.06D-01 -1.20D-02 5 1 1 0 Virial theorem: -V/T = 1.999309 @ MULPOP B 0.08; F -0.08; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.155426869 3.13D-02 -1.27D-03 5 1 1 0 Virial theorem: -V/T = 1.999969 @ MULPOP B 0.07; F -0.07; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.155509620 1.73D-02 -8.28D-05 5 1 1 0 Virial theorem: -V/T = 1.999521 @ MULPOP B 0.08; F -0.08; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.155524481 2.19D-03 -1.49D-05 5 1 1 0 Virial theorem: -V/T = 1.999712 @ MULPOP B 0.07; F -0.07; ----------------------------------------------------------------------------- @ 7 -124.155524984 2.49D-04 -5.03D-07 5 1 1 0 Virial theorem: -V/T = 1.999717 @ MULPOP B 0.07; F -0.07; ----------------------------------------------------------------------------- @ 8 -124.155524993 4.32D-05 -9.60D-09 5 1 1 0 Virial theorem: -V/T = 1.999716 @ MULPOP B 0.07; F -0.07; ----------------------------------------------------------------------------- @ 9 -124.155524994 5.25D-06 -3.24D-10 5 1 1 0 Virial theorem: -V/T = 1.999717 @ MULPOP B 0.07; F -0.07; ----------------------------------------------------------------------------- @ 10 -124.155524994 8.78D-07 -5.26D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.155524993528 8.78D-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 -26.39008826 -7.69697889 -1.72507312 -0.87389962 -0.39860318 0.16811526 0.22496856 0.52792178 0.54015557 0.75557354 0.82145741 1.01552549 1.17901906 1.76011364 1.89371284 2.03619613 2.06329822 2.40503349 2.58758665 3.11833695 3.28376228 3.62281561 4.70912964 6.05289974 7.22931226 2 B1 -0.76290902 0.09630310 0.31546215 0.66881204 0.97790790 1.18860588 1.91053507 1.94264587 2.19616460 2.45596795 3.28456707 4.34120245 7.30104993 7.55166330 9.06993343 9.56267441 3 B2 -0.76290902 0.09630310 0.31546215 0.66881204 0.97790790 1.18860588 1.91053507 1.94264587 2.19616460 2.45596795 3.28456707 4.34120245 7.30104993 7.55166330 9.06993343 9.56267441 4 A2 0.54015557 1.76011364 2.03619613 2.58758665 7.41710404 8.89897157 E(LUMO) : 0.09630310 au (symmetry 2) - E(HOMO) : -0.39860318 au (symmetry 1) ------------------------------------------ gap : 0.49490628 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.387 0.084 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.155524993528 @ Nuclear repulsion: 19.565217391304 @ Electronic energy: -143.720742384833 @ Final gradient norm: 0.000000878319 Date and time (Linux) : Wed Oct 9 15:42:02 2019 Host name : nazare087.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 0.0011 0.9987 -0.0283 0.0254 0.0030 0.0024 0.0383 2 B :s 0.0041 -0.0007 0.1963 -0.3918 0.7736 -0.0612 -0.2284 3 B :s -0.0000 0.0040 -0.0047 -0.0071 -0.0216 -0.6082 -0.8768 4 B :s -0.0020 -0.0047 -0.0604 0.1578 0.2125 2.9136 3.6232 5 B :pz -0.0005 0.0159 0.2487 -0.4116 -0.5675 0.3902 0.0017 6 B :pz 0.0040 -0.0089 -0.0777 0.1227 0.0546 -0.5458 0.8541 7 B :pz 0.0004 -0.0053 -0.0852 0.1625 0.1092 0.9654 -0.9702 8 B :dxx -0.0001 -0.0004 -0.0099 0.0111 0.0065 -0.0767 -0.1331 9 B :dyy -0.0001 -0.0004 -0.0099 0.0111 0.0065 -0.0767 -0.1331 10 B :dzz 0.0001 0.0023 0.0165 -0.0214 -0.0159 -0.0985 -0.0768 11 B :dxx 0.0001 0.0012 -0.0100 0.0073 -0.0035 -0.4606 -0.6855 12 B :dyy 0.0001 0.0012 -0.0100 0.0073 -0.0035 -0.4606 -0.6855 13 B :dzz 0.0010 0.0018 0.0053 -0.0107 -0.0278 -0.4294 -0.6595 14 B :fxxz -0.0002 -0.0002 -0.0015 -0.0001 0.0016 0.0435 -0.0596 15 B :fyyz -0.0002 -0.0002 -0.0015 -0.0001 0.0016 0.0435 -0.0596 16 B :fzzz -0.0001 0.0007 0.0053 -0.0064 -0.0012 0.0428 -0.0414 17 F :s 0.9946 0.0004 -0.0062 0.0014 -0.0044 -0.0206 0.0036 18 F :s -0.0183 0.0046 0.9245 0.2422 -0.1120 -0.2749 0.0843 19 F :s 0.0071 -0.0016 0.0032 -0.0020 -0.0001 0.0902 -0.0375 20 F :s -0.0047 -0.0024 -0.0978 0.1804 -0.0022 -0.7598 0.1420 21 F :pz -0.0022 -0.0051 -0.1190 0.8779 0.1942 -0.0492 -0.1215 22 F :pz 0.0010 0.0082 0.0022 -0.0158 -0.0034 0.0692 0.1099 23 F :pz 0.0024 0.0018 0.0392 -0.0801 -0.0052 -0.0756 0.0922 24 F :dxx 0.0014 -0.0003 0.0002 0.0019 0.0007 0.0100 -0.0043 25 F :dyy 0.0014 -0.0003 0.0002 0.0019 0.0007 0.0100 -0.0043 27 F :dxx 0.0030 -0.0007 0.0029 0.0005 0.0014 0.0678 -0.0240 28 F :dyy 0.0030 -0.0007 0.0029 0.0005 0.0014 0.0678 -0.0240 29 F :dzz 0.0029 -0.0015 0.0113 -0.0161 -0.0012 0.0753 -0.0446 Orbital 8 9 10 11 12 13 14 1 B :s -0.1563 -0.0000 0.0826 0.4574 -0.1013 0.0601 0.0000 2 B :s -0.5817 0.0000 0.8653 2.5765 -0.7719 0.5417 0.0000 3 B :s 0.3268 0.0000 -1.8369 -0.2825 0.6973 0.0379 0.0000 4 B :s -1.0686 -0.0000 3.9847 -0.1367 -1.3823 0.3026 -0.0000 5 B :pz 0.0006 -0.0000 -0.0784 0.6249 1.9491 2.8146 -0.0000 6 B :pz 1.0142 0.0000 -3.0069 0.5366 -3.8584 -3.2696 0.0000 7 B :pz -0.8203 0.0000 0.2557 -0.8554 -0.4687 -0.0553 0.0000 8 B :dxx 0.0525 0.0249 -0.2507 -0.0227 0.0550 0.0554 -0.1165 9 B :dyy 0.0525 -0.0249 -0.2507 -0.0227 0.0550 0.0554 0.1165 10 B :dzz 0.0272 -0.0000 -0.3336 -0.0596 0.0513 -0.1815 0.0000 11 B :dxx 0.5470 -0.5111 -1.0836 -0.4758 0.6951 -0.1731 0.1147 12 B :dyy 0.5470 0.5111 -1.0836 -0.4758 0.6951 -0.1731 -0.1147 13 B :dzz -0.3596 0.0000 -2.3215 -0.3971 -0.2072 0.4217 0.0000 14 B :fxxz -0.0680 -0.0137 0.1177 0.0142 0.3022 0.2765 -0.3857 15 B :fyyz -0.0680 0.0137 0.1177 0.0142 0.3022 0.2765 0.3857 16 B :fzzz -0.1292 -0.0000 0.0327 -0.0074 0.2260 0.2243 -0.0000 17 F :s -0.0090 -0.0000 -0.0630 0.0192 0.0261 -0.0061 0.0000 18 F :s -0.1287 -0.0000 0.0763 -0.2785 0.1870 0.0064 0.0000 19 F :s -0.0609 0.0000 0.0496 -0.3122 0.2064 0.5063 0.0000 20 F :s 1.2529 -0.0000 3.2914 0.9391 0.1193 -3.0892 -0.0000 21 F :pz 0.3632 0.0000 0.0620 0.1909 -0.0397 0.5933 -0.0000 22 F :pz -0.0152 -0.0000 -0.0784 -0.4345 -1.2136 0.1542 -0.0000 23 F :pz -0.2134 -0.0000 -1.4073 1.1601 1.2807 -0.4443 0.0000 24 F :dxx -0.0048 -0.0030 0.0120 -0.0361 0.0119 0.0447 -0.0026 25 F :dyy -0.0048 0.0030 0.0120 -0.0361 0.0119 0.0447 0.0026 26 F :dzz -0.0034 0.0000 0.0067 -0.0205 0.0192 0.0421 -0.0000 27 F :dxx -0.0471 -0.0095 -0.0050 -0.2299 0.1395 0.3261 -0.1959 28 F :dyy -0.0471 0.0095 -0.0050 -0.2299 0.1395 0.3261 0.1959 29 F :dzz -0.0528 0.0000 0.1066 -0.2084 0.2388 0.5330 0.0000 30 F :fxxz -0.0054 0.0004 0.0085 0.0291 0.0856 0.0020 0.0002 31 F :fyyz -0.0054 -0.0004 0.0085 0.0291 0.0856 0.0020 -0.0002 32 F :fzzz 0.0013 0.0000 -0.0044 0.0305 0.0728 -0.0163 -0.0000 Orbital 15 1 B :s 0.1926 2 B :s 0.2633 3 B :s -3.2978 4 B :s 2.8868 5 B :pz 2.6361 6 B :pz -8.3793 7 B :pz -0.8371 8 B :dxx -0.4046 9 B :dyy -0.4046 10 B :dzz -0.7004 11 B :dxx -1.0314 12 B :dyy -1.0314 13 B :dzz -2.6784 14 B :fxxz 0.1891 15 B :fyyz 0.1891 16 B :fzzz 0.1483 17 F :s -0.3953 18 F :s -1.6586 19 F :s -0.9652 20 F :s 12.8247 21 F :pz 0.1702 22 F :pz -0.3049 23 F :pz -3.4692 24 F :dxx -0.0429 25 F :dyy -0.0429 26 F :dzz -0.0667 27 F :dxx -0.7932 28 F :dyy -0.7932 29 F :dzz -0.6719 30 F :fxxz 0.0362 31 F :fyyz 0.0362 32 F :fzzz 0.0115 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2624 -0.6909 -0.2911 0.1135 -0.6225 4.6321 0.0000 2 B :px 0.0742 0.3945 -1.8235 0.3075 0.5684 -7.2249 -0.0000 3 B :px 0.0675 -0.6656 1.3043 0.0410 -0.3703 -0.7302 0.0000 4 B :dxz -0.0359 0.0059 -0.0213 -0.0564 -0.1144 0.0109 0.0000 5 B :dxz -0.0222 -0.0043 0.0762 1.3625 -0.7558 -0.3748 -0.0000 6 B :fxxx -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 -0.2041 7 B :fxyy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 0.6122 8 B :fxzz -0.0136 -0.0285 0.1226 0.0301 -0.1698 0.4855 0.0000 9 F :px -0.9187 0.3158 0.1325 -0.2955 -0.2089 -0.0584 -0.0000 10 F :px -0.0100 -0.0593 0.0018 -0.1654 -1.2171 -0.2613 0.0000 11 F :px 0.0100 0.1543 0.0629 -0.5080 2.1743 0.7658 0.0000 12 F :dxz 0.0049 0.0025 0.0059 -0.0120 0.0198 0.0040 0.0000 13 F :dxz 0.0195 0.0047 0.0273 0.0291 -0.0103 -0.0336 0.0000 14 F :fxxx 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 -0.0014 15 F :fxyy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 0.0043 16 F :fxzz -0.0022 0.0048 -0.0013 0.0111 0.0863 0.0216 -0.0000 Orbital 8 9 10 11 1 B :px 0.3428 -0.4343 -0.3103 -0.2899 2 B :px -0.2930 0.4848 5.5898 0.0969 3 B :px 0.0026 0.2317 -0.6057 -0.0959 4 B :dxz -0.9315 -0.3645 -0.0162 -0.7929 5 B :dxz 0.7756 0.6889 0.1968 -0.5462 6 B :fxxx 0.0696 -0.1509 -0.8718 0.0130 7 B :fxyy 0.0696 -0.1509 -0.8718 0.0130 8 B :fxzz -0.0172 0.7616 -0.7389 -0.6802 9 F :px 0.3415 0.0386 0.0718 1.0669 10 F :px 0.1013 -0.6387 0.0171 -1.3665 11 F :px -0.7152 -0.5776 -0.3525 1.0239 12 F :dxz 0.0151 -0.0298 0.0018 0.0056 13 F :dxz 0.3784 0.0099 0.0567 -1.3614 14 F :fxxx -0.0026 0.0421 0.0019 0.1091 15 F :fxyy -0.0026 0.0421 0.0019 0.1091 16 F :fxzz 0.0013 0.0150 0.0046 0.1107 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2624 -0.6909 -0.2911 0.1135 -0.6225 4.6321 0.0000 2 B :py 0.0742 0.3945 -1.8235 0.3075 0.5684 -7.2249 -0.0000 3 B :py 0.0675 -0.6656 1.3043 0.0410 -0.3703 -0.7302 0.0000 4 B :dyz -0.0359 0.0059 -0.0213 -0.0564 -0.1144 0.0109 0.0000 5 B :dyz -0.0222 -0.0043 0.0762 1.3625 -0.7558 -0.3748 -0.0000 6 B :fxxy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 0.6122 7 B :fyyy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 -0.2041 8 B :fyzz -0.0136 -0.0285 0.1226 0.0301 -0.1698 0.4855 0.0000 9 F :py -0.9187 0.3158 0.1325 -0.2955 -0.2089 -0.0584 -0.0000 10 F :py -0.0100 -0.0593 0.0018 -0.1654 -1.2171 -0.2613 0.0000 11 F :py 0.0100 0.1543 0.0629 -0.5080 2.1743 0.7658 0.0000 12 F :dyz 0.0049 0.0025 0.0059 -0.0120 0.0198 0.0040 0.0000 13 F :dyz 0.0195 0.0047 0.0273 0.0291 -0.0103 -0.0336 0.0000 14 F :fxxy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 0.0043 15 F :fyyy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 -0.0014 16 F :fyzz -0.0022 0.0048 -0.0013 0.0111 0.0863 0.0216 -0.0000 Orbital 8 9 10 11 1 B :py 0.3428 -0.4343 -0.3103 -0.2899 2 B :py -0.2930 0.4848 5.5898 0.0969 3 B :py 0.0026 0.2317 -0.6057 -0.0959 4 B :dyz -0.9315 -0.3645 -0.0162 -0.7929 5 B :dyz 0.7756 0.6889 0.1968 -0.5462 6 B :fxxy 0.0696 -0.1509 -0.8718 0.0130 7 B :fyyy 0.0696 -0.1509 -0.8718 0.0130 8 B :fyzz -0.0172 0.7616 -0.7389 -0.6802 9 F :py 0.3415 0.0386 0.0718 1.0669 10 F :py 0.1013 -0.6387 0.0171 -1.3665 11 F :py -0.7152 -0.5776 -0.3525 1.0239 12 F :dyz 0.0151 -0.0298 0.0018 0.0056 13 F :dyz 0.3784 0.0099 0.0567 -1.3614 14 F :fxxy -0.0026 0.0421 0.0019 0.1091 15 F :fyyy -0.0026 0.0421 0.0019 0.1091 16 F :fyzz 0.0013 0.0150 0.0046 0.1107 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0497 -0.2330 1.1625 -0.1677 0.0981 0.0346 2 B :dxy -1.0221 0.2295 -0.5972 -0.1015 -0.0105 0.0666 3 B :fxyz -0.0273 -0.7714 -0.2387 -0.6992 0.1664 0.1452 4 F :dxy -0.0061 -0.0052 -0.0018 -0.0069 -0.1114 1.1661 5 F :dxy -0.0189 -0.3918 0.0182 1.0155 -0.0167 -0.6559 6 F :fxyz 0.0009 0.0004 -0.0124 0.0063 1.0096 0.1216 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:42:02 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.5060419060955326 Iter. 1: Coupled cluster CC2 energy : -124.5058315949642633 Iter. 2: Coupled cluster CC2 energy : -124.5098004643831757 Iter. 3: Coupled cluster CC2 energy : -124.5110838367456836 Iter. 4: Coupled cluster CC2 energy : -124.5109731762564280 Iter. 5: Coupled cluster CC2 energy : -124.5109713176134960 Iter. 6: Coupled cluster CC2 energy : -124.5109815336380024 Iter. 7: Coupled cluster CC2 energy : -124.5109821818244740 Iter. 8: Coupled cluster CC2 energy : -124.5109819870974661 Iter. 9: Coupled cluster CC2 energy : -124.5109819989534827 Iter. 10: Coupled cluster CC2 energy : -124.5109820212569502 Iter. 11: Coupled cluster CC2 energy : -124.5109820237147886 CC2 energy converged to within 0.10D-07 is -124.510982023715 Final 2-norm of the CC vector function: 2.17812949D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1555249935 Total MP2 energy: -124.5060419061 Total CC2 energy: -124.5109820237 +--------------------------------------------+ ! 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.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3509476165 9.5497704308 2 0.4118722489 11.2076140112 3 0.4692851582 12.7698987450 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.160034407190906 @@ 1 2 -124.099109774780715 @@ 1 3 -124.041696865470456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2885 % Double Excitation Contribution : 2.7115 % ||T1||/||T2|| : 5.9900 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 | | 0.953055 | | 1 1 | 2 5 | 110 | | -0.202473 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.068291 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.057001 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.036743 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.043132 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.034615 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.034615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5304 % Double Excitation Contribution : 2.4696 % ||T1||/||T2|| : 6.2842 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 | | 0.205211 | | 1 1 | 2 5 | 110 | | 0.954760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.042073 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.078025 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.052877 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.052877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197515 Printed all double excitations greater than 0.031430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7798 % Double Excitation Contribution : 5.2202 % ||T1||/||T2|| : 4.2610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.643269 | | 2 2 | 2 1 | 137 | | 0.235264 | | 3 3 | 1 1 | 151 | | -0.643270 | | 3 3 | 2 1 | 152 | | -0.235271 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.070428 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.055484 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.070427 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.055486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045696 -------------------------- 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.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3120755208 8.4920068994 2 0.3586644685 9.7597566549 3 0.4409179269 11.9979871131 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.198906502899916 @@ 1 2 -124.152317555213216 @@ 1 3 -124.070064096844760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4287 % Double Excitation Contribution (+/-): 0.1400 % / 0.4313 % ||T1||/||T2|| : 13.1922 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 | | 0.955659 | | 1 1 | 3 5 | 111 | | 0.264925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.027055 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.025482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6601 % Double Excitation Contribution (+/-): 0.0608 % / 0.2791 % ||T1||/||T2|| : 17.1226 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 | | 0.983116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.021740 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.013110 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.016648 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.012063 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.012062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199660 Printed all double excitations greater than 0.011661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3518 % Double Excitation Contribution (+/-): 0.7964 % / 0.8518 % ||T1||/||T2|| : 7.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.644281 | | 2 2 | 2 1 | 137 | | 0.247201 | | 3 3 | 1 1 | 151 | | 0.644327 | | 3 3 | 2 1 | 152 | | 0.247202 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.050794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025677 ******************************************************************************* -------------------------- 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. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2449803612 6.6662547324 2 0.4334589391 11.7950177307 3 0.5718201438 15.5600176325 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.266001662518164 @@ 2 2 -124.077523084628822 @@ 2 3 -123.939161879892779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1896 % Double Excitation Contribution : 2.8104 % ||T1||/||T2|| : 5.8806 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 | | 0.944898 | | 2 1 | 2 5 | 62 | | 0.249237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.054398 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.062563 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.037339 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045432 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.033529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8620 % Double Excitation Contribution : 3.1380 % ||T1||/||T2|| : 5.5559 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 | | -0.256970 | | 2 1 | 2 5 | 62 | | 0.939271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061784 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.107426 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.038899 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.044049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8976 % Double Excitation Contribution : 6.1024 % ||T1||/||T2|| : 3.9226 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 | | -0.215369 | | 2 1 | 1 4 | 46 | | -0.884139 | | 2 1 | 2 4 | 47 | | -0.298313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.055375 | | 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.052383 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.089474 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.080248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.193801 Printed all double excitations greater than 0.049406 ******************************************************************************* -------------------------- 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. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1341283674 3.6498185378 2 0.4147804320 11.2867496973 3 0.5485977324 14.9281036732 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.376853656350022 @@ 2 2 -124.096201591739288 @@ 2 3 -123.962384291309490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7017 % Double Excitation Contribution (+/-): 0.0646 % / 0.2337 % ||T1||/||T2|| : 18.2816 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 | | 0.903404 | | 2 1 | 2 5 | 62 | | 0.418831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.013809 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.014658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199701 Printed all double excitations greater than 0.010924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4758 % Double Excitation Contribution (+/-): 0.0913 % / 0.4329 % ||T1||/||T2|| : 13.7750 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 | | -0.414853 | | 2 1 | 2 5 | 62 | | 0.899334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024382 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.025159 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018865 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9502 % Double Excitation Contribution (+/-): 0.6474 % / 1.4024 % ||T1||/||T2|| : 6.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.908945 | | 2 1 | 2 4 | 47 | | -0.365651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.038819 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.036310 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 ******************************************************************************* -------------------------- 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. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2449803612 6.6662547324 2 0.4334589391 11.7950177307 3 0.5718201438 15.5600176325 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.266001662518164 @@ 3 2 -124.077523084628808 @@ 3 3 -123.939161879892779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1896 % Double Excitation Contribution : 2.8104 % ||T1||/||T2|| : 5.8806 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 | | 0.944898 | | 3 1 | 2 5 | 62 | | 0.249237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.054398 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.062563 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.037339 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045432 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.033529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8620 % Double Excitation Contribution : 3.1380 % ||T1||/||T2|| : 5.5559 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 | | -0.256970 | | 3 1 | 2 5 | 62 | | 0.939271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061784 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.107426 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.038899 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.044049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8976 % Double Excitation Contribution : 6.1024 % ||T1||/||T2|| : 3.9226 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 | | -0.215369 | | 3 1 | 1 4 | 46 | | -0.884139 | | 3 1 | 2 4 | 47 | | -0.298313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.055375 | | 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.052383 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.080248 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.089474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.193801 Printed all double excitations greater than 0.049406 ******************************************************************************* -------------------------- 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. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1341283674 3.6498185378 2 0.4147804320 11.2867496973 3 0.5485977324 14.9281036732 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.376853656350022 @@ 3 2 -124.096201591739288 @@ 3 3 -123.962384291309505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7017 % Double Excitation Contribution (+/-): 0.0646 % / 0.2337 % ||T1||/||T2|| : 18.2816 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 | | 0.903404 | | 3 1 | 2 5 | 62 | | 0.418831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.013809 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.014658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199701 Printed all double excitations greater than 0.010924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4758 % Double Excitation Contribution (+/-): 0.0913 % / 0.4329 % ||T1||/||T2|| : 13.7750 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 | | -0.414853 | | 3 1 | 2 5 | 62 | | 0.899334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016505 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024382 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.025159 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9502 % Double Excitation Contribution (+/-): 0.6474 % / 1.4024 % ||T1||/||T2|| : 6.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.908945 | | 3 1 | 2 4 | 47 | | -0.365651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040585 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.038819 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.036310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028634 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4686788912 12.7534013796 2 0.4692846233 12.7698841896 3 0.6268964000 17.0587188013 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.042303132511833 @@ 4 2 -124.041697400372030 @@ 4 3 -123.884085623675247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2819 % Double Excitation Contribution : 5.7181 % ||T1||/||T2|| : 4.0606 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 | | -0.640928 | | 2 3 | 2 1 | 47 | | -0.235196 | | 3 2 | 1 1 | 31 | | 0.640928 | | 3 2 | 2 1 | 32 | | 0.235196 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.064079 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.064079 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.064079 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.064079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194198 Printed all double excitations greater than 0.047825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7015 % Double Excitation Contribution : 6.2985 % ||T1||/||T2|| : 3.8570 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 | | 0.639602 | | 2 3 | 2 1 | 47 | | 0.233920 | | 3 2 | 1 1 | 31 | | 0.639602 | | 3 2 | 2 1 | 32 | | 0.233920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.066657 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.066657 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.073391 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193599 Printed all double excitations greater than 0.050194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4515 % Double Excitation Contribution : 6.5485 % ||T1||/||T2|| : 3.7777 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 | | 0.964606 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.193364 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.058799 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.058799 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060059 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | -0.066449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.193341 Printed all double excitations greater than 0.051180 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4554727356 12.3940436065 2 0.4678823818 12.7317272576 3 0.6123158952 16.6619630830 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.055509288080799 @@ 4 2 -124.043099641866249 @@ 4 3 -123.898666128484379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1971 % Double Excitation Contribution (+/-): 0.4873 % / 1.3156 % ||T1||/||T2|| : 7.3800 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 | | 0.648528 | | 2 3 | 2 1 | 47 | | 0.242736 | | 3 2 | 1 1 | 31 | | 0.648528 | | 3 2 | 2 1 | 32 | | 0.242736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.027274 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.027274 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.030673 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.030673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9584 % Double Excitation Contribution (+/-): 0.5177 % / 1.5240 % ||T1||/||T2|| : 6.9268 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 | | 0.653667 | | 2 3 | 2 1 | 47 | | 0.238600 | | 3 2 | 1 1 | 31 | | -0.653667 | | 3 2 | 2 1 | 32 | | -0.238600 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.029206 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.029206 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.036089 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.036089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5823 % Double Excitation Contribution (+/-): 0.0672 % / 0.3504 % ||T1||/||T2|| : 15.4413 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 | | 0.993044 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.021199 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.020136 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.019737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199582 Printed all double excitations greater than 0.012925 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 : -124.5109820237147886 Iter. 1: Coupled cluster CCSD energy : -124.5094109837343979 Iter. 2: Coupled cluster CCSD energy : -124.5175158878492283 Iter. 3: Coupled cluster CCSD energy : -124.5187455708699531 Iter. 4: Coupled cluster CCSD energy : -124.5183380777761641 Iter. 5: Coupled cluster CCSD energy : -124.5183875327478376 Iter. 6: Coupled cluster CCSD energy : -124.5183653357888147 Iter. 7: Coupled cluster CCSD energy : -124.5183645614707189 Iter. 8: Coupled cluster CCSD energy : -124.5183644629018005 Iter. 9: Coupled cluster CCSD energy : -124.5183645055283534 Iter. 10: Coupled cluster CCSD energy : -124.5183643721194500 Iter. 11: Coupled cluster CCSD energy : -124.5183643855162785 Iter. 12: Coupled cluster CCSD energy : -124.5183643798728070 CCSD energy converged to within 0.10D-07 is -124.518364379873 Final 2-norm of the CC vector function: 2.42663453D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1555249935 Total RSTAR energy: -124.5109820237 Total CCSD energy: -124.5183643799 +--------------------------------------------+ ! 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 0.3534741672 9.6185213715 2 0.4069644403 11.0740657457 3 0.4396942872 11.9646901852 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.164890212691759 @@ 1 2 -124.111399939537776 @@ 1 3 -124.078670092624691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4186 % Double Excitation Contribution : 4.5814 % ||T1||/||T2|| : 4.5637 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 | | 0.945274 | | 1 1 | 2 5 | 110 | | -0.199790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.085183 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.068650 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076472 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.054843 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.047461 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.047461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195365 Printed all double excitations greater than 0.042809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9475 % Double Excitation Contribution : 8.0525 % ||T1||/||T2|| : 3.3791 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 | | 0.201440 | | 1 1 | 2 5 | 110 | | 0.923573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062748 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.103324 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.134750 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.056766 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.134750 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.056766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191779 Printed all double excitations greater than 0.056754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.2091 % Double Excitation Contribution : 55.7909 % ||T1||/||T2|| : 0.8902 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 | | 0.317846 | | 2 2 | 1 1 | 136 | | 0.381144 | | 2 2 | 2 1 | 137 | | 0.147394 | | 3 3 | 1 1 | 151 | | -0.381144 | | 3 3 | 2 1 | 152 | | -0.147394 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.369952 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.345988 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.369952 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.345988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.132980 Printed all double excitations greater than 0.149387 -------------------------- 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 0.3171635480 8.6304591616 2 0.3648866691 9.9290713460 3 0.4437803271 12.0758769861 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.201200831887320 @@ 1 2 -124.153477710772663 @@ 1 3 -124.074584052752257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0309 % Double Excitation Contribution (+/-): 0.1642 % / 0.8049 % ||T1||/||T2|| : 10.1086 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 | | 0.955943 | | 1 1 | 3 5 | 111 | | 0.259675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.034774 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.037766 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.021178 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.021178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3031 % Double Excitation Contribution (+/-): 0.0612 % / 0.6357 % ||T1||/||T2|| : 11.9374 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 | | 0.982193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032533 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.025913 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.022139 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.027093 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.027093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2388 % Double Excitation Contribution (+/-): 0.6929 % / 1.0683 % ||T1||/||T2|| : 7.4686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.639814 | | 2 2 | 2 1 | 137 | | 0.253011 | | 3 3 | 1 1 | 151 | | 0.639846 | | 3 3 | 2 1 | 152 | | 0.253024 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.038169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198231 Printed all double excitations greater than 0.026542 ******************************************************************************* -------------------------- 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 0.2449577437 6.6656392790 2 0.4302986532 11.7090219784 3 0.5806029879 15.7990109775 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.273406636173107 @@ 2 2 -124.088065726629381 @@ 2 3 -123.937761391961786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9094 % Double Excitation Contribution : 5.0906 % ||T1||/||T2|| : 4.3179 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 | | 0.932473 | | 2 1 | 2 5 | 62 | | 0.251644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085173 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.102275 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.049513 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.061790 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.061790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5279 % Double Excitation Contribution : 8.4721 % ||T1||/||T2|| : 3.2869 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 | | -0.247433 | | 2 1 | 2 5 | 62 | | 0.912352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.077947 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.214299 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.072427 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5630 % Double Excitation Contribution : 11.4370 % ||T1||/||T2|| : 2.7827 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 | | -0.407564 | | 2 1 | 1 4 | 46 | | -0.786613 | | 2 1 | 2 4 | 47 | | -0.280793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.172275 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.119316 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.081025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.188216 Printed all double excitations greater than 0.067637 ******************************************************************************* -------------------------- 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 0.1398285769 3.8049291285 2 0.4180447710 11.3755768817 3 0.5580209338 15.1845220279 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.378535803012838 @@ 2 2 -124.100319608833658 @@ 2 3 -123.960343446033136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4983 % Double Excitation Contribution (+/-): 0.0681 % / 0.4336 % ||T1||/||T2|| : 14.0821 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 | | 0.902553 | | 2 1 | 2 5 | 62 | | 0.418336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023864 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019390 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9568 % Double Excitation Contribution (+/-): 0.1064 % / 0.9369 % ||T1||/||T2|| : 9.7394 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 | | -0.412439 | | 2 1 | 2 5 | 62 | | 0.898120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021750 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042116 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038118 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.035455 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8707 % Double Excitation Contribution (+/-): 0.5128 % / 1.6164 % ||T1||/||T2|| : 6.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.900957 | | 2 1 | 2 4 | 47 | | -0.377551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029184 ******************************************************************************* -------------------------- 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 0.2449577437 6.6656392790 2 0.4302986532 11.7090219784 3 0.5806029879 15.7990109775 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.273406636173092 @@ 3 2 -124.088065726629367 @@ 3 3 -123.937761391961772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9094 % Double Excitation Contribution : 5.0906 % ||T1||/||T2|| : 4.3179 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 | | 0.932473 | | 3 1 | 2 5 | 62 | | 0.251644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085173 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.102275 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.049513 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061790 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.061790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5279 % Double Excitation Contribution : 8.4721 % ||T1||/||T2|| : 3.2869 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 | | -0.247433 | | 3 1 | 2 5 | 62 | | 0.912352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.077947 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.214299 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.072427 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191340 Printed all double excitations greater than 0.058214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5630 % Double Excitation Contribution : 11.4370 % ||T1||/||T2|| : 2.7827 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 | | -0.407564 | | 3 1 | 1 4 | 46 | | -0.786613 | | 3 1 | 2 4 | 47 | | -0.280793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.172275 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.081025 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.119316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.188216 Printed all double excitations greater than 0.067637 ******************************************************************************* -------------------------- 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 0.1398285769 3.8049291285 2 0.4180447710 11.3755768817 3 0.5580209338 15.1845220279 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.378535803012838 @@ 3 2 -124.100319608833630 @@ 3 3 -123.960343446033121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4983 % Double Excitation Contribution (+/-): 0.0681 % / 0.4336 % ||T1||/||T2|| : 14.0821 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 | | 0.902553 | | 3 1 | 2 5 | 62 | | 0.418336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023864 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019390 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9568 % Double Excitation Contribution (+/-): 0.1064 % / 0.9369 % ||T1||/||T2|| : 9.7394 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 | | -0.412439 | | 3 1 | 2 5 | 62 | | 0.898120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021750 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026987 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042116 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038118 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.035455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8707 % Double Excitation Contribution (+/-): 0.5128 % / 1.6164 % ||T1||/||T2|| : 6.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.900957 | | 3 1 | 2 4 | 47 | | -0.377551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029184 ******************************************************************************* -------------------------- 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 0.4396950402 11.9647106737 2 0.4752120543 12.9311777904 3 0.4919174326 13.3857542569 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.078669339688503 @@ 4 2 -124.043152325585012 @@ 4 3 -124.026446947314057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4984 % Double Excitation Contribution : 65.5016 % ||T1||/||T2|| : 0.7257 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 | | 0.336680 | | 2 3 | 2 1 | 47 | | 0.130226 | | 3 2 | 1 1 | 31 | | 0.336680 | | 3 2 | 2 1 | 32 | | 0.130226 | | 4 1 | 1 5 | 25 | | 0.280784 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.653557 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.305624 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.305624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.117471 Printed all double excitations greater than 0.161866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9078 % Double Excitation Contribution : 6.0922 % ||T1||/||T2|| : 3.9261 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 | | -0.635942 | | 2 3 | 2 1 | 47 | | -0.241449 | | 3 2 | 1 1 | 31 | | 0.635942 | | 3 2 | 2 1 | 32 | | 0.241449 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.052979 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.052979 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.052979 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.052979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193812 Printed all double excitations greater than 0.049365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.4534 % Double Excitation Contribution : 31.5466 % ||T1||/||T2|| : 1.4731 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 | | 0.520788 | | 2 3 | 2 1 | 47 | | 0.195477 | | 3 2 | 1 1 | 31 | | 0.520788 | | 3 2 | 2 1 | 32 | | 0.195477 | | 4 1 | 1 5 | 25 | | -0.237393 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.430151 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.195458 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.195458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.165473 Printed all double excitations greater than 0.112333 ******************************************************************************* -------------------------- 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 0.4338153518 11.8047162153 2 0.4603272279 12.5261410596 3 0.4895930671 13.3225050547 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.084549028023631 @@ 4 2 -124.058037152011366 @@ 4 3 -124.028771312799449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6560 % Double Excitation Contribution (+/-): 0.7041 % / 42.6400 % ||T1||/||T2|| : 1.1433 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 | | 0.493982 | | 2 3 | 2 1 | 47 | | 0.189409 | | 3 2 | 1 1 | 31 | | -0.493982 | | 3 2 | 2 1 | 32 | | -0.189409 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.522759 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.251666 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.251666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.150540 Printed all double excitations greater than 0.131672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1173 % Double Excitation Contribution (+/-): 0.4484 % / 1.4342 % ||T1||/||T2|| : 7.2192 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 | | 0.644368 | | 2 3 | 2 1 | 47 | | 0.249347 | | 3 2 | 1 1 | 31 | | 0.644368 | | 3 2 | 2 1 | 32 | | 0.249347 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.007807 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.007807 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006266 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.010501 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.014378 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.007351 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.008189 | | 1 2 3 1 | 8 1 1 3 | 89 31 | (-) 3329 | -0.005526 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.005751 | | 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.005886 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.015230 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008414 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.015230 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008414 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005751 | | 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.005886 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006266 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.007351 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.010501 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.014378 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.008189 | | 3 1 1 2 | 1 20 3 1 | 31 95 | (-) 10183 | -0.005526 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.006794 | | 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.006029 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005820 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008770 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.019322 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.019328 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.019712 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.013938 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.010622 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008483 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007400 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007727 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005969 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008219 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.005971 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.005638 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.020513 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.010164 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009603 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.012892 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010607 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012820 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.011500 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.014026 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.005633 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011744 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.009304 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006446 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.005665 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008874 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.009146 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.012472 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.005628 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.007421 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.010506 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.012738 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.020513 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.010164 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.012892 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012820 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.025741 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.011719 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.015901 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.017527 | | 4 1 1 1 | 4 19 4 5 | 22 127 | (-) 19246 | 0.005793 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.011500 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.014026 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.005633 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011744 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.009304 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006446 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.005665 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008874 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.009799 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.006051 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006073 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010607 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.006794 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.006544 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.009799 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.006051 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006073 | | 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.006029 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005820 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008770 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.019322 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.019328 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.019712 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.013938 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.010622 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008483 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007400 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007727 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005969 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008219 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.005971 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.005638 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009603 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.009146 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.012472 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.005628 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.007421 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.010506 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.012738 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.025741 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.011719 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.015901 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.017527 | | 2 1 3 1 | 7 4 1 4 | 52 85 | (-) 16756 | 0.005793 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.008487 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.006682 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.006544 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.008487 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.006682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.005488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8451 % Double Excitation Contribution (+/-): 0.4586 % / 10.6963 % ||T1||/||T2|| : 2.8222 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 | | 0.618323 | | 2 3 | 2 1 | 47 | | 0.233502 | | 3 2 | 1 1 | 31 | | -0.618323 | | 3 2 | 2 1 | 32 | | -0.233502 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.246575 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.116150 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.116150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.188515 Printed all double excitations greater than 0.066798 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 : -124.5183643798728070 Iter. 1: Coupled cluster CC3 energy : -124.5301186164309826 Iter. 2: Coupled cluster CC3 energy : -124.5297621998599453 Iter. 3: Coupled cluster CC3 energy : -124.5302956006878645 Iter. 4: Coupled cluster CC3 energy : -124.5304416177290108 Iter. 5: Coupled cluster CC3 energy : -124.5304242325298247 Iter. 6: Coupled cluster CC3 energy : -124.5304233680864456 Iter. 7: Coupled cluster CC3 energy : -124.5304242747321979 Iter. 8: Coupled cluster CC3 energy : -124.5304240088422745 Iter. 9: Coupled cluster CC3 energy : -124.5304240219622471 Iter. 10: Coupled cluster CC3 energy : -124.5304240180216198 CC3 energy converged to within 0.10D-07 is -124.530424018022 Final 2-norm of the CC vector function: 4.57808196D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1555249935 Total RSTAR energy: -124.5183643799 Total CC3 energy: -124.5304240180 +--------------------------------------------+ ! 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= 0.439694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3467555764 9.4356992170 2 0.4024363443 10.9508499839 3 0.4129153380 11.2359979091 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.183668441598101 @@ 1 2 -124.127987673753410 @@ 1 3 -124.117508680000739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3691 % Double Excitation Contribution : 5.6309 % ||T1||/||T2|| : 4.0938 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 | | 0.942242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.093498 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.071279 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078409 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.058029 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.049224 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.059648 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.049224 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.059648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194288 Printed all double excitations greater than 0.047459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9074 % Double Excitation Contribution : 11.0926 % ||T1||/||T2|| : 2.8311 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 | | 0.912053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.106350 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.078598 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.164290 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.078598 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.164290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.188581 Printed all double excitations greater than 0.066611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.2776 % Double Excitation Contribution : 73.7224 % ||T1||/||T2|| : 0.5970 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 | | 0.314869 | | 2 2 | 1 1 | 136 | | 0.261350 | | 2 2 | 2 1 | 137 | | 0.103482 | | 3 3 | 1 1 | 151 | | -0.261350 | | 3 3 | 2 1 | 152 | | -0.103482 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.433286 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.398413 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.433286 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.398413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.102523 Printed all double excitations greater than 0.171724 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= 0.412915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346876 9.438977 2 0.402505 10.952727 3 0.413180 11.243200 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= 0.413180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346875 9.438952 2 0.402505 10.952713 3 0.413178 11.243144 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.117246071196504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3809 % Double Excitation Contribution : 5.6191 % ||T1||/||T2|| : 4.0984 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 | | 0.942264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.093398 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.071232 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078400 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057997 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.049098 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.059518 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.049098 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.059518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194300 Printed all double excitations greater than 0.047409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9308 % Double Excitation Contribution : 11.0692 % ||T1||/||T2|| : 2.8344 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 | | 0.912093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.106309 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.078410 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.164115 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.078410 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.164115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.188606 Printed all double excitations greater than 0.066541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.3723 % Double Excitation Contribution : 73.6277 % ||T1||/||T2|| : 0.5985 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 | | 0.315100 | | 2 2 | 1 1 | 136 | | 0.262007 | | 2 2 | 2 1 | 137 | | 0.103741 | | 3 3 | 1 1 | 151 | | -0.262007 | | 3 3 | 2 1 | 152 | | -0.103741 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.432924 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.398245 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.432924 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.398245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.102708 Printed all double excitations greater than 0.171613 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= 0.402505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346920 9.440172 2 0.402530 10.953408 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.127893659285974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3842 % Double Excitation Contribution : 5.6158 % ||T1||/||T2|| : 4.0996 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 | | 0.942261 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.093377 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.071221 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078400 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057990 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.049060 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.059483 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.049060 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.059483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194303 Printed all double excitations greater than 0.047395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9352 % Double Excitation Contribution : 11.0648 % ||T1||/||T2|| : 2.8351 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 | | 0.912087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.106292 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.078375 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.164080 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.078375 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.164080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.188611 Printed all double excitations greater than 0.066528 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347157 9.446625 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347156 9.446604 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.183267695100355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4095 % Double Excitation Contribution : 5.5905 % ||T1||/||T2|| : 4.1094 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 | | 0.942357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.093209 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.071168 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078382 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057945 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.048741 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.059180 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.048741 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.059180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194329 Printed all double excitations greater than 0.047288 -------------------------- 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= 0.443780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3111681120 8.4673150490 2 0.3631503179 9.8818228269 3 0.4419033041 12.0248005907 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.219255906040729 @@ 1 2 -124.167273700100623 @@ 1 3 -124.088520713953386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7767 % Double Excitation Contribution (+/-): 0.2188 % / 1.0045 % ||T1||/||T2|| : 8.9859 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 | | 0.956878 | | 1 1 | 3 5 | 111 | | 0.252570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.036601 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039360 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.022519 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.026550 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.022519 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.026550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1694 % Double Excitation Contribution (+/-): 0.0810 % / 0.7495 % ||T1||/||T2|| : 10.9271 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 | | 0.982257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034365 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026351 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.022912 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.029523 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.029523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3707 % Double Excitation Contribution (+/-): 1.1627 % / 1.4666 % ||T1||/||T2|| : 6.0854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.635762 | | 2 2 | 2 1 | 137 | | 0.255048 | | 3 3 | 1 1 | 151 | | 0.635786 | | 3 3 | 2 1 | 152 | | 0.255058 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.056769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032430 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= 0.441903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311173 8.467458 2 0.363152 9.881875 3 0.441896 12.024594 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.088528308294940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7767 % Double Excitation Contribution (+/-): 0.2188 % / 1.0044 % ||T1||/||T2|| : 8.9859 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 | | 0.956878 | | 1 1 | 3 5 | 111 | | 0.252570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.036601 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039360 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.022519 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.026550 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.022519 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.026550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1694 % Double Excitation Contribution (+/-): 0.0810 % / 0.7495 % ||T1||/||T2|| : 10.9270 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 | | 0.982256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034365 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026351 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.022912 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.029523 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.029523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3707 % Double Excitation Contribution (+/-): 1.1627 % / 1.4666 % ||T1||/||T2|| : 6.0854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.635762 | | 2 2 | 2 1 | 137 | | 0.255048 | | 3 3 | 1 1 | 151 | | 0.635786 | | 3 3 | 2 1 | 152 | | 0.255058 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.056769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032430 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= 0.363152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311490 8.476083 2 0.363280 9.885360 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= 0.363280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311490 8.476074 2 0.363280 9.885357 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.167143819047894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7853 % Double Excitation Contribution (+/-): 0.2168 % / 0.9978 % ||T1||/||T2|| : 9.0181 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 | | 0.956872 | | 1 1 | 3 5 | 111 | | 0.252738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.036522 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039323 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.022337 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.026376 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.022337 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.026376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1732 % Double Excitation Contribution (+/-): 0.0804 % / 0.7464 % ||T1||/||T2|| : 10.9519 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 | | 0.982256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034319 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026351 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.022890 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.029475 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.029475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018186 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311684 8.481344 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311683 8.481331 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.218740843829934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7907 % Double Excitation Contribution (+/-): 0.2157 % / 0.9936 % ||T1||/||T2|| : 9.0382 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 | | 0.956841 | | 1 1 | 3 5 | 111 | | 0.252943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.036492 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039303 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.022209 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.026263 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.022209 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.026263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021994 ******************************************************************************* -------------------------- 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= 0.580603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2420469858 6.5864335267 2 0.4262052871 11.5976358200 3 0.5680265844 15.4567896298 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.288377032249016 @@ 2 2 -124.104218730906652 @@ 2 3 -123.962397433612864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1548 % Double Excitation Contribution : 5.8452 % ||T1||/||T2|| : 4.0135 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 | | 0.931273 | | 2 1 | 2 5 | 62 | | 0.242316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094281 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107612 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050754 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063337 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194067 Printed all double excitations greater than 0.048354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7561 % Double Excitation Contribution : 10.2439 % ||T1||/||T2|| : 2.9601 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 | | -0.235222 | | 2 1 | 2 5 | 62 | | 0.905776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087114 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.236453 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064411 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075281 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.189479 Printed all double excitations greater than 0.064012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2295 % Double Excitation Contribution : 27.7705 % ||T1||/||T2|| : 1.6127 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 | | -0.312539 | | 2 1 | 1 4 | 46 | | -0.725810 | | 2 1 | 2 4 | 47 | | -0.271216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.314911 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.209768 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.147493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.169976 Printed all double excitations greater than 0.105395 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= 0.568027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242083 6.587427 2 0.426241 11.598615 3 0.568115 15.459202 Converged root to diff. -0.000089 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.962308791506572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1583 % Double Excitation Contribution : 5.8417 % ||T1||/||T2|| : 4.0148 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 | | 0.931276 | | 2 1 | 2 5 | 62 | | 0.242363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094227 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107595 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050747 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063332 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194070 Printed all double excitations greater than 0.048339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7622 % Double Excitation Contribution : 10.2378 % ||T1||/||T2|| : 2.9610 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 | | -0.235294 | | 2 1 | 2 5 | 62 | | 0.905792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087051 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.236400 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064408 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075272 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.189486 Printed all double excitations greater than 0.063993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3408 % Double Excitation Contribution : 27.6592 % ||T1||/||T2|| : 1.6172 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 | | -0.313005 | | 2 1 | 1 4 | 46 | | -0.726331 | | 2 1 | 2 4 | 47 | | -0.271362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.314238 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.209360 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.146929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.170107 Printed all double excitations greater than 0.105184 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= 0.426241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242468 6.597894 2 0.426620 11.608907 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= 0.426620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242467 6.597871 2 0.426619 11.608885 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.103805339332268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1987 % Double Excitation Contribution : 5.8013 % ||T1||/||T2|| : 4.0296 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 | | 0.931329 | | 2 1 | 2 5 | 62 | | 0.242911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093775 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107405 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050680 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063245 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8604 % Double Excitation Contribution : 10.1396 % ||T1||/||T2|| : 2.9770 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 | | -0.236091 | | 2 1 | 2 5 | 62 | | 0.906119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086462 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.235290 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.063929 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075182 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.189589 Printed all double excitations greater than 0.063685 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242904 6.609759 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242903 6.609736 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.287520692697001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2445 % Double Excitation Contribution : 5.7555 % ||T1||/||T2|| : 4.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.931405 | | 2 1 | 2 5 | 62 | | 0.243471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093253 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107195 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050547 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063157 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047981 ******************************************************************************* -------------------------- 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= 0.558021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1396670101 3.8005326738 2 0.4143341777 11.2746065004 3 0.5494607761 14.9515882856 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.390757007901527 @@ 2 2 -124.116089840332023 @@ 2 3 -123.980963241964119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3934 % Double Excitation Contribution (+/-): 0.0842 % / 0.5225 % ||T1||/||T2|| : 12.8002 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 | | 0.904962 | | 2 1 | 2 5 | 62 | | 0.412218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026912 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.020023 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7172 % Double Excitation Contribution (+/-): 0.1473 % / 1.1355 % ||T1||/||T2|| : 8.7723 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 | | -0.403983 | | 2 1 | 2 5 | 62 | | 0.900886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022975 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045607 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038987 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036619 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8693 % Double Excitation Contribution (+/-): 1.4739 % / 4.6568 % ||T1||/||T2|| : 3.9130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.881499 | | 2 1 | 2 4 | 47 | | -0.374436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.069196 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.084359 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.099791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193772 Printed all double excitations greater than 0.049521 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= 0.549461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139679 3.800855 2 0.414350 11.275024 3 0.549517 14.953129 Converged root to diff. -0.000057 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.980906615648095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3935 % Double Excitation Contribution (+/-): 0.0841 % / 0.5223 % ||T1||/||T2|| : 12.8020 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 | | 0.904954 | | 2 1 | 2 5 | 62 | | 0.412237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026910 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.020020 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7173 % Double Excitation Contribution (+/-): 0.1473 % / 1.1354 % ||T1||/||T2|| : 8.7726 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 | | -0.404017 | | 2 1 | 2 5 | 62 | | 0.900871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022969 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045608 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038990 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036619 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.035840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9316 % Double Excitation Contribution (+/-): 1.4585 % / 4.6099 % ||T1||/||T2|| : 3.9343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.881782 | | 2 1 | 2 4 | 47 | | -0.374569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.068452 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.083687 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.098780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193837 Printed all double excitations greater than 0.049268 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= 0.414350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139887 3.806508 2 0.414721 11.285122 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= 0.414721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139886 3.806498 2 0.414720 11.285106 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.115703983636834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3983 % Double Excitation Contribution (+/-): 0.0834 % / 0.5183 % ||T1||/||T2|| : 12.8525 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 | | 0.904811 | | 2 1 | 2 5 | 62 | | 0.412586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026805 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019985 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7316 % Double Excitation Contribution (+/-): 0.1446 % / 1.1237 % ||T1||/||T2|| : 8.8227 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 | | -0.404647 | | 2 1 | 2 5 | 62 | | 0.900655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022572 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045486 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038970 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036594 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.035304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022525 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140245 3.816258 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140245 3.816250 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.390179401118431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4068 % Double Excitation Contribution (+/-): 0.0821 % / 0.5111 % ||T1||/||T2|| : 12.9454 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 | | 0.904577 | | 2 1 | 2 5 | 62 | | 0.413166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026600 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019926 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015404 ******************************************************************************* -------------------------- 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= 0.580603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2420469858 6.5864335267 2 0.4262052871 11.5976358200 3 0.5680265844 15.4567896298 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.288377032249016 @@ 3 2 -124.104218730906652 @@ 3 3 -123.962397433612864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1548 % Double Excitation Contribution : 5.8452 % ||T1||/||T2|| : 4.0135 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 | | 0.931273 | | 3 1 | 2 5 | 62 | | 0.242316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094281 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107612 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050754 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063337 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194067 Printed all double excitations greater than 0.048354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7561 % Double Excitation Contribution : 10.2439 % ||T1||/||T2|| : 2.9601 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 | | -0.235222 | | 3 1 | 2 5 | 62 | | 0.905776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087114 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.236453 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064411 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075281 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.189479 Printed all double excitations greater than 0.064012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2295 % Double Excitation Contribution : 27.7705 % ||T1||/||T2|| : 1.6127 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 | | -0.312539 | | 3 1 | 1 4 | 46 | | -0.725810 | | 3 1 | 2 4 | 47 | | -0.271216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.314911 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.147493 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.209768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.169976 Printed all double excitations greater than 0.105395 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= 0.568027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242083 6.587427 2 0.426241 11.598615 3 0.568115 15.459202 Converged root to diff. -0.000089 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.962308791506572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1583 % Double Excitation Contribution : 5.8417 % ||T1||/||T2|| : 4.0148 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 | | 0.931276 | | 3 1 | 2 5 | 62 | | 0.242363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094227 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107595 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050747 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063332 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194070 Printed all double excitations greater than 0.048339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7622 % Double Excitation Contribution : 10.2378 % ||T1||/||T2|| : 2.9610 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 | | -0.235294 | | 3 1 | 2 5 | 62 | | 0.905792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087051 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.236400 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064408 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075272 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.189486 Printed all double excitations greater than 0.063993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3408 % Double Excitation Contribution : 27.6592 % ||T1||/||T2|| : 1.6172 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 | | -0.313005 | | 3 1 | 1 4 | 46 | | -0.726331 | | 3 1 | 2 4 | 47 | | -0.271362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.314238 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.146929 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.209360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.170107 Printed all double excitations greater than 0.105184 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= 0.426241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242468 6.597894 2 0.426620 11.608907 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= 0.426620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242467 6.597871 2 0.426619 11.608885 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.103805339332268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1987 % Double Excitation Contribution : 5.8013 % ||T1||/||T2|| : 4.0296 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 | | 0.931329 | | 3 1 | 2 5 | 62 | | 0.242911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093775 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107405 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050680 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063245 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8604 % Double Excitation Contribution : 10.1396 % ||T1||/||T2|| : 2.9770 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 | | -0.236091 | | 3 1 | 2 5 | 62 | | 0.906119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086462 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.235290 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.063929 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075182 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.189589 Printed all double excitations greater than 0.063685 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242904 6.609759 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242903 6.609736 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.287520692697001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2445 % Double Excitation Contribution : 5.7555 % ||T1||/||T2|| : 4.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.931405 | | 3 1 | 2 5 | 62 | | 0.243471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093253 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107195 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050547 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063157 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194159 Printed all double excitations greater than 0.047981 ******************************************************************************* -------------------------- 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= 0.558021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1396670101 3.8005326738 2 0.4143341777 11.2746065004 3 0.5494607761 14.9515882856 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.390757007901527 @@ 3 2 -124.116089840332037 @@ 3 3 -123.980963241964119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3934 % Double Excitation Contribution (+/-): 0.0842 % / 0.5225 % ||T1||/||T2|| : 12.8002 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 | | 0.904962 | | 3 1 | 2 5 | 62 | | 0.412218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026912 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.020023 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7172 % Double Excitation Contribution (+/-): 0.1473 % / 1.1355 % ||T1||/||T2|| : 8.7723 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 | | -0.403983 | | 3 1 | 2 5 | 62 | | 0.900886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.035841 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045607 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038987 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036619 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.022975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8693 % Double Excitation Contribution (+/-): 1.4739 % / 4.6568 % ||T1||/||T2|| : 3.9130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.881499 | | 3 1 | 2 4 | 47 | | -0.374436 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.084359 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.069196 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.099791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193772 Printed all double excitations greater than 0.049521 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= 0.549461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139679 3.800855 2 0.414350 11.275024 3 0.549517 14.953129 Converged root to diff. -0.000057 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.980906615648095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3935 % Double Excitation Contribution (+/-): 0.0841 % / 0.5223 % ||T1||/||T2|| : 12.8020 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 | | 0.904954 | | 3 1 | 2 5 | 62 | | 0.412237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026910 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.020020 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7173 % Double Excitation Contribution (+/-): 0.1473 % / 1.1354 % ||T1||/||T2|| : 8.7726 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 | | -0.404017 | | 3 1 | 2 5 | 62 | | 0.900871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.035840 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045608 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038990 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036619 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.022969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9316 % Double Excitation Contribution (+/-): 1.4585 % / 4.6099 % ||T1||/||T2|| : 3.9343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.881782 | | 3 1 | 2 4 | 47 | | -0.374569 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.083687 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.068452 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.098780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193837 Printed all double excitations greater than 0.049268 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= 0.414350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139887 3.806508 2 0.414721 11.285122 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= 0.414721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139886 3.806498 2 0.414720 11.285106 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.115703983636848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3983 % Double Excitation Contribution (+/-): 0.0834 % / 0.5183 % ||T1||/||T2|| : 12.8525 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 | | 0.904811 | | 3 1 | 2 5 | 62 | | 0.412586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026805 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019985 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7316 % Double Excitation Contribution (+/-): 0.1446 % / 1.1237 % ||T1||/||T2|| : 8.8227 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 | | -0.404647 | | 3 1 | 2 5 | 62 | | 0.900655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.035304 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045486 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038970 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036594 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.022572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022525 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140245 3.816258 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140245 3.816250 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.390179401118417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4068 % Double Excitation Contribution (+/-): 0.0821 % / 0.5111 % ||T1||/||T2|| : 12.9454 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 | | 0.904577 | | 3 1 | 2 5 | 62 | | 0.413166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026600 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019926 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015404 ******************************************************************************* -------------------------- 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= 0.491917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4123854726 11.2215795363 2 0.4700157764 12.7897798762 3 0.4800942452 13.0640289623 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.118038545464998 @@ 4 2 -124.060408241625879 @@ 4 3 -124.050329772852180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8204 % Double Excitation Contribution : 81.1796 % ||T1||/||T2|| : 0.4815 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 | | 0.220853 | | 2 3 | 2 1 | 47 | | 0.087470 | | 3 2 | 1 1 | 31 | | 0.220853 | | 3 2 | 2 1 | 32 | | 0.087470 | | 4 1 | 1 5 | 25 | | 0.267047 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.737298 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.338740 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.338740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.086765 Printed all double excitations greater than 0.180199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7972 % Double Excitation Contribution : 9.2028 % ||T1||/||T2|| : 3.1411 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 | | -0.623282 | | 2 3 | 2 1 | 47 | | -0.242997 | | 3 2 | 1 1 | 31 | | 0.623282 | | 3 2 | 2 1 | 32 | | 0.242997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.073301 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.073301 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.073301 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6699 % Double Excitation Contribution : 20.3301 % ||T1||/||T2|| : 1.9796 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 | | 0.577576 | | 2 3 | 2 1 | 47 | | 0.224321 | | 3 2 | 1 1 | 31 | | 0.577576 | | 3 2 | 2 1 | 32 | | 0.224321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.285802 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.125884 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.125884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.178516 Printed all double excitations greater than 0.090178 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= 0.480094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412507 11.224897 2 0.470044 12.790560 3 0.480133 13.065075 Converged root to diff. -0.000038 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.050291327534495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8553 % Double Excitation Contribution : 81.1447 % ||T1||/||T2|| : 0.4820 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 | | 0.221137 | | 2 3 | 2 1 | 47 | | 0.087579 | | 3 2 | 1 1 | 31 | | 0.221137 | | 3 2 | 2 1 | 32 | | 0.087579 | | 4 1 | 1 5 | 25 | | 0.267154 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.737103 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.338704 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.338704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.086845 Printed all double excitations greater than 0.180161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8143 % Double Excitation Contribution : 9.1857 % ||T1||/||T2|| : 3.1443 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 | | -0.623346 | | 2 3 | 2 1 | 47 | | -0.243005 | | 3 2 | 1 1 | 31 | | 0.623346 | | 3 2 | 2 1 | 32 | | 0.243005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.073177 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.073177 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.073177 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190593 Printed all double excitations greater than 0.060616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6592 % Double Excitation Contribution : 20.3408 % ||T1||/||T2|| : 1.9789 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 | | 0.577519 | | 2 3 | 2 1 | 47 | | 0.224290 | | 3 2 | 1 1 | 31 | | 0.577519 | | 3 2 | 2 1 | 32 | | 0.224290 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.286153 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.126062 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.126062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.178504 Printed all double excitations greater than 0.090201 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= 0.470044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412610 11.227697 2 0.470070 12.791252 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.060354145803117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8730 % Double Excitation Contribution : 81.1270 % ||T1||/||T2|| : 0.4823 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 | | 0.221238 | | 2 3 | 2 1 | 47 | | 0.087612 | | 3 2 | 1 1 | 31 | | 0.221238 | | 3 2 | 2 1 | 32 | | 0.087612 | | 4 1 | 1 5 | 25 | | 0.267293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.736999 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.338704 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.338704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.086886 Printed all double excitations greater than 0.180141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8300 % Double Excitation Contribution : 9.1700 % ||T1||/||T2|| : 3.1472 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 | | -0.623406 | | 2 3 | 2 1 | 47 | | -0.243007 | | 3 2 | 1 1 | 31 | | 0.623406 | | 3 2 | 2 1 | 32 | | 0.243007 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.073072 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.073072 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.073072 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190610 Printed all double excitations greater than 0.060564 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413182 11.243267 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413177 11.243118 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.117247017253675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0566 % Double Excitation Contribution : 80.9434 % ||T1||/||T2|| : 0.4852 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 | | 0.222734 | | 2 3 | 2 1 | 47 | | 0.088194 | | 3 2 | 1 1 | 31 | | 0.222734 | | 3 2 | 2 1 | 32 | | 0.088194 | | 4 1 | 1 5 | 25 | | 0.267827 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.735962 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.338508 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.338508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.087308 Printed all double excitations greater than 0.179937 ******************************************************************************* -------------------------- 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= 0.489593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4007048855 10.9037345928 2 0.4568923641 12.4326736628 3 0.4772860691 12.9876146036 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.129719132571196 @@ 4 2 -124.073531653896808 @@ 4 3 -124.053137948948205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7928 % Double Excitation Contribution (+/-): 1.3002 % / 70.9071 % ||T1||/||T2|| : 0.6204 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 | | 0.345396 | | 2 3 | 2 1 | 47 | | 0.134503 | | 3 2 | 1 1 | 31 | | -0.345396 | | 3 2 | 2 1 | 32 | | -0.134503 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.678546 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.323927 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.323927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.105438 Printed all double excitations greater than 0.169950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1402 % Double Excitation Contribution (+/-): 0.6583 % / 2.2015 % ||T1||/||T2|| : 5.8282 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 | | 0.639303 | | 2 3 | 2 1 | 47 | | 0.252275 | | 3 2 | 1 1 | 31 | | 0.639303 | | 3 2 | 2 1 | 32 | | 0.252275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.036253 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.036253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0362 % Double Excitation Contribution (+/-): 0.6791 % / 5.2847 % ||T1||/||T2|| : 3.9709 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 | | 0.634223 | | 2 3 | 2 1 | 47 | | 0.246247 | | 3 2 | 1 1 | 31 | | -0.634223 | | 3 2 | 2 1 | 32 | | -0.246247 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.133928 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.062173 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.062173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.193944 Printed all double excitations greater than 0.048842 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= 0.477286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400854 10.907793 2 0.456914 12.433250 3 0.477325 12.988668 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.053099222732584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8700 % Double Excitation Contribution (+/-): 1.2974 % / 70.8326 % ||T1||/||T2|| : 0.6216 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 | | 0.345872 | | 2 3 | 2 1 | 47 | | 0.134696 | | 3 2 | 1 1 | 31 | | -0.345872 | | 3 2 | 2 1 | 32 | | -0.134696 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.678170 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.323793 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.323793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.105584 Printed all double excitations greater than 0.169859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1451 % Double Excitation Contribution (+/-): 0.6573 % / 2.1975 % ||T1||/||T2|| : 5.8334 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 | | 0.639324 | | 2 3 | 2 1 | 47 | | 0.252277 | | 3 2 | 1 1 | 31 | | 0.639324 | | 3 2 | 2 1 | 32 | | 0.252277 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.036191 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.036191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0336 % Double Excitation Contribution (+/-): 0.6779 % / 5.2885 % ||T1||/||T2|| : 3.9700 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 | | 0.634222 | | 2 3 | 2 1 | 47 | | 0.246229 | | 3 2 | 1 1 | 31 | | -0.634222 | | 3 2 | 2 1 | 32 | | -0.246229 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.134166 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.062288 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.062288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.193942 Printed all double excitations greater than 0.048852 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= 0.456914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401098 10.914428 2 0.456941 12.434003 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.073482794555190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.9938 % Double Excitation Contribution (+/-): 1.2913 % / 70.7149 % ||T1||/||T2|| : 0.6235 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 | | 0.346639 | | 2 3 | 2 1 | 47 | | 0.134998 | | 3 2 | 1 1 | 31 | | -0.346639 | | 3 2 | 2 1 | 32 | | -0.134998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.677578 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.323585 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.323585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.105818 Printed all double excitations greater than 0.169713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1554 % Double Excitation Contribution (+/-): 0.6554 % / 2.1891 % ||T1||/||T2|| : 5.8442 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 | | 0.639366 | | 2 3 | 2 1 | 47 | | 0.252267 | | 3 2 | 1 1 | 31 | | 0.639366 | | 3 2 | 2 1 | 32 | | 0.252267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.036069 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.036069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.033732 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401748 10.932111 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401743 10.931977 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.128681250347142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.3359 % Double Excitation Contribution (+/-): 1.2770 % / 70.3871 % ||T1||/||T2|| : 0.6288 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 | | 0.348746 | | 2 3 | 2 1 | 47 | | 0.135834 | | 3 2 | 1 1 | 31 | | -0.348746 | | 3 2 | 2 1 | 32 | | -0.135834 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.675920 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.322990 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.322990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.106463 Printed all double excitations greater than 0.169309 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1555249935 Total MP2 energy: -124.5060419061 Total CC2 energy: -124.5109820237 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3509476 | 9.54977 | 77024.098 | 97.29 | | ^1A1 | 2 | 0.4118722 | 11.20761 | 90395.509 | 97.53 | | ^1A1 | 3 | 0.4692852 | 12.76990 | 102996.186 | 94.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3120755 | 8.49201 | 68492.659 | 99.43 | | ^3A1 | 2 | 0.3586645 | 9.75976 | 78717.751 | 99.66 | | ^3A1 | 3 | 0.4409179 | 11.99799 | 96770.299 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2449804 | 6.66625 | 53766.974 | 97.19 | | ^1B1 | 2 | 0.4334589 | 11.79502 | 95133.240 | 96.86 | | ^1B1 | 3 | 0.5718201 | 15.56002 | 125500.014 | 93.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1341284 | 3.64982 | 29437.774 | 99.70 | | ^3B1 | 2 | 0.4147804 | 11.28675 | 91033.782 | 99.48 | | ^3B1 | 3 | 0.5485977 | 14.92810 | 120403.284 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2449804 | 6.66625 | 53766.974 | 97.19 | | ^1B2 | 2 | 0.4334589 | 11.79502 | 95133.240 | 96.86 | | ^1B2 | 3 | 0.5718201 | 15.56002 | 125500.014 | 93.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1341284 | 3.64982 | 29437.774 | 99.70 | | ^3B2 | 2 | 0.4147804 | 11.28675 | 91033.782 | 99.48 | | ^3B2 | 3 | 0.5485977 | 14.92810 | 120403.284 | 97.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4686789 | 12.75340 | 102863.126 | 94.28 | | ^1A2 | 2 | 0.4692846 | 12.76988 | 102996.069 | 93.70 | | ^1A2 | 3 | 0.6268964 | 17.05872 | 137587.855 | 93.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4554727 | 12.39404 | 99964.710 | 98.20 | | ^3A2 | 2 | 0.4678824 | 12.73173 | 102688.312 | 97.96 | | ^3A2 | 3 | 0.6123159 | 16.66196 | 134387.804 | 99.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1600344072 2 ^1A1 -124.0991097748 3 ^1A1 -124.0416968655 1 ^3A1 -124.1989065029 2 ^3A1 -124.1523175552 3 ^3A1 -124.0700640968 1 ^1B1 -124.2660016625 2 ^1B1 -124.0775230846 3 ^1B1 -123.9391618799 1 ^3B1 -124.3768536564 2 ^3B1 -124.0962015917 3 ^3B1 -123.9623842913 1 ^1B2 -124.2660016625 2 ^1B2 -124.0775230846 3 ^1B2 -123.9391618799 1 ^3B2 -124.3768536564 2 ^3B2 -124.0962015917 3 ^3B2 -123.9623842913 1 ^1A2 -124.0423031325 2 ^1A2 -124.0416974004 3 ^1A2 -123.8840856237 1 ^3A2 -124.0555092881 2 ^3A2 -124.0430996419 3 ^3A2 -123.8986661285 Total SCF energy: -124.1555249935 Total RSTAR energy: -124.5109820237 Total CCSD energy: -124.5183643799 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3534742 | 9.61852 | 77578.612 | 95.42 | | ^1A1 | 2 | 0.4069644 | 11.07407 | 89318.370 | 91.95 | | ^1A1 | 3 | 0.4396943 | 11.96469 | 96501.741 | 44.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3171635 | 8.63046 | 69609.352 | 99.03 | | ^3A1 | 2 | 0.3648867 | 9.92907 | 80083.366 | 99.30 | | ^3A1 | 3 | 0.4437803 | 12.07588 | 97398.523 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2449577 | 6.66564 | 53762.010 | 94.91 | | ^1B1 | 2 | 0.4302987 | 11.70902 | 94439.637 | 91.53 | | ^1B1 | 3 | 0.5806030 | 15.79901 | 127427.626 | 88.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1398286 | 3.80493 | 30688.825 | 99.50 | | ^3B1 | 2 | 0.4180448 | 11.37558 | 91750.221 | 98.96 | | ^3B1 | 3 | 0.5580209 | 15.18452 | 122471.438 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2449577 | 6.66564 | 53762.010 | 94.91 | | ^1B2 | 2 | 0.4302987 | 11.70902 | 94439.637 | 91.53 | | ^1B2 | 3 | 0.5806030 | 15.79901 | 127427.626 | 88.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1398286 | 3.80493 | 30688.825 | 99.50 | | ^3B2 | 2 | 0.4180448 | 11.37558 | 91750.221 | 98.96 | | ^3B2 | 3 | 0.5580209 | 15.18452 | 122471.438 | 97.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4396950 | 11.96471 | 96501.906 | 34.50 | | ^1A2 | 2 | 0.4752121 | 12.93118 | 104296.989 | 93.91 | | ^1A2 | 3 | 0.4919174 | 13.38575 | 107963.396 | 68.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4338154 | 11.80472 | 95211.464 | 56.66 | | ^3A2 | 2 | 0.4603272 | 12.52614 | 101030.148 | 98.12 | | ^3A2 | 3 | 0.4895931 | 13.32251 | 107453.257 | 88.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1648902127 2 ^1A1 -124.1113999395 3 ^1A1 -124.0786700926 1 ^3A1 -124.2012008319 2 ^3A1 -124.1534777108 3 ^3A1 -124.0745840528 1 ^1B1 -124.2734066362 2 ^1B1 -124.0880657266 3 ^1B1 -123.9377613920 1 ^3B1 -124.3785358030 2 ^3B1 -124.1003196088 3 ^3B1 -123.9603434460 1 ^1B2 -124.2734066362 2 ^1B2 -124.0880657266 3 ^1B2 -123.9377613920 1 ^3B2 -124.3785358030 2 ^3B2 -124.1003196088 3 ^3B2 -123.9603434460 1 ^1A2 -124.0786693397 2 ^1A2 -124.0431523256 3 ^1A2 -124.0264469473 1 ^3A2 -124.0845490280 2 ^3A2 -124.0580371520 3 ^3A2 -124.0287713128 Total SCF energy: -124.1555249935 Total RSTAR energy: -124.5183643799 Total CC3 energy: -124.5304240180 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3471563 | 9.44660 | 76192.005 | 94.41 | | ^1A1 | 2 | 0.4025304 | 10.95341 | 88345.201 | 88.94 | | ^1A1 | 3 | 0.4131779 | 11.24314 | 90682.077 | 26.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3116832 | 8.48133 | 68406.549 | 98.79 | | ^3A1 | 2 | 0.3632802 | 9.88536 | 79730.787 | 99.17 | | ^3A1 | 3 | 0.4418957 | 12.02459 | 96984.897 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2429033 | 6.60974 | 53311.117 | 94.24 | | ^1B1 | 2 | 0.4266187 | 11.60888 | 93631.976 | 89.86 | | ^1B1 | 3 | 0.5681152 | 15.45920 | 124686.879 | 72.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1402446 | 3.81625 | 30780.135 | 99.41 | | ^3B1 | 2 | 0.4147200 | 11.28511 | 91020.526 | 98.73 | | ^3B1 | 3 | 0.5495174 | 14.95313 | 120605.128 | 93.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2429033 | 6.60974 | 53311.117 | 94.24 | | ^1B2 | 2 | 0.4266187 | 11.60888 | 93631.976 | 89.86 | | ^1B2 | 3 | 0.5681152 | 15.45920 | 124686.879 | 72.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1402446 | 3.81625 | 30780.135 | 99.41 | | ^3B2 | 2 | 0.4147200 | 11.28511 | 91020.526 | 98.73 | | ^3B2 | 3 | 0.5495174 | 14.95313 | 120605.128 | 93.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4131770 | 11.24312 | 90681.869 | 19.06 | | ^1A2 | 2 | 0.4700699 | 12.79125 | 103168.411 | 90.83 | | ^1A2 | 3 | 0.4801327 | 13.06508 | 105376.944 | 79.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4017428 | 10.93198 | 88172.345 | 28.34 | | ^3A2 | 2 | 0.4569412 | 12.43400 | 100287.006 | 97.16 | | ^3A2 | 3 | 0.4773248 | 12.98867 | 104760.683 | 94.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1832676951 2 ^1A1 -124.1278936593 3 ^1A1 -124.1172460712 1 ^3A1 -124.2187408438 2 ^3A1 -124.1671438190 3 ^3A1 -124.0885283083 1 ^1B1 -124.2875206927 2 ^1B1 -124.1038053393 3 ^1B1 -123.9623087915 1 ^3B1 -124.3901794011 2 ^3B1 -124.1157039836 3 ^3B1 -123.9809066156 1 ^1B2 -124.2875206927 2 ^1B2 -124.1038053393 3 ^1B2 -123.9623087915 1 ^3B2 -124.3901794011 2 ^3B2 -124.1157039836 3 ^3B2 -123.9809066156 1 ^1A2 -124.1172470173 2 ^1A2 -124.0603541458 3 ^1A2 -124.0502913275 1 ^3A2 -124.1286812503 2 ^3A2 -124.0734827946 3 ^3A2 -124.0530992227 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 28146.857 2823.338 Date and time (Linux) : Wed Oct 9 16:29:05 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 49 minutes 8 seconds Total wall time used in DALTON: 47 minutes 4 seconds Date and time (Linux) : Wed Oct 9 16:29:05 2019 Host name : nazare087.cluster