************************************************************************ *************** 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 16:27:10 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 3.000 ******************************************************************* *********** 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 1.10064771 Isotope 1 5 : 0.00000000 0.00000000 -1.89935229 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 -1.8993522931 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.566650 0.000000 1.000000 0.000000 IC 17.566650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28769.23 MHz ( 0.959638 cm-1) @ Nuclear repulsion energy : 15.000000000000 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 0.40906790 1.03974682 3.46822206 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 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.19 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 -26.383522 -7.697255 -1.662777 -0.796894 -0.423548 -0.221104 Huckel EWMO eigenvalues for symmetry : 2 -0.749109 -0.290791 Huckel EWMO eigenvalues for symmetry : 3 -0.749109 -0.290791 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:27:10 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.982109928 1.51D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.990670 @ MULPOP B 0.63; F -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.077058209 6.35D-01 -9.49D-02 5 1 1 0 Virial theorem: -V/T = 2.011489 @ MULPOP B 0.34; F -0.34; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.093013470 1.72D-01 -1.60D-02 5 1 1 0 Virial theorem: -V/T = 2.001607 @ MULPOP B 0.40; F -0.40; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.095390646 5.06D-02 -2.38D-03 5 1 1 0 Virial theorem: -V/T = 2.003500 @ MULPOP B 0.38; F -0.38; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.095881983 2.03D-02 -4.91D-04 5 1 1 0 Virial theorem: -V/T = 2.003417 @ MULPOP B 0.38; F -0.38; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.095981846 3.79D-03 -9.99D-05 5 1 1 0 Virial theorem: -V/T = 2.003403 @ MULPOP B 0.38; F -0.38; ----------------------------------------------------------------------------- @ 7 -124.095984566 4.90D-04 -2.72D-06 5 1 1 0 Virial theorem: -V/T = 2.003421 @ MULPOP B 0.38; F -0.38; ----------------------------------------------------------------------------- @ 8 -124.095984608 6.14D-05 -4.24D-08 5 1 1 0 Virial theorem: -V/T = 2.003418 @ MULPOP B 0.38; F -0.38; ----------------------------------------------------------------------------- @ 9 -124.095984609 7.62D-06 -4.68D-10 5 1 1 0 Virial theorem: -V/T = 2.003419 @ MULPOP B 0.38; F -0.38; ----------------------------------------------------------------------------- @ 10 -124.095984609 9.08D-07 -3.64D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.095984608888 9.08D-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 -26.29381277 -7.78082512 -1.55359823 -0.72123319 -0.44602705 0.16069435 0.19261028 0.38994954 0.52879730 0.64595459 0.78354557 1.00618295 1.14948232 1.61255629 1.81851044 1.94391016 1.99494487 2.41667179 2.48093515 2.68602998 3.11641800 3.65856756 4.07881750 5.03624062 5.68349600 2 B1 -0.63494872 0.04755741 0.28929516 0.61142332 1.02074031 1.14804741 1.80879834 1.88187116 2.09329758 2.41453517 2.97632469 4.08658512 7.40586354 7.51858027 9.09380529 9.18255041 3 B2 -0.63494872 0.04755741 0.28929516 0.61142332 1.02074031 1.14804741 1.80879834 1.88187116 2.09329758 2.41453517 2.97632469 4.08658512 7.40586354 7.51858027 9.09380529 9.18255041 4 A2 0.52879730 1.81851044 1.99494487 2.41667179 7.42241864 8.90268823 E(LUMO) : 0.04755741 au (symmetry 2) - E(HOMO) : -0.44602705 au (symmetry 1) ------------------------------------------ gap : 0.49358445 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.384 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.095984608888 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -139.095984608888 @ Final gradient norm: 0.000000907611 Date and time (Linux) : Wed Oct 9 16:27:10 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0002 0.9981 -0.0090 0.0117 -0.0060 -0.0023 0.0003 2 B :s 0.0006 -0.0082 0.0938 -0.4906 -0.8407 -0.1741 -0.4111 3 B :s 0.0000 0.0026 -0.0040 -0.0143 -0.0082 0.2196 -1.0820 4 B :s -0.0000 -0.0015 -0.0175 0.1583 -0.0647 -1.1976 4.6347 5 B :pz -0.0005 0.0103 0.1066 -0.2583 0.4700 -0.6226 0.0278 6 B :pz 0.0017 -0.0087 -0.0326 0.0641 -0.0297 0.6247 0.2892 7 B :pz 0.0005 -0.0032 -0.0301 0.1065 -0.0863 -0.9850 -0.3964 8 B :dxx 0.0000 0.0005 -0.0038 0.0044 -0.0064 0.0247 -0.1515 9 B :dyy 0.0000 0.0005 -0.0038 0.0044 -0.0064 0.0247 -0.1515 10 B :dzz -0.0000 0.0008 0.0098 -0.0219 0.0134 0.0371 -0.1366 11 B :dxx -0.0000 0.0015 -0.0057 -0.0039 -0.0036 0.1522 -0.8099 12 B :dyy -0.0000 0.0015 -0.0057 -0.0039 -0.0036 0.1522 -0.8099 13 B :dzz 0.0005 0.0007 0.0041 -0.0140 0.0145 0.1723 -0.8435 14 B :fxxz -0.0001 0.0001 -0.0006 0.0006 -0.0013 -0.0476 -0.0204 15 B :fyyz -0.0001 0.0001 -0.0006 0.0006 -0.0013 -0.0476 -0.0204 16 B :fzzz -0.0001 0.0000 0.0043 -0.0070 0.0013 -0.0461 -0.0173 17 F :s 0.9948 0.0001 -0.0067 0.0024 0.0008 0.0075 -0.0019 18 F :s -0.0179 0.0011 0.9405 0.1828 0.0581 0.2575 -0.0183 19 F :s 0.0064 -0.0004 0.0028 -0.0023 -0.0013 -0.0925 0.0082 20 F :s -0.0008 0.0026 -0.0082 0.0825 0.0244 0.8226 0.0043 21 F :pz -0.0015 -0.0007 -0.0402 0.7792 -0.3613 -0.1895 -0.1290 22 F :pz 0.0003 -0.0002 -0.0149 0.0003 0.0034 -0.0213 0.0657 23 F :pz 0.0013 -0.0010 0.0072 -0.0061 -0.0305 -0.0676 -0.0989 27 F :dxx 0.0027 -0.0002 0.0019 -0.0001 -0.0021 -0.0745 0.0113 28 F :dyy 0.0027 -0.0002 0.0019 -0.0001 -0.0021 -0.0745 0.0113 29 F :dzz 0.0026 -0.0003 0.0063 -0.0142 0.0028 -0.0643 -0.0076 Orbital 8 9 10 11 12 13 14 1 B :s -0.0135 0.0000 -0.2386 0.4310 0.1483 -0.0604 0.0974 2 B :s -0.3386 0.0000 -1.2694 2.5740 0.4778 -0.2508 0.4130 3 B :s -0.2345 -0.0000 0.0533 -1.5018 0.1971 -0.0709 0.8050 4 B :s 1.1053 -0.0000 0.1729 3.3152 -1.2685 -0.2857 -1.1626 5 B :pz -0.6044 -0.0000 -0.4439 -0.1489 -0.1622 -3.2589 -3.9066 6 B :pz -1.2119 0.0000 -0.8933 -0.7260 0.1551 4.4409 8.0074 7 B :pz 1.3751 0.0000 0.0263 -0.0354 -0.4734 0.0523 1.2333 8 B :dxx -0.0331 0.0237 -0.0012 -0.2064 -0.0021 0.0195 0.0931 9 B :dyy -0.0331 -0.0237 -0.0012 -0.2064 -0.0021 0.0195 0.0931 10 B :dzz -0.0230 0.0000 0.0210 -0.2029 0.0975 -0.0955 0.1370 11 B :dxx -0.2643 -0.5118 0.3997 -1.2601 0.3569 -0.0112 0.3068 12 B :dyy -0.2643 0.5118 0.3997 -1.2601 0.3569 -0.0112 0.3068 13 B :dzz 0.1138 0.0000 -0.8715 -1.7966 -0.2517 -0.1601 1.6488 14 B :fxxz 0.0637 -0.0057 0.0333 0.0287 0.0004 -0.3045 -0.2962 15 B :fyyz 0.0637 0.0057 0.0333 0.0287 0.0004 -0.3045 -0.2962 16 B :fzzz 0.1038 -0.0000 -0.0292 -0.0102 0.0527 -0.3822 -0.4030 17 F :s 0.0132 0.0000 -0.0632 -0.0395 0.0287 -0.0527 0.1966 18 F :s 0.1389 0.0000 0.0705 -0.0281 -0.0145 -0.4544 0.9105 19 F :s 0.1055 -0.0000 0.0534 -0.0155 -0.2894 -0.6580 0.8800 20 F :s -0.8656 -0.0000 1.4494 1.2594 1.6186 3.6599 -7.7468 21 F :pz -0.4623 -0.0000 -0.0998 0.0082 -0.2913 -0.0638 0.0591 22 F :pz 0.0616 0.0000 0.2232 0.1003 -1.1114 0.2629 -0.6869 23 F :pz -0.0148 0.0000 -1.2298 -0.8026 1.3820 -0.6648 2.6652 24 F :dxx 0.0092 -0.0013 0.0161 0.0038 -0.0323 -0.0517 0.0554 25 F :dyy 0.0092 0.0013 0.0161 0.0038 -0.0323 -0.0517 0.0554 26 F :dzz 0.0083 -0.0000 0.0027 0.0001 -0.0241 -0.0636 0.0639 27 F :dxx 0.0935 -0.0077 0.0076 -0.0378 -0.2053 -0.4841 0.6754 28 F :dyy 0.0935 0.0077 0.0076 -0.0378 -0.2053 -0.4841 0.6754 29 F :dzz 0.0463 0.0000 0.0494 0.0070 -0.2085 -0.5140 0.7656 30 F :fxxz -0.0059 0.0003 -0.0148 -0.0039 0.0729 -0.0149 0.0379 31 F :fyyz -0.0059 -0.0003 -0.0148 -0.0039 0.0729 -0.0149 0.0379 32 F :fzzz -0.0032 0.0000 -0.0159 -0.0062 0.0751 -0.0184 0.0377 Orbital 15 8 B :dxx 0.0428 9 B :dyy -0.0428 11 B :dxx -0.0485 12 B :dyy 0.0485 14 B :fxxz 0.4461 15 B :fyyz -0.4461 27 F :dxx 0.1703 28 F :dyy -0.1703 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1359 -0.7934 0.2435 -0.1298 0.1282 -4.6336 -0.0305 2 B :px 0.0222 0.2511 1.7909 0.1540 -0.3408 6.9906 -0.2266 3 B :px 0.0098 -0.4408 -1.4219 -0.0974 -0.3758 0.6175 0.0514 4 B :dxz -0.0158 -0.0016 0.0121 0.0480 -0.0333 -0.0145 0.6207 5 B :dxz -0.0290 0.0141 -0.0121 -1.1401 -0.5685 0.0848 -0.4106 6 B :fxxx 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720 7 B :fxyy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720 8 B :fxzz -0.0101 -0.0162 -0.1193 -0.0171 -0.0360 -0.5001 0.4207 9 F :px -0.9317 0.2535 -0.0195 0.2606 -0.2329 -0.0474 -0.2802 10 F :px 0.0009 -0.0536 -0.0405 0.1268 -1.3801 -0.0142 0.1045 11 F :px -0.0334 0.1014 0.0436 0.1653 1.8333 -0.0856 0.1816 13 F :dxz 0.0149 0.0067 -0.0130 -0.0089 0.0379 -0.0143 -0.3713 14 F :fxxx -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102 15 F :fxyy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102 16 F :fxzz -0.0018 0.0038 0.0045 -0.0087 0.0948 0.0011 -0.0052 Orbital 8 9 10 11 1 B :px 0.0000 0.1233 -0.3386 -0.4110 2 B :px 0.0000 0.0478 5.5183 0.3201 3 B :px 0.0000 -0.1563 -0.6181 0.2272 4 B :dxz -0.0000 1.0130 -0.0226 0.2249 5 B :dxz 0.0000 -0.7272 0.1082 0.4142 6 B :fxxx -0.2041 0.0630 -0.8692 -0.0709 7 B :fxyy 0.6123 0.0630 -0.8692 -0.0709 8 B :fxzz -0.0000 -0.4175 -0.7501 0.5413 9 F :px -0.0000 -0.0355 0.0276 -0.1940 10 F :px 0.0000 0.1127 -0.0174 0.3902 11 F :px -0.0000 0.3826 -0.1609 -0.6180 12 F :dxz -0.0000 0.0137 0.0025 0.0021 13 F :dxz -0.0000 0.0606 0.0613 1.1001 14 F :fxxx -0.0007 -0.0135 0.0012 -0.0290 15 F :fxyy 0.0022 -0.0135 0.0012 -0.0290 16 F :fxzz -0.0000 0.0012 -0.0002 -0.0157 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1359 -0.7934 0.2435 -0.1298 0.1282 -4.6336 -0.0305 2 B :py 0.0222 0.2511 1.7909 0.1540 -0.3408 6.9906 -0.2266 3 B :py 0.0098 -0.4408 -1.4219 -0.0974 -0.3758 0.6175 0.0514 4 B :dyz -0.0158 -0.0016 0.0121 0.0480 -0.0333 -0.0145 0.6207 5 B :dyz -0.0290 0.0141 -0.0121 -1.1401 -0.5685 0.0848 -0.4106 6 B :fxxy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720 7 B :fyyy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720 8 B :fyzz -0.0101 -0.0162 -0.1193 -0.0171 -0.0360 -0.5001 0.4207 9 F :py -0.9317 0.2535 -0.0195 0.2606 -0.2329 -0.0474 -0.2802 10 F :py 0.0009 -0.0536 -0.0405 0.1268 -1.3801 -0.0142 0.1045 11 F :py -0.0334 0.1014 0.0436 0.1653 1.8333 -0.0856 0.1816 13 F :dyz 0.0149 0.0067 -0.0130 -0.0089 0.0379 -0.0143 -0.3713 14 F :fxxy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102 15 F :fyyy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102 16 F :fyzz -0.0018 0.0038 0.0045 -0.0087 0.0948 0.0011 -0.0052 Orbital 8 9 10 11 1 B :py 0.0000 0.1233 -0.3386 -0.4110 2 B :py 0.0000 0.0478 5.5183 0.3201 3 B :py 0.0000 -0.1563 -0.6181 0.2272 4 B :dyz -0.0000 1.0130 -0.0226 0.2249 5 B :dyz 0.0000 -0.7272 0.1082 0.4142 6 B :fxxy 0.6123 0.0630 -0.8692 -0.0709 7 B :fyyy -0.2041 0.0630 -0.8692 -0.0709 8 B :fyzz -0.0000 -0.4175 -0.7501 0.5413 9 F :py -0.0000 -0.0355 0.0276 -0.1940 10 F :py 0.0000 0.1127 -0.0174 0.3902 11 F :py -0.0000 0.3826 -0.1609 -0.6180 12 F :dyz -0.0000 0.0137 0.0025 0.0021 13 F :dyz -0.0000 0.0606 0.0613 1.1001 14 F :fxxy 0.0022 -0.0135 0.0012 -0.0290 15 F :fyyy -0.0007 -0.0135 0.0012 -0.0290 16 F :fyzz -0.0000 0.0012 -0.0002 -0.0157 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0475 -0.0856 -1.1928 0.0686 0.0097 -0.0083 2 B :dxy -1.0235 0.0969 0.6108 -0.1424 0.0189 0.0459 3 B :fxyz -0.0114 -0.8921 0.0407 -0.4702 0.0792 0.0644 4 F :dxy -0.0025 0.0063 0.0003 -0.0074 -0.0333 1.1613 5 F :dxy -0.0153 -0.3406 0.0525 0.9602 0.0049 -0.5922 6 F :fxyz 0.0006 0.0110 0.0041 0.0035 1.0020 0.0338 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:27:10 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2938 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7808 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.4306757390299794 Iter. 1: Coupled cluster CC2 energy : -124.4301648638534061 Iter. 2: Coupled cluster CC2 energy : -124.4364257246387950 Iter. 3: Coupled cluster CC2 energy : -124.4397579126669910 Iter. 4: Coupled cluster CC2 energy : -124.4400821926587071 Iter. 5: Coupled cluster CC2 energy : -124.4401213671513489 Iter. 6: Coupled cluster CC2 energy : -124.4401729803480237 Iter. 7: Coupled cluster CC2 energy : -124.4401831334507449 Iter. 8: Coupled cluster CC2 energy : -124.4401788960401092 Iter. 9: Coupled cluster CC2 energy : -124.4401787013091365 Iter. 10: Coupled cluster CC2 energy : -124.4401787723103325 Iter. 11: Coupled cluster CC2 energy : -124.4401786840205233 Iter. 12: Coupled cluster CC2 energy : -124.4401786574982083 Iter. 13: Coupled cluster CC2 energy : -124.4401786299421815 Iter. 14: Coupled cluster CC2 energy : -124.4401786172796136 Iter. 15: Coupled cluster CC2 energy : -124.4401786096825333 CC2 energy converged to within 0.10D-07 is -124.440178609683 Final 2-norm of the CC vector function: 5.27258497D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0959846089 Total MP2 energy: -124.4306757390 Total CC2 energy: -124.4401786097 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2836166783 7.7176024009 2 0.2911979092 7.9238981894 3 0.3672486480 9.9933440625 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.156561931407822 @@ 1 2 -124.148980700444696 @@ 1 3 -124.072929961640227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0230 % Double Excitation Contribution : 7.9770 % ||T1||/||T2|| : 3.3965 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 | 82 | | 0.656164 | | 3 3 | 1 1 | 97 | | -0.656182 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 82 30 | 3351 | -0.060201 | | 3 1 3 1 | 1 3 1 2 | 97 30 | 4686 | 0.060204 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.097189 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.097193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.056487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1094 % Double Excitation Contribution : 9.8906 % ||T1||/||T2|| : 3.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.252173 | | 2 2 | 1 1 | 82 | | 0.616597 | | 3 3 | 1 1 | 97 | | 0.616477 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.093263 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.156801 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.093248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.189852 Printed all double excitations greater than 0.062899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4716 % Double Excitation Contribution : 4.5284 % ||T1||/||T2|| : 4.5916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.868006 | | 1 1 | 2 3 | 56 | | 0.248113 | | 2 2 | 1 1 | 82 | | -0.217814 | | 3 3 | 1 1 | 97 | | -0.217789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.049690 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.045325 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.049270 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.049269 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.061126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042560 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2716266433 7.3913369515 2 0.2796141112 7.6086870099 3 0.2821150522 7.6767410776 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.168551966418548 @@ 1 2 -124.160564498501017 @@ 1 3 -124.158063557452607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1531 % Double Excitation Contribution (+/-): 1.4600 % / 1.3869 % ||T1||/||T2|| : 5.8417 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 | 82 | | 0.662451 | | 3 3 | 1 1 | 97 | | 0.662548 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.073056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8615 % Double Excitation Contribution (+/-): 0.9220 % / 2.2165 % ||T1||/||T2|| : 5.5554 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 | 82 | | 0.672627 | | 3 3 | 1 1 | 97 | | -0.672626 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.082976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1592 % Double Excitation Contribution (+/-): 0.2863 % / 0.5545 % ||T1||/||T2|| : 10.8596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.858128 | | 1 1 | 3 3 | 57 | | 0.435500 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.018475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018339 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159657978 5.8767283015 2 0.4082367944 11.1086882600 3 0.4218517657 11.4791704762 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.224212811834505 @@ 2 2 -124.031941815322369 @@ 2 3 -124.018326843977917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0234 % Double Excitation Contribution : 3.9766 % ||T1||/||T2|| : 4.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.928023 | | 2 1 | 2 3 | 32 | | -0.218823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.046238 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.059902 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.043308 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.046050 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052004 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.043308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3996 % Double Excitation Contribution : 7.6004 % ||T1||/||T2|| : 3.4867 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 | 46 | | -0.578156 | | 2 1 | 1 2 | 16 | | 0.708975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.061996 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.075822 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | 0.062255 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.063365 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.069213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192249 Printed all double excitations greater than 0.055138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4544 % Double Excitation Contribution : 7.5456 % ||T1||/||T2|| : 3.5004 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 | 46 | | 0.751127 | | 1 2 | 3 1 | 48 | | 0.208199 | | 2 1 | 1 2 | 16 | | 0.497197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | -0.057163 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.098817 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.081897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.192306 Printed all double excitations greater than 0.054939 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1115203033 3.0346218214 2 0.3671046698 9.9894262147 3 0.4001251196 10.8879583617 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.328658306344138 @@ 2 2 -124.073073939902116 @@ 2 3 -124.040053490073944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5867 % Double Excitation Contribution (+/-): 0.0986 % / 0.3147 % ||T1||/||T2|| : 15.5232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934939 | | 2 1 | 2 3 | 32 | | -0.333433 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.013169 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.014622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199586 Printed all double excitations greater than 0.012857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3830 % Double Excitation Contribution (+/-): 0.7495 % / 1.8675 % ||T1||/||T2|| : 6.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.914288 | | 2 1 | 2 2 | 17 | | -0.271502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.033700 | | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045920 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042824 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5919 % Double Excitation Contribution (+/-): 0.6712 % / 1.7369 % ||T1||/||T2|| : 6.3661 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 | 46 | | -0.920477 | | 1 2 | 3 1 | 48 | | -0.288529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 11 3 3 | 33 65 | (-) 5025 | -0.033575 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.054650 | | 2 1 1 1 | 10 12 1 3 | 10 66 | (-) 5080 | 0.031265 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | 0.042431 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.048698 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.031078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031036 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159657978 5.8767283015 2 0.4082367944 11.1086882600 3 0.4218517657 11.4791704762 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.224212811834505 @@ 3 2 -124.031941815322369 @@ 3 3 -124.018326843977917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0234 % Double Excitation Contribution : 3.9766 % ||T1||/||T2|| : 4.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.928023 | | 3 1 | 2 3 | 32 | | -0.218823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.046238 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052004 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.043308 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.059902 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.046050 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.043308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3996 % Double Excitation Contribution : 7.6004 % ||T1||/||T2|| : 3.4867 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 | 52 | | -0.578156 | | 3 1 | 1 2 | 16 | | 0.708975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.063365 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.061996 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | 0.062255 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.069213 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.075822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192249 Printed all double excitations greater than 0.055138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4544 % Double Excitation Contribution : 7.5456 % ||T1||/||T2|| : 3.5004 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 | 52 | | 0.751127 | | 1 3 | 3 1 | 54 | | 0.208199 | | 3 1 | 1 2 | 16 | | 0.497197 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.081897 | | 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | -0.057163 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.098817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.192306 Printed all double excitations greater than 0.054939 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1115203033 3.0346218214 2 0.3671046698 9.9894262147 3 0.4001251196 10.8879583617 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.328658306344138 @@ 3 2 -124.073073939902116 @@ 3 3 -124.040053490073959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5867 % Double Excitation Contribution (+/-): 0.0986 % / 0.3147 % ||T1||/||T2|| : 15.5232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934939 | | 3 1 | 2 3 | 32 | | -0.333433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.014622 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.013169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199586 Printed all double excitations greater than 0.012857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3830 % Double Excitation Contribution (+/-): 0.7495 % / 1.8675 % ||T1||/||T2|| : 6.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.914288 | | 3 1 | 2 2 | 17 | | -0.271502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.033700 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045435 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045920 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5919 % Double Excitation Contribution (+/-): 0.6712 % / 1.7369 % ||T1||/||T2|| : 6.3661 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 | 52 | | -0.920477 | | 1 3 | 3 1 | 54 | | -0.288529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.031078 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.048698 | | 1 1 3 1 | 24 19 1 3 | 75 73 | (-) 5691 | -0.033575 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.054650 | | 1 1 3 1 | 16 20 1 3 | 67 74 | (-) 5761 | 0.031265 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | -0.042431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031036 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2836179225 7.7176362579 2 0.2850024543 7.7553112858 3 0.5650499539 15.3757913923 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.156560687186229 @@ 4 2 -124.155176155344449 @@ 4 3 -123.875128655824227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2464 % Double Excitation Contribution : 9.7536 % ||T1||/||T2|| : 3.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.649674 | | 3 2 | 1 1 | 19 | | 0.649942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.100066 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.092430 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.100031 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.092465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.189996 Printed all double excitations greater than 0.062461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9012 % Double Excitation Contribution : 9.0988 % ||T1||/||T2|| : 3.1608 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 | 34 | | 0.652227 | | 3 2 | 1 1 | 19 | | -0.652203 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.088858 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.088861 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.088862 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.088858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.190684 Printed all double excitations greater than 0.060328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3004 % Double Excitation Contribution : 9.6996 % ||T1||/||T2|| : 3.0512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.648450 | | 3 2 | 2 1 | 20 | | 0.648070 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.088473 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.097055 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.097108 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.088427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.190053 Printed all double excitations greater than 0.062288 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2796149757 7.6087105348 2 0.2845098214 7.7419060606 3 0.5659649273 15.4006890854 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.160563633976381 @@ 4 2 -124.155668788320042 @@ 4 3 -123.874213682407841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8616 % Double Excitation Contribution (+/-): 0.9220 % / 2.2164 % ||T1||/||T2|| : 5.5555 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 | 34 | | 0.672633 | | 3 2 | 1 1 | 19 | | 0.672616 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.043456 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.039517 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.043457 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.039517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6132 % Double Excitation Contribution (+/-): 0.9478 % / 2.4389 % ||T1||/||T2|| : 5.3410 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 | 34 | | -0.672608 | | 3 2 | 1 1 | 19 | | 0.672614 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.049729 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.041845 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.049728 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.041845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3064 % Double Excitation Contribution (+/-): 1.1889 % / 2.5047 % ||T1||/||T2|| : 5.1063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.670674 | | 3 2 | 2 1 | 20 | | 0.670371 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.038565 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.045053 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.038547 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.049494 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.049519 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.045030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038437 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4401786096825333 Iter. 1: Coupled cluster CCSD energy : -124.4293815025347811 Iter. 2: Coupled cluster CCSD energy : -124.4380919714456724 Iter. 3: Coupled cluster CCSD energy : -124.4432473500819754 Iter. 4: Coupled cluster CCSD energy : -124.4425904238339911 Iter. 5: Coupled cluster CCSD energy : -124.4426902415949172 Iter. 6: Coupled cluster CCSD energy : -124.4425928948600273 Iter. 7: Coupled cluster CCSD energy : -124.4425654926463665 Iter. 8: Coupled cluster CCSD energy : -124.4425624036715021 Iter. 9: Coupled cluster CCSD energy : -124.4425633673371578 Iter. 10: Coupled cluster CCSD energy : -124.4425623992997032 Iter. 11: Coupled cluster CCSD energy : -124.4425626446174533 Iter. 12: Coupled cluster CCSD energy : -124.4425625088760938 Iter. 13: Coupled cluster CCSD energy : -124.4425625079519051 CCSD energy converged to within 0.10D-07 is -124.442562507952 Final 2-norm of the CC vector function: 1.47980131D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0959846089 Total RSTAR energy: -124.4401786097 Total CCSD energy: -124.4425625080 +--------------------------------------------+ ! 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: 13665 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 0.3070099820 8.3541665755 2 0.3300957596 8.9823625404 3 0.3804671753 10.3530384874 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.135552525987094 @@ 1 2 -124.112466748357605 @@ 1 3 -124.062095332612898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6339 % Double Excitation Contribution : 8.3661 % ||T1||/||T2|| : 3.3095 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 | 82 | | 0.654518 | | 3 3 | 1 1 | 97 | | -0.654518 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.058627 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.058627 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.062999 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.062999 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.062116 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.062116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.191451 Printed all double excitations greater than 0.057848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2287 % Double Excitation Contribution : 6.7713 % ||T1||/||T2|| : 3.7106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.514649 | | 1 1 | 3 3 | 57 | | 0.198296 | | 2 2 | 1 1 | 82 | | 0.533925 | | 3 3 | 1 1 | 97 | | 0.533925 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.053331 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.053331 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.075144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.193110 Printed all double excitations greater than 0.052043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0009 % Double Excitation Contribution : 9.9991 % ||T1||/||T2|| : 3.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.664578 | | 1 1 | 2 3 | 56 | | 0.313218 | | 2 2 | 1 1 | 82 | | -0.391773 | | 3 3 | 1 1 | 97 | | -0.391773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.067625 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.104550 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.099445 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.104550 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.099445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.189738 Printed all double excitations greater than 0.063243 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.2878961808 7.8340535883 2 0.2916827352 7.9370909755 3 0.3020812290 8.2200483847 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.154666327153905 @@ 1 2 -124.150879772730150 @@ 1 3 -124.140481278961531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9877 % Double Excitation Contribution (+/-): 0.2190 % / 0.7934 % ||T1||/||T2|| : 9.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.866340 | | 1 1 | 3 3 | 57 | | 0.445094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.020331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6021 % Double Excitation Contribution (+/-): 0.9866 % / 1.4114 % ||T1||/||T2|| : 6.3798 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 | 82 | | 0.669874 | | 3 3 | 1 1 | 97 | | 0.669874 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.032565 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.032565 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.041938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.030971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4522 % Double Excitation Contribution (+/-): 0.7147 % / 1.8331 % ||T1||/||T2|| : 6.1846 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 | 82 | | 0.674107 | | 3 3 | 1 1 | 97 | | -0.674109 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.050281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.197436 Printed all double excitations greater than 0.031924 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2188548915 5.9553445376 2 0.4144966356 11.2790272050 3 0.4299490424 11.6995085846 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.223707616495929 @@ 2 2 -124.028065872352713 @@ 2 3 -124.012613465508110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0093 % Double Excitation Contribution : 5.9907 % ||T1||/||T2|| : 3.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.920126 | | 2 1 | 2 3 | 32 | | -0.225790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.051644 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.057828 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.085638 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.079646 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063316 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.063316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.193917 Printed all double excitations greater than 0.048952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1538 % Double Excitation Contribution : 10.8462 % ||T1||/||T2|| : 2.8670 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 | 46 | | -0.583803 | | 1 2 | 3 1 | 48 | | -0.204492 | | 2 1 | 1 2 | 16 | | 0.678541 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.123646 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.092984 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.109052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2253 % Double Excitation Contribution : 8.7747 % ||T1||/||T2|| : 3.2244 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 | 46 | | 0.717960 | | 1 2 | 3 1 | 48 | | 0.256136 | | 2 1 | 1 2 | 16 | | 0.504301 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065146 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.067034 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.075034 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.073135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.191024 Printed all double excitations greater than 0.059244 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1196431793 3.2556565209 2 0.3760509123 10.2328658567 3 0.4051620528 11.0250202863 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.322919328619633 @@ 2 2 -124.066511595668032 @@ 2 3 -124.037400455143029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4109 % Double Excitation Contribution (+/-): 0.0849 % / 0.5042 % ||T1||/||T2|| : 12.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.933943 | | 2 1 | 2 3 | 32 | | -0.333382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.020655 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2194 % Double Excitation Contribution (+/-): 0.5198 % / 2.2608 % ||T1||/||T2|| : 5.9130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.902001 | | 2 1 | 2 2 | 17 | | -0.271595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.044139 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.049565 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.040975 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.033350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7322 % Double Excitation Contribution (+/-): 0.3777 % / 1.8901 % ||T1||/||T2|| : 6.5647 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 | 46 | | -0.890987 | | 1 2 | 3 1 | 48 | | -0.339283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.038813 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.031682 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.038090 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.041714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030118 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2188548915 5.9553445376 2 0.4144966356 11.2790272050 3 0.4299490424 11.6995085846 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.223707616495943 @@ 3 2 -124.028065872352698 @@ 3 3 -124.012613465508110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0093 % Double Excitation Contribution : 5.9907 % ||T1||/||T2|| : 3.9614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.920126 | | 3 1 | 2 3 | 32 | | -0.225790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.051644 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.057828 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.085638 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.079646 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063316 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.063316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.193917 Printed all double excitations greater than 0.048952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1538 % Double Excitation Contribution : 10.8462 % ||T1||/||T2|| : 2.8670 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 | 52 | | -0.583803 | | 1 3 | 3 1 | 54 | | -0.204492 | | 3 1 | 1 2 | 16 | | 0.678541 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.123646 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.092984 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.109052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.188843 Printed all double excitations greater than 0.065867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2253 % Double Excitation Contribution : 8.7747 % ||T1||/||T2|| : 3.2244 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 | 52 | | 0.717960 | | 1 3 | 3 1 | 54 | | 0.256136 | | 3 1 | 1 2 | 16 | | 0.504301 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065146 | | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.075034 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.073135 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.067034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.191024 Printed all double excitations greater than 0.059244 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1196431793 3.2556565209 2 0.3760509123 10.2328658567 3 0.4051620528 11.0250202863 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.322919328619633 @@ 3 2 -124.066511595668032 @@ 3 3 -124.037400455143029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4109 % Double Excitation Contribution (+/-): 0.0849 % / 0.5042 % ||T1||/||T2|| : 12.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.933943 | | 3 1 | 2 3 | 32 | | -0.333382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.020655 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2194 % Double Excitation Contribution (+/-): 0.5198 % / 2.2608 % ||T1||/||T2|| : 5.9130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.902001 | | 3 1 | 2 2 | 17 | | -0.271595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.044139 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.049565 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.040975 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.033350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7322 % Double Excitation Contribution (+/-): 0.3777 % / 1.8901 % ||T1||/||T2|| : 6.5647 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 | 52 | | -0.890987 | | 1 3 | 3 1 | 54 | | -0.339283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.038090 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.041714 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.031682 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.038813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030118 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.3070079968 8.3541125555 2 0.3103052152 8.4438344323 3 0.4188628503 11.3978379516 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.135554511188147 @@ 4 2 -124.132257292781915 @@ 4 3 -124.023699657622956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1895 % Double Excitation Contribution : 9.8105 % ||T1||/||T2|| : 3.0320 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 | 34 | | 0.649339 | | 3 2 | 1 1 | 19 | | 0.649339 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.123293 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.066083 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.066083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.189936 Printed all double excitations greater than 0.062644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6922 % Double Excitation Contribution : 7.3078 % ||T1||/||T2|| : 3.5615 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 | 34 | | 0.658686 | | 3 2 | 1 1 | 19 | | -0.658686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.056568 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.056568 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.056568 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.056568 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.059609 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.056587 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.059609 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.056587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192554 Printed all double excitations greater than 0.054066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1277 % Double Excitation Contribution : 89.8723 % ||T1||/||T2|| : 0.3357 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 | 34 | | 0.106936 | | 3 2 | 1 1 | 19 | | 0.106936 | | 4 1 | 1 3 | 13 | | 0.271660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.841097 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.274181 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.274181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.063648 Printed all double excitations greater than 0.189602 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.3020825483 8.2200842847 2 0.3060284790 8.3274585211 3 0.3986391730 10.8475236990 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.140479959659601 @@ 4 2 -124.136534028958991 @@ 4 3 -124.043923334903724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4522 % Double Excitation Contribution (+/-): 0.7147 % / 1.8331 % ||T1||/||T2|| : 6.1847 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 | 34 | | 0.674111 | | 3 2 | 1 1 | 19 | | 0.674111 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.010584 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.010076 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.014415 | | 1 2 3 1 | 7 1 1 1 | 58 1 | (-) 58 | 0.007336 | | 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.007668 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.014876 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.014876 | | 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.007668 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.010584 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.010076 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.014415 | | 3 1 1 2 | 1 19 1 1 | 1 64 | (-) 4915 | 0.007336 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.008843 | | 4 1 1 1 | 5 16 2 2 | 11 43 | (+) 8111 | -0.007657 | | 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | 0.010476 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.015629 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.021845 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.011058 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.014000 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027669 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.017702 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.008370 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007879 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.007352 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.012399 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | -0.008157 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.006738 | | 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | 0.008480 | | 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | -0.009765 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.011058 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.014000 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022611 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.014399 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.016036 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027669 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.017702 | | 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | -0.008550 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.006445 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007852 | | 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | -0.009765 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.021816 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022611 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010473 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.014399 | | 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | -0.008550 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.006965 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.008573 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.031550 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.031053 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.030034 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.029449 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.009828 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.011176 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.008788 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.012220 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.021816 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.006965 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007852 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.008573 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.031550 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.031053 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.030034 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.029449 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.009828 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.011176 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.008788 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.012220 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.012679 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.016036 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.006445 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.008843 | | 2 1 3 1 | 11 23 1 3 | 44 77 | (+) 9776 | -0.007657 | | 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | 0.010476 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.015629 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.021845 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.008370 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007879 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.007352 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.012399 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | -0.008157 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | 0.006738 | | 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | 0.008480 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010473 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.012679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197436 Printed all double excitations greater than 0.006385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4976 % Double Excitation Contribution (+/-): 0.7370 % / 2.7654 % ||T1||/||T2|| : 5.2490 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 | 34 | | -0.671989 | | 3 2 | 1 1 | 19 | | 0.671989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.074189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0423 % Double Excitation Contribution (+/-): 2.4772 % / 84.4805 % ||T1||/||T2|| : 0.3873 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 | 34 | | -0.247921 | | 3 2 | 1 1 | 19 | | 0.247921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.809229 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.280454 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.280454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.072228 Printed all double excitations greater than 0.186502 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4425625079519051 Iter. 1: Coupled cluster CC3 energy : -124.4577226571570066 Iter. 2: Coupled cluster CC3 energy : -124.4568303230907134 Iter. 3: Coupled cluster CC3 energy : -124.4577451235916641 Iter. 4: Coupled cluster CC3 energy : -124.4581417450390290 Iter. 5: Coupled cluster CC3 energy : -124.4581161535547835 Iter. 6: Coupled cluster CC3 energy : -124.4580902162868341 Iter. 7: Coupled cluster CC3 energy : -124.4580975981463098 Iter. 8: Coupled cluster CC3 energy : -124.4580962789536045 Iter. 9: Coupled cluster CC3 energy : -124.4580962859925108 CC3 energy converged to within 0.10D-07 is -124.458096285993 Final 2-norm of the CC vector function: 6.42063447D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0959846089 Total RSTAR energy: -124.4425625080 Total CC3 energy: -124.4580962860 +--------------------------------------------+ ! 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: 13665 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= 0.380467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2916168755 7.9352988414 2 0.3074601284 8.3664156832 3 0.3696752779 10.0593760209 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.166479410489927 @@ 1 2 -124.150636157591578 @@ 1 3 -124.088421008053416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8133 % Double Excitation Contribution : 14.1867 % ||T1||/||T2|| : 2.4594 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 | 82 | | 0.630440 | | 3 3 | 1 1 | 97 | | -0.630440 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.089986 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.078099 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.089986 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.078099 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.108379 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.108379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 Printed all single excitations greater than 0.185271 Printed all double excitations greater than 0.075330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3620 % Double Excitation Contribution : 14.6380 % ||T1||/||T2|| : 2.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.442671 | | 2 2 | 1 1 | 82 | | 0.530957 | | 3 3 | 1 1 | 97 | | 0.530957 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.087478 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.087478 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.098496 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.176067 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.098496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9086 Printed all single excitations greater than 0.184783 Printed all double excitations greater than 0.076519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9021 % Double Excitation Contribution : 14.0979 % ||T1||/||T2|| : 2.4684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.755968 | | 1 1 | 2 3 | 56 | | 0.343501 | | 2 2 | 1 1 | 82 | | -0.249236 | | 3 3 | 1 1 | 97 | | -0.249236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078791 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.088134 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.137262 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.119546 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.137262 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.119546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.185367 Printed all double excitations greater than 0.075094 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= 0.369675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291733 7.938454 2 0.307666 8.372024 3 0.369744 10.061246 Converged root to diff. -0.000069 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.088352272729040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8599 % Double Excitation Contribution : 14.1401 % ||T1||/||T2|| : 2.4642 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 | 82 | | 0.630621 | | 3 3 | 1 1 | 97 | | -0.630621 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.089775 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.077954 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.089775 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.077954 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.108000 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.108000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.185321 Printed all double excitations greater than 0.075207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4466 % Double Excitation Contribution : 14.5534 % ||T1||/||T2|| : 2.4231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.442964 | | 2 2 | 1 1 | 82 | | 0.531238 | | 3 3 | 1 1 | 97 | | 0.531238 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.087232 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.087232 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.098058 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.175052 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.098058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9087 Printed all single excitations greater than 0.184875 Printed all double excitations greater than 0.076298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9241 % Double Excitation Contribution : 14.0759 % ||T1||/||T2|| : 2.4707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.755484 | | 1 1 | 2 3 | 56 | | 0.343489 | | 2 2 | 1 1 | 82 | | -0.250138 | | 3 3 | 1 1 | 97 | | -0.250138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078721 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.087814 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.137164 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.119500 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.137164 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.119500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.185391 Printed all double excitations greater than 0.075036 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= 0.307666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292384 7.956169 2 0.308793 8.402693 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= 0.308793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292371 7.955811 2 0.308774 8.402168 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.149322298463304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1205 % Double Excitation Contribution : 13.8795 % ||T1||/||T2|| : 2.4910 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 | 82 | | 0.631688 | | 3 3 | 1 1 | 97 | | -0.631688 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.088504 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.077205 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.088504 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.077205 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.106031 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.106031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.185602 Printed all double excitations greater than 0.074511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8986 % Double Excitation Contribution : 14.1014 % ||T1||/||T2|| : 2.4681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.444308 | | 2 2 | 1 1 | 82 | | 0.532802 | | 3 3 | 1 1 | 97 | | 0.532802 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.085773 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.085773 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.095759 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.169747 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.095759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.185363 Printed all double excitations greater than 0.075104 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292538 7.960372 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292538 7.960362 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.165558349403071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1901 % Double Excitation Contribution : 13.8099 % ||T1||/||T2|| : 2.4982 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 | 82 | | 0.631969 | | 3 3 | 1 1 | 97 | | -0.631969 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.088199 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.077014 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.088199 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.077014 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.105521 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.105521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.185677 Printed all double excitations greater than 0.074323 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.302081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2819243011 7.6715504753 2 0.2829985323 7.7007817933 3 0.2902017336 7.8967908715 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.176171984892932 @@ 1 2 -124.175097753690963 @@ 1 3 -124.167894552389669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8523 % Double Excitation Contribution (+/-): 2.1353 % / 2.0124 % ||T1||/||T2|| : 4.8072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.322331 | | 2 2 | 1 1 | 82 | | 0.617483 | | 3 3 | 1 1 | 97 | | 0.617483 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.048502 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.048502 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.081609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.195808 Printed all double excitations greater than 0.040732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2955 % Double Excitation Contribution (+/-): 0.8661 % / 1.8384 % ||T1||/||T2|| : 5.9979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.720033 | | 1 1 | 3 3 | 57 | | -0.362641 | | 2 2 | 1 1 | 82 | | 0.381320 | | 3 3 | 1 1 | 97 | | 0.381320 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.042108 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.042108 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0076 % Double Excitation Contribution (+/-): 1.3527 % / 3.6396 % ||T1||/||T2|| : 4.3624 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 | 82 | | 0.663020 | | 3 3 | 1 1 | 97 | | -0.663020 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.046013 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.047045 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.046013 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.047045 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.097080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.194944 Printed all double excitations greater than 0.044687 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= 0.290202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281985 7.673216 2 0.283054 7.702302 3 0.290280 7.898931 Converged root to diff. -0.000079 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.167815916556521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8647 % Double Excitation Contribution (+/-): 2.1255 % / 2.0099 % ||T1||/||T2|| : 4.8147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.320660 | | 2 2 | 1 1 | 82 | | 0.618036 | | 3 3 | 1 1 | 97 | | 0.618036 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.048417 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.048417 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.081248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.195821 Printed all double excitations greater than 0.040671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2989 % Double Excitation Contribution (+/-): 0.8642 % / 1.8370 % ||T1||/||T2|| : 6.0018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.719132 | | 1 1 | 3 3 | 57 | | -0.362252 | | 2 2 | 1 1 | 82 | | 0.382295 | | 3 3 | 1 1 | 97 | | 0.382295 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.042069 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.042069 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0287 % Double Excitation Contribution (+/-): 1.3477 % / 3.6236 % ||T1||/||T2|| : 4.3721 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 | 82 | | 0.663108 | | 3 3 | 1 1 | 97 | | -0.663108 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.045912 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.046963 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.045912 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.046963 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.096633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044593 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= 0.283054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282029 7.674393 2 0.283089 7.703237 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.175007544257966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8777 % Double Excitation Contribution (+/-): 2.1167 % / 2.0057 % ||T1||/||T2|| : 4.8227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.321311 | | 2 2 | 1 1 | 82 | | 0.617898 | | 3 3 | 1 1 | 97 | | 0.617898 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.048345 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.048345 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.080969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2835 % Double Excitation Contribution (+/-): 0.8732 % / 1.8432 % ||T1||/||T2|| : 5.9844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.715801 | | 1 1 | 3 3 | 57 | | -0.360616 | | 2 2 | 1 1 | 82 | | 0.385791 | | 3 3 | 1 1 | 97 | | 0.385791 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.042184 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.042184 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032963 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282021 7.674185 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.176075150290288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8777 % Double Excitation Contribution (+/-): 2.1167 % / 2.0057 % ||T1||/||T2|| : 4.8227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.321311 | | 2 2 | 1 1 | 82 | | 0.617898 | | 3 3 | 1 1 | 97 | | 0.617898 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.048345 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.048345 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.080969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040607 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.429949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2163739461 5.8878345805 2 0.3943293709 10.7302480160 3 0.4199981757 11.4287317252 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.241722339885953 @@ 2 2 -124.063766915122898 @@ 2 3 -124.038098110338169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5718 % Double Excitation Contribution : 7.4282 % ||T1||/||T2|| : 3.5302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.914735 | | 2 1 | 2 3 | 32 | | -0.217340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059633 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.066109 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066372 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090298 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082274 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065916 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.057044 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192428 Printed all double excitations greater than 0.054509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1472 % Double Excitation Contribution : 26.8528 % ||T1||/||T2|| : 1.6505 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 | 46 | | -0.299098 | | 2 1 | 1 2 | 16 | | 0.744808 | | 2 1 | 2 2 | 17 | | -0.184189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156087 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.120782 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.281203 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.163705 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.122667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9154 Printed all single excitations greater than 0.171052 Printed all double excitations greater than 0.103639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9994 % Double Excitation Contribution : 17.0006 % ||T1||/||T2|| : 2.2096 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 | 46 | | 0.783360 | | 1 2 | 3 1 | 48 | | 0.306562 | | 2 1 | 1 2 | 16 | | 0.259848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.119999 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.102135 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.127139 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.113485 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.093464 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.150125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.182208 Printed all double excitations greater than 0.082464 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= 0.419998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216408 5.888749 2 0.394508 10.735118 3 0.420073 11.430769 Converged root to diff. -0.000075 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.038023257368621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5811 % Double Excitation Contribution : 7.4189 % ||T1||/||T2|| : 3.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.914773 | | 2 1 | 2 3 | 32 | | -0.217375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059581 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.066060 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066209 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090288 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082284 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065904 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.056874 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192438 Printed all double excitations greater than 0.054475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2934 % Double Excitation Contribution : 26.7066 % ||T1||/||T2|| : 1.6566 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 | 46 | | -0.300724 | | 2 1 | 1 2 | 16 | | 0.745062 | | 2 1 | 2 2 | 17 | | -0.184221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156057 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.120831 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.279946 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.162672 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.122041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9155 Printed all single excitations greater than 0.171223 Printed all double excitations greater than 0.103357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0831 % Double Excitation Contribution : 16.9169 % ||T1||/||T2|| : 2.2161 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 | 46 | | 0.783413 | | 1 2 | 3 1 | 48 | | 0.306310 | | 2 1 | 1 2 | 16 | | 0.261334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.119654 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.101741 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.126792 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.113268 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.093018 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.149054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.182300 Printed all double excitations greater than 0.082260 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= 0.394508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216492 5.891044 2 0.394948 10.747079 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= 0.394948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216491 5.891008 2 0.394940 10.746862 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.063156365232132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6041 % Double Excitation Contribution : 7.3959 % ||T1||/||T2|| : 3.5385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.914866 | | 2 1 | 2 3 | 32 | | -0.217465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059457 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065946 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.065802 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090268 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082291 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065873 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.056444 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192462 Printed all double excitations greater than 0.054391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6492 % Double Excitation Contribution : 26.3508 % ||T1||/||T2|| : 1.6718 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 | 46 | | -0.304909 | | 2 1 | 1 2 | 16 | | 0.745594 | | 2 1 | 2 2 | 17 | | -0.184267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156526 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.121108 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.276601 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.160023 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.120307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.171638 Printed all double excitations greater than 0.102666 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217030 5.905690 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217029 5.905655 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 -124.241067460553012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7483 % Double Excitation Contribution : 7.2517 % ||T1||/||T2|| : 3.5763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.915404 | | 2 1 | 2 3 | 32 | | -0.218313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.058651 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065252 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.063307 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090058 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082243 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065681 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.192612 Printed all double excitations greater than 0.053858 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.405162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208419074 3.2882755711 2 0.3614940157 9.8367525517 3 0.3993447488 10.8667233905 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.337254378587545 @@ 2 2 -124.096602270258671 @@ 2 3 -124.058751537241193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1890 % Double Excitation Contribution (+/-): 0.1286 % / 0.6824 % ||T1||/||T2|| : 11.0589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.935461 | | 2 1 | 2 3 | 32 | | -0.326364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024140 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5062 % Double Excitation Contribution (+/-): 1.9620 % / 6.5318 % ||T1||/||T2|| : 3.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.893175 | | 2 1 | 2 2 | 17 | | -0.273893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.065253 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065346 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.098985 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.120528 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.100570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191318 Printed all double excitations greater than 0.058288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6767 % Double Excitation Contribution (+/-): 1.8090 % / 6.5143 % ||T1||/||T2|| : 3.3188 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 | 46 | | -0.870131 | | 1 2 | 3 1 | 48 | | -0.366584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.062945 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.071534 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.057750 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.095214 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.084008 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.113060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057700 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= 0.399345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120848 3.288432 2 0.361588 9.839323 3 0.399410 10.868511 Converged root to diff. -0.000066 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.058685857055849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1894 % Double Excitation Contribution (+/-): 0.1285 % / 0.6821 % ||T1||/||T2|| : 11.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.935459 | | 2 1 | 2 3 | 32 | | -0.326377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024149 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5694 % Double Excitation Contribution (+/-): 1.9423 % / 6.4882 % ||T1||/||T2|| : 3.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.893427 | | 2 1 | 2 2 | 17 | | -0.273972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.065192 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065300 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.098184 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.119734 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.099820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8521 % Double Excitation Contribution (+/-): 1.7591 % / 6.3888 % ||T1||/||T2|| : 3.3575 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 | 46 | | -0.871001 | | 1 2 | 3 1 | 48 | | -0.366686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.062885 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.070895 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.057721 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.057547 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.093151 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.082192 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.110607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057089 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= 0.361588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120901 3.289893 2 0.362158 9.854809 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= 0.362158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120901 3.289889 2 0.362159 9.854852 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.095937113169825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1944 % Double Excitation Contribution (+/-): 0.1274 % / 0.6781 % ||T1||/||T2|| : 11.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.935426 | | 2 1 | 2 3 | 32 | | -0.326535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024101 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9515 % Double Excitation Contribution (+/-): 1.8241 % / 6.2245 % ||T1||/||T2|| : 3.3800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.894957 | | 2 1 | 2 2 | 17 | | -0.274491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.064829 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065038 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.056745 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.093236 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.114731 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.095203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191783 Printed all double excitations greater than 0.056740 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121189 3.297722 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121189 3.297721 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 -124.336907272404375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2206 % Double Excitation Contribution (+/-): 0.1220 % / 0.6574 % ||T1||/||T2|| : 11.2826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.935253 | | 2 1 | 2 3 | 32 | | -0.327363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023899 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017657 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.429949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2163739461 5.8878345805 2 0.3943293709 10.7302480160 3 0.4199981757 11.4287317252 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.241722339885953 @@ 3 2 -124.063766915122898 @@ 3 3 -124.038098110338169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5718 % Double Excitation Contribution : 7.4282 % ||T1||/||T2|| : 3.5302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.914735 | | 3 1 | 2 3 | 32 | | -0.217340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059633 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.066109 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.057044 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090298 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082274 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065916 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066372 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192428 Printed all double excitations greater than 0.054509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1472 % Double Excitation Contribution : 26.8528 % ||T1||/||T2|| : 1.6505 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 | 52 | | -0.299098 | | 3 1 | 1 2 | 16 | | 0.744808 | | 3 1 | 2 2 | 17 | | -0.184189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156087 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.120782 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.163705 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.281203 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.122667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9154 Printed all single excitations greater than 0.171052 Printed all double excitations greater than 0.103639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9994 % Double Excitation Contribution : 17.0006 % ||T1||/||T2|| : 2.2096 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 | 52 | | 0.783360 | | 1 3 | 3 1 | 54 | | 0.306562 | | 3 1 | 1 2 | 16 | | 0.259848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.127139 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.113485 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.102135 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.093464 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.119999 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.150125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.182208 Printed all double excitations greater than 0.082464 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= 0.419998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216408 5.888749 2 0.394508 10.735118 3 0.420073 11.430769 Converged root to diff. -0.000075 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.038023257368607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5811 % Double Excitation Contribution : 7.4189 % ||T1||/||T2|| : 3.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.914773 | | 3 1 | 2 3 | 32 | | -0.217375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059581 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.066060 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.056874 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090288 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082284 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065904 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066209 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192438 Printed all double excitations greater than 0.054475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2934 % Double Excitation Contribution : 26.7066 % ||T1||/||T2|| : 1.6566 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 | 52 | | -0.300724 | | 3 1 | 1 2 | 16 | | 0.745062 | | 3 1 | 2 2 | 17 | | -0.184221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156057 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.120831 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.162672 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.279946 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.122041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9155 Printed all single excitations greater than 0.171223 Printed all double excitations greater than 0.103357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0831 % Double Excitation Contribution : 16.9169 % ||T1||/||T2|| : 2.2161 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 | 52 | | 0.783413 | | 1 3 | 3 1 | 54 | | 0.306310 | | 3 1 | 1 2 | 16 | | 0.261334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.126792 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.113268 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.101741 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.093018 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.119654 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.149054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.182300 Printed all double excitations greater than 0.082260 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= 0.394508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216492 5.891044 2 0.394948 10.747079 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= 0.394948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216491 5.891008 2 0.394940 10.746862 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.063156365232132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6041 % Double Excitation Contribution : 7.3959 % ||T1||/||T2|| : 3.5385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.914866 | | 3 1 | 2 3 | 32 | | -0.217465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059457 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065946 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.056444 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090268 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082291 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065873 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.065802 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192462 Printed all double excitations greater than 0.054391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6492 % Double Excitation Contribution : 26.3508 % ||T1||/||T2|| : 1.6718 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 | 52 | | -0.304909 | | 3 1 | 1 2 | 16 | | 0.745594 | | 3 1 | 2 2 | 17 | | -0.184267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.156526 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.121108 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.160023 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.276601 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.120307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.171638 Printed all double excitations greater than 0.102666 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217030 5.905690 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217029 5.905655 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 -124.241067460553012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7483 % Double Excitation Contribution : 7.2517 % ||T1||/||T2|| : 3.5763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.915404 | | 3 1 | 2 3 | 32 | | -0.218313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.058651 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065252 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090058 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.082243 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065681 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.063307 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.192612 Printed all double excitations greater than 0.053858 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.405162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208419074 3.2882755711 2 0.3614940157 9.8367525517 3 0.3993447488 10.8667233905 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.337254378587545 @@ 3 2 -124.096602270258671 @@ 3 3 -124.058751537241193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1890 % Double Excitation Contribution (+/-): 0.1286 % / 0.6824 % ||T1||/||T2|| : 11.0589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.935461 | | 3 1 | 2 3 | 32 | | -0.326364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024140 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5062 % Double Excitation Contribution (+/-): 1.9620 % / 6.5318 % ||T1||/||T2|| : 3.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.893175 | | 3 1 | 2 2 | 17 | | -0.273893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.065253 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065346 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.120528 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.098985 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.100570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191318 Printed all double excitations greater than 0.058288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6767 % Double Excitation Contribution (+/-): 1.8090 % / 6.5143 % ||T1||/||T2|| : 3.3188 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 | 52 | | -0.870131 | | 1 3 | 3 1 | 54 | | -0.366584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.057750 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.084008 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.071534 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.062945 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.095214 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.113060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057700 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= 0.399345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120848 3.288432 2 0.361588 9.839323 3 0.399410 10.868511 Converged root to diff. -0.000066 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.058685857055849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1894 % Double Excitation Contribution (+/-): 0.1285 % / 0.6821 % ||T1||/||T2|| : 11.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.935459 | | 3 1 | 2 3 | 32 | | -0.326377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024149 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5694 % Double Excitation Contribution (+/-): 1.9423 % / 6.4882 % ||T1||/||T2|| : 3.2957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.893427 | | 3 1 | 2 2 | 17 | | -0.273972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.065192 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065300 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.119734 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.098184 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.099820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191384 Printed all double excitations greater than 0.058071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8521 % Double Excitation Contribution (+/-): 1.7591 % / 6.3888 % ||T1||/||T2|| : 3.3575 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 | 52 | | -0.871001 | | 1 3 | 3 1 | 54 | | -0.366686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.057721 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.057547 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.082192 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.070895 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.062885 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.093151 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.110607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057089 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= 0.361588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120901 3.289893 2 0.362158 9.854809 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= 0.362158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120901 3.289889 2 0.362159 9.854852 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.095937113169811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1944 % Double Excitation Contribution (+/-): 0.1274 % / 0.6781 % ||T1||/||T2|| : 11.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.935426 | | 3 1 | 2 3 | 32 | | -0.326535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024101 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9515 % Double Excitation Contribution (+/-): 1.8241 % / 6.2245 % ||T1||/||T2|| : 3.3800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.894957 | | 3 1 | 2 2 | 17 | | -0.274491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.064829 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.065038 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.056745 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.114731 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.093236 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.095203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.191783 Printed all double excitations greater than 0.056740 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121189 3.297722 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121189 3.297721 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 -124.336907272404375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2206 % Double Excitation Contribution (+/-): 0.1220 % / 0.6574 % ||T1||/||T2|| : 11.2826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.935253 | | 3 1 | 2 3 | 32 | | -0.327363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023899 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017657 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.418863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2911818300 7.9234606514 2 0.2950056248 8.0275114010 3 0.3788224820 10.3082841058 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.166914455982223 @@ 4 2 -124.163090661176142 @@ 4 3 -124.079273803965549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7292 % Double Excitation Contribution : 17.2708 % ||T1||/||T2|| : 2.1886 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 | 34 | | 0.618928 | | 3 2 | 1 1 | 19 | | 0.618928 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.142768 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110872 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.104862 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.110872 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.104862 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.089259 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.089259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.181911 Printed all double excitations greater than 0.083116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4871 % Double Excitation Contribution : 14.5129 % ||T1||/||T2|| : 2.4270 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 | 34 | | 0.629638 | | 3 2 | 1 1 | 19 | | -0.629638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.104680 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.104680 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.104680 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.104680 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.091099 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.078414 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.091099 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.078414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.184919 Printed all double excitations greater than 0.076191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8210 % Double Excitation Contribution : 92.1790 % ||T1||/||T2|| : 0.2913 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 | 34 | | 0.110535 | | 3 2 | 1 1 | 19 | | 0.110535 | | 4 1 | 1 3 | 13 | | 0.221547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.861909 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.269434 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.269434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.055932 Printed all double excitations greater than 0.192020 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= 0.378822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291637 7.935835 2 0.295423 8.038861 3 0.379640 10.330524 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= 0.379640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291629 7.935623 2 0.295411 8.038548 3 0.379623 10.330077 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.078472924829057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9723 % Double Excitation Contribution : 17.0277 % ||T1||/||T2|| : 2.2074 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 | 34 | | 0.619913 | | 3 2 | 1 1 | 19 | | 0.619913 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.141911 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.109534 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.103485 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.109534 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.103485 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.088443 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.088443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.182178 Printed all double excitations greater than 0.082529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7125 % Double Excitation Contribution : 14.2875 % ||T1||/||T2|| : 2.4493 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 | 34 | | 0.630544 | | 3 2 | 1 1 | 19 | | -0.630544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.103218 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.103218 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.103218 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.103218 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.090318 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.077949 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.090318 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.077949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.185162 Printed all double excitations greater than 0.075598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8657 % Double Excitation Contribution : 92.1343 % ||T1||/||T2|| : 0.2922 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 | 34 | | 0.110646 | | 3 2 | 1 1 | 19 | | 0.110646 | | 4 1 | 1 3 | 13 | | 0.222471 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.861801 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.269665 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.269665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.056092 Printed all double excitations greater than 0.191973 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= 0.295411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292505 7.959453 2 0.296225 8.060691 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= 0.296225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292496 7.959218 2 0.296219 8.060521 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.161877580267188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4298 % Double Excitation Contribution : 16.5702 % ||T1||/||T2|| : 2.2439 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 | 34 | | 0.621763 | | 3 2 | 1 1 | 19 | | 0.621763 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.140289 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.107004 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.100881 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.107004 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.100881 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.086851 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.086851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.182680 Printed all double excitations greater than 0.081413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1534 % Double Excitation Contribution : 13.8466 % ||T1||/||T2|| : 2.4944 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 | 34 | | 0.632301 | | 3 2 | 1 1 | 19 | | -0.632301 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.100370 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.100370 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.100370 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.100370 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.088715 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.076991 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.088715 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.076991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.185638 Printed all double excitations greater than 0.074422 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292533 7.960240 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.165562829916965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4477 % Double Excitation Contribution : 16.5523 % ||T1||/||T2|| : 2.2453 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 | 34 | | 0.621831 | | 3 2 | 1 1 | 19 | | 0.621831 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.140249 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.106894 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.100770 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.106894 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.100770 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.086810 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.086810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.182699 Printed all double excitations greater than 0.081369 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.398639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2894232388 7.8756069495 2 0.2911016474 7.9212787704 3 0.3463605143 9.4249490310 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.168673047221503 @@ 4 2 -124.166994638636325 @@ 4 3 -124.111735771646266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8103 % Double Excitation Contribution (+/-): 1.3978 % / 3.7919 % ||T1||/||T2|| : 4.2742 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 | 34 | | 0.662179 | | 3 2 | 1 1 | 19 | | 0.662179 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053114 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047816 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053114 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047816 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.046956 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.048085 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.046956 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.048085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.194741 Printed all double excitations greater than 0.045562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0175 % Double Excitation Contribution (+/-): 1.5097 % / 5.4727 % ||T1||/||T2|| : 3.6499 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 | 34 | | -0.656852 | | 3 2 | 1 1 | 19 | | 0.656852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.107931 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.057543 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.057543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.192891 Printed all double excitations greater than 0.052849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3409 % Double Excitation Contribution (+/-): 5.3247 % / 75.3344 % ||T1||/||T2|| : 0.4897 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 | 34 | | -0.299610 | | 3 2 | 1 1 | 19 | | 0.299610 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.195683 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.756166 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.255726 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.255726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.087957 Printed all double excitations greater than 0.179621 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= 0.346361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289855 7.887368 2 0.291643 7.936007 3 0.347746 9.462649 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= 0.347746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289868 7.887718 2 0.291653 7.936290 3 0.347711 9.461710 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.110384814331795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9203 % Double Excitation Contribution (+/-): 1.3722 % / 3.7075 % ||T1||/||T2|| : 4.3227 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 | 34 | | 0.662650 | | 3 2 | 1 1 | 19 | | 0.662650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.052056 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.046702 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.052056 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.046702 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.046414 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.047551 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.046414 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.047551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1768 % Double Excitation Contribution (+/-): 1.4788 % / 5.3444 % ||T1||/||T2|| : 3.6954 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 | 34 | | -0.657504 | | 3 2 | 1 1 | 19 | | 0.657504 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.106181 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.056550 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.056550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.193056 Printed all double excitations greater than 0.052242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1677 % Double Excitation Contribution (+/-): 5.2427 % / 75.5897 % ||T1||/||T2|| : 0.4870 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 | 34 | | -0.298336 | | 3 2 | 1 1 | 19 | | 0.298336 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.194081 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.758188 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.256601 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.256601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.087562 Printed all double excitations greater than 0.179814 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= 0.291653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290280 7.898915 2 0.292169 7.950318 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= 0.292169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290284 7.899040 2 0.292173 7.950440 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.165923001023558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0265 % Double Excitation Contribution (+/-): 1.3477 % / 3.6258 % ||T1||/||T2|| : 4.3711 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 | 34 | | 0.663104 | | 3 2 | 1 1 | 19 | | 0.663104 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051042 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.045640 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.051042 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.045640 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.045896 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.046989 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.045896 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.046989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.194963 Printed all double excitations greater than 0.044603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3328 % Double Excitation Contribution (+/-): 1.4498 % / 5.2174 % ||T1||/||T2|| : 3.7415 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 | 34 | | -0.658148 | | 3 2 | 1 1 | 19 | | 0.658148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.104383 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.055589 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.055589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.193218 Printed all double excitations greater than 0.051642 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290268 7.898584 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.167828670538867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0265 % Double Excitation Contribution (+/-): 1.3477 % / 3.6258 % ||T1||/||T2|| : 4.3711 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 | 34 | | 0.663104 | | 3 2 | 1 1 | 19 | | 0.663104 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051042 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.045640 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.051042 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.045640 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.045896 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.046989 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.045896 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.046989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.194963 Printed all double excitations greater than 0.044603 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0959846089 Total MP2 energy: -124.4306757390 Total CC2 energy: -124.4401786097 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2836167 | 7.71760 | 62246.665 | 92.02 | | ^1A1 | 2 | 0.2911979 | 7.92390 | 63910.553 | 90.11 | | ^1A1 | 3 | 0.3672486 | 9.99334 | 80601.761 | 95.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2716266 | 7.39134 | 59615.157 | 97.15 | | ^3A1 | 2 | 0.2796141 | 7.60869 | 61368.203 | 96.86 | | ^3A1 | 3 | 0.2821151 | 7.67674 | 61917.097 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2159658 | 5.87673 | 47399.013 | 96.02 | | ^1B1 | 2 | 0.4082368 | 11.10869 | 89597.619 | 92.40 | | ^1B1 | 3 | 0.4218518 | 11.47917 | 92585.760 | 92.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1115203 | 3.03462 | 24475.877 | 99.59 | | ^3B1 | 2 | 0.3671047 | 9.98943 | 80570.161 | 97.38 | | ^3B1 | 3 | 0.4001251 | 10.88796 | 87817.312 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2159658 | 5.87673 | 47399.013 | 96.02 | | ^1B2 | 2 | 0.4082368 | 11.10869 | 89597.619 | 92.40 | | ^1B2 | 3 | 0.4218518 | 11.47917 | 92585.760 | 92.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1115203 | 3.03462 | 24475.877 | 99.59 | | ^3B2 | 2 | 0.3671047 | 9.98943 | 80570.161 | 97.38 | | ^3B2 | 3 | 0.4001251 | 10.88796 | 87817.312 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2836179 | 7.71764 | 62246.938 | 90.25 | | ^1A2 | 2 | 0.2850025 | 7.75531 | 62550.808 | 90.90 | | ^1A2 | 3 | 0.5650500 | 15.37579 | 124014.129 | 90.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2796150 | 7.60871 | 61368.393 | 96.86 | | ^3A2 | 2 | 0.2845098 | 7.74191 | 62442.688 | 96.61 | | ^3A2 | 3 | 0.5659649 | 15.40069 | 124214.943 | 96.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1565619314 2 ^1A1 -124.1489807004 3 ^1A1 -124.0729299616 1 ^3A1 -124.1685519664 2 ^3A1 -124.1605644985 3 ^3A1 -124.1580635575 1 ^1B1 -124.2242128118 2 ^1B1 -124.0319418153 3 ^1B1 -124.0183268440 1 ^3B1 -124.3286583063 2 ^3B1 -124.0730739399 3 ^3B1 -124.0400534901 1 ^1B2 -124.2242128118 2 ^1B2 -124.0319418153 3 ^1B2 -124.0183268440 1 ^3B2 -124.3286583063 2 ^3B2 -124.0730739399 3 ^3B2 -124.0400534901 1 ^1A2 -124.1565606872 2 ^1A2 -124.1551761553 3 ^1A2 -123.8751286558 1 ^3A2 -124.1605636340 2 ^3A2 -124.1556687883 3 ^3A2 -123.8742136824 Total SCF energy: -124.0959846089 Total RSTAR energy: -124.4401786097 Total CCSD energy: -124.4425625080 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3070100 | 8.35417 | 67380.902 | 91.63 | | ^1A1 | 2 | 0.3300958 | 8.98236 | 72447.644 | 93.23 | | ^1A1 | 3 | 0.3804672 | 10.35304 | 83502.892 | 90.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2878962 | 7.83405 | 63185.908 | 98.99 | | ^3A1 | 2 | 0.2916827 | 7.93709 | 64016.960 | 97.60 | | ^3A1 | 3 | 0.3020812 | 8.22005 | 66299.166 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2188549 | 5.95534 | 48033.096 | 94.01 | | ^1B1 | 2 | 0.4144966 | 11.27903 | 90971.495 | 89.15 | | ^1B1 | 3 | 0.4299490 | 11.69951 | 94362.907 | 91.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1196432 | 3.25566 | 26258.642 | 99.41 | | ^3B1 | 2 | 0.3760509 | 10.23287 | 82533.635 | 97.22 | | ^3B1 | 3 | 0.4051621 | 11.02502 | 88922.791 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2188549 | 5.95534 | 48033.096 | 94.01 | | ^1B2 | 2 | 0.4144966 | 11.27903 | 90971.495 | 89.15 | | ^1B2 | 3 | 0.4299490 | 11.69951 | 94362.907 | 91.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1196432 | 3.25566 | 26258.642 | 99.41 | | ^3B2 | 2 | 0.3760509 | 10.23287 | 82533.635 | 97.22 | | ^3B2 | 3 | 0.4051621 | 11.02502 | 88922.791 | 97.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3070080 | 8.35411 | 67380.466 | 90.19 | | ^1A2 | 2 | 0.3103052 | 8.44383 | 68104.122 | 92.69 | | ^1A2 | 3 | 0.4188629 | 11.39784 | 91929.769 | 10.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3020825 | 8.22008 | 66299.455 | 97.45 | | ^3A2 | 2 | 0.3060285 | 8.32746 | 67165.487 | 96.50 | | ^3A2 | 3 | 0.3986392 | 10.84752 | 87491.185 | 13.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1355525260 2 ^1A1 -124.1124667484 3 ^1A1 -124.0620953326 1 ^3A1 -124.1546663272 2 ^3A1 -124.1508797727 3 ^3A1 -124.1404812790 1 ^1B1 -124.2237076165 2 ^1B1 -124.0280658724 3 ^1B1 -124.0126134655 1 ^3B1 -124.3229193286 2 ^3B1 -124.0665115957 3 ^3B1 -124.0374004551 1 ^1B2 -124.2237076165 2 ^1B2 -124.0280658724 3 ^1B2 -124.0126134655 1 ^3B2 -124.3229193286 2 ^3B2 -124.0665115957 3 ^3B2 -124.0374004551 1 ^1A2 -124.1355545112 2 ^1A2 -124.1322572928 3 ^1A2 -124.0236996576 1 ^3A2 -124.1404799597 2 ^3A2 -124.1365340290 3 ^3A2 -124.0439233349 Total SCF energy: -124.0959846089 Total RSTAR energy: -124.4425625080 Total CC3 energy: -124.4580962860 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2925379 | 7.96036 | 64204.655 | 86.19 | | ^1A1 | 2 | 0.3087740 | 8.40217 | 67768.056 | 85.90 | | ^1A1 | 3 | 0.3697440 | 10.06125 | 81149.430 | 85.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2820211 | 7.67419 | 61896.484 | 95.88 | | ^3A1 | 2 | 0.2830887 | 7.70324 | 62130.797 | 97.28 | | ^3A1 | 3 | 0.2902804 | 7.89893 | 63709.176 | 95.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2170288 | 5.90565 | 47632.321 | 92.75 | | ^1B1 | 2 | 0.3949399 | 10.74686 | 86679.293 | 73.65 | | ^1B1 | 3 | 0.4200730 | 11.43077 | 92195.372 | 83.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1211890 | 3.29772 | 26597.914 | 99.22 | | ^3B1 | 2 | 0.3621592 | 9.85485 | 79484.750 | 91.95 | | ^3B1 | 3 | 0.3994104 | 10.86851 | 87660.456 | 91.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2170288 | 5.90565 | 47632.321 | 92.75 | | ^1B2 | 2 | 0.3949399 | 10.74686 | 86679.293 | 73.65 | | ^1B2 | 3 | 0.4200730 | 11.43077 | 92195.372 | 83.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1211890 | 3.29772 | 26597.914 | 99.22 | | ^3B2 | 2 | 0.3621592 | 9.85485 | 79484.750 | 91.95 | | ^3B2 | 3 | 0.3994104 | 10.86851 | 87660.456 | 91.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2925335 | 7.96024 | 64203.672 | 83.45 | | ^1A2 | 2 | 0.2962187 | 8.06052 | 65012.491 | 86.15 | | ^1A2 | 3 | 0.3796234 | 10.33008 | 83317.696 | 7.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2902676 | 7.89858 | 63706.377 | 95.03 | | ^3A2 | 2 | 0.2921733 | 7.95044 | 64124.623 | 93.33 | | ^3A2 | 3 | 0.3477115 | 9.46171 | 76313.846 | 19.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1655583494 2 ^1A1 -124.1493222985 3 ^1A1 -124.0883522727 1 ^3A1 -124.1760751503 2 ^3A1 -124.1750075443 3 ^3A1 -124.1678159166 1 ^1B1 -124.2410674606 2 ^1B1 -124.0631563652 3 ^1B1 -124.0380232574 1 ^3B1 -124.3369072724 2 ^3B1 -124.0959371132 3 ^3B1 -124.0586858571 1 ^1B2 -124.2410674606 2 ^1B2 -124.0631563652 3 ^1B2 -124.0380232574 1 ^3B2 -124.3369072724 2 ^3B2 -124.0959371132 3 ^3B2 -124.0586858571 1 ^1A2 -124.1655628299 2 ^1A2 -124.1618775803 3 ^1A2 -124.0784729248 1 ^3A2 -124.1678286705 2 ^3A2 -124.1659230010 3 ^3A2 -124.1103848143 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15344.808 1587.046 Date and time (Linux) : Wed Oct 9 16:53:37 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 15 minutes 46 seconds Total wall time used in DALTON: 26 minutes 27 seconds Date and time (Linux) : Wed Oct 9 16:53:37 2019 Host name : nazare070.cluster