************************************************************************ *************** 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 16:31:09 2019 Host name : nazare086.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 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.28408899 Isotope 1 5 : 0.00000000 0.00000000 -2.21591101 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 -2.2159110086 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914 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 : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 23.910163 0.000000 1.000000 0.000000 IC 23.910163 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21136.58 MHz ( 0.705040 cm-1) @ Nuclear repulsion energy : 12.857142857143 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 0.47724588 1.21303795 4.04625907 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 0.70 seconds Total CPU time used in HERMIT: 0.74 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 -26.383091 -7.695872 -1.624712 -0.784499 -0.445271 -0.251654 Huckel EWMO eigenvalues for symmetry : 2 -0.740164 -0.299736 Huckel EWMO eigenvalues for symmetry : 3 -0.740164 -0.299736 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:31:09 2019 Host name : nazare086.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 0.24 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -123.927416171 1.57D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.986094 @ MULPOP B 0.74; F -0.74; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.003318988 9.00D-01 -7.59D-02 5 1 1 0 Virial theorem: -V/T = 2.015717 @ MULPOP B 0.46; F -0.46; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.030579756 1.07D-01 -2.73D-02 5 1 1 0 Virial theorem: -V/T = 2.003606 @ MULPOP B 0.53; F -0.53; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.032637506 4.86D-02 -2.06D-03 5 1 1 0 Virial theorem: -V/T = 2.003164 @ MULPOP B 0.53; F -0.53; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.033232027 2.21D-02 -5.95D-04 5 1 1 0 Virial theorem: -V/T = 2.003394 @ MULPOP B 0.53; F -0.53; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.033391766 4.33D-03 -1.60D-04 5 1 1 0 Virial theorem: -V/T = 2.003374 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 7 -124.033396465 7.88D-04 -4.70D-06 5 1 1 0 Virial theorem: -V/T = 2.003357 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 8 -124.033396560 2.37D-04 -9.50D-08 5 1 1 0 Virial theorem: -V/T = 2.003363 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 9 -124.033396563 1.41D-05 -2.78D-09 5 1 1 0 Virial theorem: -V/T = 2.003360 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 10 -124.033396563 3.32D-06 -2.77D-11 5 1 1 0 Virial theorem: -V/T = 2.003360 @ MULPOP B 0.52; F -0.52; ----------------------------------------------------------------------------- @ 11 -124.033396563 5.90D-07 -1.79D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.033396562834 5.90D-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 -26.22661912 -7.82895432 -1.46853308 -0.64370534 -0.46897993 0.11397532 0.18061598 0.31513271 0.51499416 0.62439846 0.78102815 0.99291772 1.16557282 1.49160981 1.84622548 1.84663195 1.96286677 2.24243390 2.38080688 2.62929081 3.14709288 3.64607597 3.90436564 4.53828822 5.43442214 2 B1 -0.56484400 0.01773331 0.27535346 0.57174132 1.04240217 1.12082596 1.79292051 1.85734194 2.02932611 2.39050551 2.74496860 4.08249336 7.47387852 7.50459828 9.05053119 9.14292102 3 B2 -0.56484400 0.01773331 0.27535346 0.57174132 1.04240217 1.12082596 1.79292051 1.85734194 2.02932611 2.39050551 2.74496860 4.08249336 7.47387852 7.50459828 9.05053119 9.14292102 4 A2 0.51499416 1.84622548 1.96286677 2.38080688 7.46762276 8.94369952 E(LUMO) : 0.01773331 au (symmetry 2) - E(HOMO) : -0.46897993 au (symmetry 1) ------------------------------------------ gap : 0.48671324 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.392 0.089 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.033396562834 @ Nuclear repulsion: 12.857142857143 @ Electronic energy: -136.890539419977 @ Final gradient norm: 0.000000590159 Date and time (Linux) : Wed Oct 9 16:31:09 2019 Host name : nazare086.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 0.0001 0.9984 -0.0024 0.0039 0.0047 0.0036 0.0026 2 B :s 0.0003 -0.0086 0.0617 -0.6847 0.7609 0.3357 0.3402 3 B :s -0.0001 0.0023 -0.0050 -0.0249 0.0183 0.1295 1.0690 4 B :s 0.0003 -0.0018 -0.0029 0.1613 0.0042 -0.4541 -4.6988 5 B :pz -0.0002 0.0088 0.0555 -0.1204 -0.4055 0.7769 -0.2236 6 B :pz 0.0009 -0.0069 -0.0154 0.0204 0.0029 -0.4214 -0.1560 7 B :pz 0.0004 -0.0028 -0.0095 0.0559 0.0672 0.6663 0.1287 8 B :dxx -0.0000 0.0006 -0.0022 -0.0000 0.0061 0.0210 0.1478 9 B :dyy -0.0000 0.0006 -0.0022 -0.0000 0.0061 0.0210 0.1478 10 B :dzz -0.0001 0.0007 0.0046 -0.0141 -0.0115 0.0129 0.1410 11 B :dxx -0.0001 0.0017 -0.0049 -0.0098 0.0056 0.1125 0.7888 12 B :dyy -0.0001 0.0017 -0.0049 -0.0098 0.0056 0.1125 0.7888 13 B :dzz 0.0002 0.0010 0.0035 -0.0177 -0.0144 0.0720 0.8497 14 B :fxxz -0.0001 0.0001 -0.0002 0.0010 0.0018 0.0312 0.0080 15 B :fyyz -0.0001 0.0001 -0.0002 0.0010 0.0018 0.0312 0.0080 16 B :fzzz -0.0000 -0.0001 0.0032 -0.0051 -0.0021 0.0290 0.0111 17 F :s 0.9949 -0.0000 -0.0077 0.0042 0.0025 -0.0044 0.0014 18 F :s -0.0177 0.0002 0.9447 0.1507 -0.0051 -0.2018 0.0892 19 F :s 0.0062 -0.0003 0.0008 -0.0044 -0.0014 0.0598 -0.0334 20 F :s 0.0003 0.0021 0.0243 0.0539 -0.0080 -0.5413 0.2566 21 F :pz -0.0012 -0.0001 -0.0158 0.6489 0.5502 0.3495 -0.0093 22 F :pz 0.0001 -0.0007 -0.0169 0.0037 -0.0065 -0.0391 -0.0097 23 F :pz 0.0009 -0.0010 -0.0003 0.0198 0.0495 0.1337 0.0453 27 F :dxx 0.0026 -0.0003 -0.0000 -0.0011 0.0009 0.0462 -0.0295 28 F :dyy 0.0026 -0.0003 -0.0000 -0.0011 0.0009 0.0462 -0.0295 29 F :dzz 0.0025 0.0000 0.0033 -0.0130 -0.0063 0.0494 -0.0198 Orbital 8 9 10 11 12 13 14 1 B :s 0.0354 -0.0000 0.1563 0.4660 0.1409 -0.0682 0.0266 2 B :s 0.3413 0.0000 0.9073 2.7027 0.5569 -0.3496 0.0384 3 B :s 0.2054 -0.0000 -0.3239 -1.3776 0.0898 0.1384 0.2544 4 B :s -1.1343 0.0000 0.8000 3.0426 -1.0694 -0.6282 -0.3171 5 B :pz 0.4897 -0.0000 0.3324 -0.4791 -0.5059 -3.0837 -3.8519 6 B :pz 1.3834 0.0000 0.1386 0.1961 0.8672 4.3208 6.8305 7 B :pz -1.5810 0.0000 0.2253 0.0031 -0.4074 -0.0042 1.2187 8 B :dxx 0.0251 -0.0218 -0.0356 -0.1904 0.0021 0.0318 0.0295 9 B :dyy 0.0251 0.0218 -0.0356 -0.1904 0.0021 0.0318 0.0295 10 B :dzz 0.0304 0.0000 -0.0838 -0.1716 0.0293 -0.0436 0.0517 11 B :dxx 0.1835 0.5113 -0.6057 -1.1967 0.2396 0.1293 0.0870 12 B :dyy 0.1835 -0.5113 -0.6057 -1.1967 0.2396 0.1293 0.0870 13 B :dzz 0.0353 0.0000 0.5473 -1.6022 -0.1671 -0.0783 1.1458 14 B :fxxz -0.0782 0.0018 -0.0062 -0.0214 -0.0654 -0.2601 -0.3294 15 B :fyyz -0.0782 -0.0018 -0.0062 -0.0214 -0.0654 -0.2601 -0.3294 16 B :fzzz -0.0988 0.0000 0.0247 -0.0395 0.0006 -0.3841 -0.3766 17 F :s -0.0059 0.0000 0.0475 -0.0234 0.0197 -0.0543 0.0918 18 F :s -0.0239 0.0000 -0.0825 0.0392 -0.1397 -0.4730 0.5213 19 F :s -0.1098 0.0000 -0.0552 0.0294 -0.4165 -0.6054 0.7526 20 F :s 0.8310 -0.0000 -0.7202 0.4497 2.0912 3.3457 -5.3002 21 F :pz 0.3033 -0.0000 0.0946 -0.0552 -0.2625 0.0460 0.0732 22 F :pz 0.0223 0.0000 -0.2360 0.1612 -1.0873 0.6235 -0.7763 23 F :pz -0.0078 0.0000 0.7858 -0.6216 1.1843 -0.8564 2.1057 24 F :dxx -0.0098 0.0005 -0.0137 0.0071 -0.0416 -0.0470 0.0561 25 F :dyy -0.0098 -0.0005 -0.0137 0.0071 -0.0416 -0.0470 0.0561 26 F :dzz -0.0092 -0.0000 -0.0036 0.0022 -0.0385 -0.0551 0.0629 27 F :dxx -0.0933 0.0060 -0.0127 0.0037 -0.3053 -0.4509 0.5522 28 F :dyy -0.0933 -0.0060 -0.0127 0.0037 -0.3053 -0.4509 0.5522 29 F :dzz -0.0682 0.0000 -0.0497 0.0324 -0.2942 -0.4912 0.6404 30 F :fxxz 0.0013 -0.0003 0.0147 -0.0102 0.0751 -0.0369 0.0512 31 F :fyyz 0.0013 0.0003 0.0147 -0.0102 0.0751 -0.0369 0.0512 32 F :fzzz -0.0013 0.0000 0.0162 -0.0107 0.0750 -0.0386 0.0509 Orbital 15 8 B :dxx 0.0227 9 B :dyy -0.0227 11 B :dxx -0.0217 12 B :dyy 0.0217 14 B :fxxz 0.4818 15 B :fyyz -0.4818 27 F :dxx 0.1079 28 F :dyy -0.1079 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.0916 -0.8314 0.2418 0.1061 0.2486 4.6031 0.1215 2 B :px 0.0108 0.1974 1.7534 -0.2129 -0.4486 -6.9042 -0.3238 3 B :px -0.0121 -0.3492 -1.4559 0.1021 -0.3245 -0.5801 0.0412 4 B :dxz -0.0064 -0.0032 0.0054 -0.0369 -0.0027 0.0043 0.3878 5 B :dxz -0.0298 0.0247 0.0134 1.0610 -0.4607 -0.0152 -0.2230 6 B :fxxx 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974 7 B :fxyy 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974 8 B :fxzz -0.0067 -0.0117 -0.1168 0.0108 0.0202 0.4805 0.5377 9 F :px -0.9393 0.2015 0.0274 -0.2287 -0.2659 0.0572 -0.1906 10 F :px 0.0168 -0.0452 -0.0532 -0.1071 -1.3785 0.0653 0.2639 11 F :px -0.0559 0.0739 0.0717 -0.0511 1.6626 -0.0448 -0.0661 13 F :dxz 0.0115 0.0053 -0.0045 -0.0019 0.0365 0.0180 -0.3704 14 F :fxxx -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218 15 F :fxyy -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218 16 F :fxzz -0.0026 0.0032 0.0042 0.0076 0.0951 -0.0035 -0.0123 Orbital 8 9 10 11 1 B :px -0.0000 0.0217 -0.3322 0.4548 2 B :px -0.0000 -0.1960 5.5099 -0.6928 3 B :px 0.0000 0.0923 -0.6428 -0.1573 4 B :dxz 0.0000 -1.1504 -0.0398 0.0453 5 B :dxz -0.0000 0.6972 0.0554 -0.3656 6 B :fxxx -0.2041 -0.0197 -0.8585 0.1304 7 B :fxyy 0.6124 -0.0197 -0.8585 0.1304 8 B :fxzz -0.0000 0.2230 -0.8146 -0.3662 9 F :px 0.0000 0.0125 0.0076 -0.0507 10 F :px -0.0000 0.0225 -0.0396 -0.0945 11 F :px 0.0000 -0.2697 -0.0502 0.4339 13 F :dxz -0.0000 -0.1070 0.0330 -0.9924 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.0916 -0.8314 0.2418 0.1061 0.2486 4.6031 0.1215 2 B :py 0.0108 0.1974 1.7534 -0.2129 -0.4486 -6.9042 -0.3238 3 B :py -0.0121 -0.3492 -1.4559 0.1021 -0.3245 -0.5801 0.0412 4 B :dyz -0.0064 -0.0032 0.0054 -0.0369 -0.0027 0.0043 0.3878 5 B :dyz -0.0298 0.0247 0.0134 1.0610 -0.4607 -0.0152 -0.2230 6 B :fxxy 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974 7 B :fyyy 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974 8 B :fyzz -0.0067 -0.0117 -0.1168 0.0108 0.0202 0.4805 0.5377 9 F :py -0.9393 0.2015 0.0274 -0.2287 -0.2659 0.0572 -0.1906 10 F :py 0.0168 -0.0452 -0.0532 -0.1071 -1.3785 0.0653 0.2639 11 F :py -0.0559 0.0739 0.0717 -0.0511 1.6626 -0.0448 -0.0661 13 F :dyz 0.0115 0.0053 -0.0045 -0.0019 0.0365 0.0180 -0.3704 14 F :fxxy -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218 15 F :fyyy -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218 16 F :fyzz -0.0026 0.0032 0.0042 0.0076 0.0951 -0.0035 -0.0123 Orbital 8 9 10 11 1 B :py 0.0000 0.0217 -0.3322 0.4548 2 B :py -0.0000 -0.1960 5.5099 -0.6928 3 B :py 0.0000 0.0923 -0.6428 -0.1573 4 B :dyz -0.0000 -1.1504 -0.0398 0.0453 5 B :dyz 0.0000 0.6972 0.0554 -0.3656 6 B :fxxy 0.6124 -0.0197 -0.8585 0.1304 7 B :fyyy -0.2041 -0.0197 -0.8585 0.1304 8 B :fyzz 0.0000 0.2230 -0.8146 -0.3662 9 F :py -0.0000 0.0125 0.0076 -0.0507 10 F :py 0.0000 0.0225 -0.0396 -0.0945 11 F :py -0.0000 -0.2697 -0.0502 0.4339 13 F :dyz 0.0000 -0.1070 0.0330 -0.9924 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0436 0.0454 1.1916 0.1156 -0.0061 -0.0127 2 B :dxy 1.0225 -0.0434 -0.6146 -0.1300 0.0190 0.0315 3 B :fxyz 0.0035 0.9636 -0.0118 -0.2723 0.0355 0.0318 4 F :dxy 0.0010 -0.0070 0.0012 -0.0106 -0.0130 1.1595 5 F :dxy 0.0120 0.2158 -0.0760 0.9836 0.0062 -0.5790 6 F :fxyz -0.0007 -0.0090 -0.0000 -0.0005 1.0004 0.0124 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 16:31:09 2019 Host name : nazare086.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 -26.2266 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8290 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 : -124.3720581013427591 Iter. 1: Coupled cluster CC2 energy : -124.3712254165588860 Iter. 2: Coupled cluster CC2 energy : -124.3791093537594321 Iter. 3: Coupled cluster CC2 energy : -124.3839283829909448 Iter. 4: Coupled cluster CC2 energy : -124.3855361542054112 Iter. 5: Coupled cluster CC2 energy : -124.3859717523469612 Iter. 6: Coupled cluster CC2 energy : -124.3862435414572474 Iter. 7: Coupled cluster CC2 energy : -124.3863484821173984 Iter. 8: Coupled cluster CC2 energy : -124.3863384584093694 Iter. 9: Coupled cluster CC2 energy : -124.3863362049249304 Iter. 10: Coupled cluster CC2 energy : -124.3863364341320050 Iter. 11: Coupled cluster CC2 energy : -124.3863354960990222 Iter. 12: Coupled cluster CC2 energy : -124.3863349097790234 Iter. 13: Coupled cluster CC2 energy : -124.3863343262933085 Iter. 14: Coupled cluster CC2 energy : -124.3863338945794226 Iter. 15: Coupled cluster CC2 energy : -124.3863337640286062 Iter. 16: Coupled cluster CC2 energy : -124.3863336697010595 Iter. 17: Coupled cluster CC2 energy : -124.3863336738751997 CC2 energy converged to within 0.10D-07 is -124.386333673875 Final 2-norm of the CC vector function: 1.53071745D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0333965628 Total MP2 energy: -124.3720581013 Total CC2 energy: -124.3863336739 +--------------------------------------------+ ! 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. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1805051219 4.9117942248 2 0.1825621876 4.9677698290 3 0.3204015758 8.7185703796 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.205828551940130 @@ 1 2 -124.203771486273226 @@ 1 3 -124.065932098110039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1235 % Double Excitation Contribution : 13.8765 % ||T1||/||T2|| : 2.4913 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 | | 0.632400 | | 3 3 | 1 1 | 97 | | 0.632400 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.083348 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.083348 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.114578 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.194100 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.114578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.185606 Printed all double excitations greater than 0.074502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1043 % Double Excitation Contribution : 10.8957 % ||T1||/||T2|| : 2.8597 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 | | 0.652957 | | 3 3 | 1 1 | 97 | | -0.652957 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067138 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.088509 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.067138 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.088509 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.117432 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.117432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.188790 Printed all double excitations greater than 0.066017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0410 % Double Excitation Contribution : 6.9590 % ||T1||/||T2|| : 3.6565 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 | | 0.918238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.102224 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.070632 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.082943 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.082943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052760 -------------------------- 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. 82 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1785741780 4.8592505666 2 0.1824138548 4.9637334884 3 0.2185027968 5.9457635554 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.207759495909798 @@ 1 2 -124.203919819067863 @@ 1 3 -124.167830877049852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7001 % Double Excitation Contribution (+/-): 2.2990 % / 2.0009 % ||T1||/||T2|| : 4.7177 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 | | 0.675293 | | 3 3 | 1 1 | 97 | | 0.675293 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.047140 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.043706 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.047140 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.043706 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.092544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4244 % Double Excitation Contribution (+/-): 1.4003 % / 3.1753 % ||T1||/||T2|| : 4.5667 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 | | -0.675794 | | 3 3 | 1 1 | 97 | | 0.675794 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.046305 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.045624 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.046305 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.045624 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.102560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9601 % Double Excitation Contribution (+/-): 0.3128 % / 0.7271 % ||T1||/||T2|| : 9.7553 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 | | 0.907605 | | 1 1 | 3 3 | 57 | | 0.354349 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.024719 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.029532 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.024719 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.029532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020395 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1822696054 4.9598082612 2 0.2838241243 7.7232472934 3 0.3510671556 9.5530232555 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.204064068516018 @@ 2 2 -124.102509549610161 @@ 2 3 -124.035266518239823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0609 % Double Excitation Contribution : 7.9391 % ||T1||/||T2|| : 3.4053 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 | | 0.266954 | | 2 1 | 1 3 | 31 | | 0.894520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.098638 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065438 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.089807 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.057390 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.059087 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.079620 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.063754 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.057399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191897 Printed all double excitations greater than 0.056353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1936 % Double Excitation Contribution : 9.8064 % ||T1||/||T2|| : 3.0327 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 | | 0.898135 | | 1 2 | 3 1 | 48 | | 0.241992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 11 3 3 | 31 65 | 5023 | 0.077757 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.134953 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.113940 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.114151 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.070627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.189941 Printed all double excitations greater than 0.062630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8889 % Double Excitation Contribution : 7.1111 % ||T1||/||T2|| : 3.6142 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 | | 0.887657 | | 2 1 | 1 3 | 31 | | -0.308657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.054189 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.097430 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065219 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.092796 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.076859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.192758 Printed all double excitations greater than 0.053333 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1068251755 2.9068608932 2 0.2651589366 7.2153417009 3 0.2752360749 7.4895545837 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.279508498398357 @@ 2 2 -124.121174737261541 @@ 2 3 -124.111097598934293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1545 % Double Excitation Contribution (+/-): 0.2021 % / 0.6433 % ||T1||/||T2|| : 10.8296 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 | | 0.936260 | | 2 1 | 2 3 | 32 | | -0.280442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.018478 | | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.018729 | | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.018427 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.019298 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.023832 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.019791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0407 % Double Excitation Contribution (+/-): 0.7486 % / 2.2107 % ||T1||/||T2|| : 5.7264 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 | | 0.669855 | | 2 1 | 1 2 | 16 | | -0.645662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.044573 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.036879 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.041274 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.035262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7374 % Double Excitation Contribution (+/-): 0.7831 % / 2.4794 % ||T1||/||T2|| : 5.4453 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 | | 0.691015 | | 2 1 | 1 2 | 16 | | 0.624891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.036807 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.050763 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.038306 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.043086 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.037259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036125 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1822696054 4.9598082612 2 0.2838241243 7.7232472934 3 0.3510671556 9.5530232555 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.204064068516018 @@ 3 2 -124.102509549610161 @@ 3 3 -124.035266518239823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0609 % Double Excitation Contribution : 7.9391 % ||T1||/||T2|| : 3.4053 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 | | 0.266954 | | 3 1 | 1 3 | 31 | | 0.894520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.098638 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065438 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.079620 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.057390 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.089807 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.059087 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.057399 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.063754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191897 Printed all double excitations greater than 0.056353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1936 % Double Excitation Contribution : 9.8064 % ||T1||/||T2|| : 3.0327 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 | | 0.898135 | | 1 3 | 3 1 | 54 | | 0.241992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.114151 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.070627 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.113940 | | 1 1 3 1 | 22 19 1 3 | 73 73 | 5689 | 0.077757 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.134953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.189941 Printed all double excitations greater than 0.062630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8889 % Double Excitation Contribution : 7.1111 % ||T1||/||T2|| : 3.6142 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 | | 0.887657 | | 3 1 | 1 3 | 31 | | -0.308657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.054189 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.097430 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065219 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.076859 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.092796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.192758 Printed all double excitations greater than 0.053333 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1068251755 2.9068608932 2 0.2651589366 7.2153417009 3 0.2752360749 7.4895545837 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.279508498398357 @@ 3 2 -124.121174737261541 @@ 3 3 -124.111097598934293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1545 % Double Excitation Contribution (+/-): 0.2021 % / 0.6433 % ||T1||/||T2|| : 10.8296 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 | | 0.936260 | | 3 1 | 2 3 | 32 | | -0.280442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.018478 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.023832 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.018427 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.018729 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.019791 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.019298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0407 % Double Excitation Contribution (+/-): 0.7486 % / 2.2107 % ||T1||/||T2|| : 5.7264 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 | | 0.669855 | | 3 1 | 1 2 | 16 | | -0.645662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.035262 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.041274 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.044573 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.036879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7374 % Double Excitation Contribution (+/-): 0.7831 % / 2.4794 % ||T1||/||T2|| : 5.4453 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 | | 0.691015 | | 3 1 | 1 2 | 16 | | 0.624891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.037259 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.036807 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.043086 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.050763 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.038306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036125 ******************************************************************************* -------------------------- 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. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1825612091 4.9677432023 2 0.1845897451 5.0229424753 3 0.4807664561 13.0823207534 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.203772464788486 @@ 4 2 -124.201743928767442 @@ 4 3 -123.905567217732653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6591 % Double Excitation Contribution : 13.3409 % ||T1||/||T2|| : 2.5487 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 | | 0.643921 | | 3 2 | 1 1 | 19 | | 0.643953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.119901 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.111715 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.119896 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.111720 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.087285 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.087288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.186182 Printed all double excitations greater than 0.073050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4302 % Double Excitation Contribution : 12.5698 % ||T1||/||T2|| : 2.6373 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 | | 0.646909 | | 3 2 | 1 1 | 19 | | -0.646837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.107538 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.107552 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.107552 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.107539 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.087798 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.087788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.187008 Printed all double excitations greater than 0.070908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3235 % Double Excitation Contribution : 12.6765 % ||T1||/||T2|| : 2.6246 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 | | 0.643990 | | 3 2 | 2 1 | 20 | | 0.643945 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.092634 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.104417 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.114329 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.114333 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.104414 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.092637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.186894 Printed all double excitations greater than 0.071208 ******************************************************************************* -------------------------- 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. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1824134279 4.9637218710 2 0.1842673390 5.0141693587 3 0.4815991408 13.1049792560 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.203920245999470 @@ 4 2 -124.202066334883014 @@ 4 3 -123.904734533057024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4244 % Double Excitation Contribution (+/-): 1.4003 % / 3.1753 % ||T1||/||T2|| : 4.5667 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 | | 0.675652 | | 3 2 | 1 1 | 19 | | 0.675934 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053445 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.049114 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053421 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.049136 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.046294 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.045614 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.046313 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.045632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1438 % Double Excitation Contribution (+/-): 1.4200 % / 3.4361 % ||T1||/||T2|| : 4.4263 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 | | 0.675019 | | 3 2 | 1 1 | 19 | | -0.674892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.060369 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051782 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.060379 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.051773 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.046393 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.045782 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.046385 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.045773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195083 Printed all double excitations greater than 0.044073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9317 % Double Excitation Contribution (+/-): 1.7219 % / 3.3464 % ||T1||/||T2|| : 4.3279 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 | | 0.672308 | | 3 2 | 2 1 | 20 | | 0.671990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.046752 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.048378 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.045446 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.053542 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.045424 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.058691 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.058718 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.053517 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.046774 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.048401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045026 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 : -124.3863336738751997 Iter. 1: Coupled cluster CCSD energy : -124.3672616458128175 Iter. 2: Coupled cluster CCSD energy : -124.3767199417067104 Iter. 3: Coupled cluster CCSD energy : -124.3846863180666844 Iter. 4: Coupled cluster CCSD energy : -124.3839166374796008 Iter. 5: Coupled cluster CCSD energy : -124.3841495374466746 Iter. 6: Coupled cluster CCSD energy : -124.3839006684549418 Iter. 7: Coupled cluster CCSD energy : -124.3837851515843340 Iter. 8: Coupled cluster CCSD energy : -124.3837883336994565 Iter. 9: Coupled cluster CCSD energy : -124.3837982066713295 Iter. 10: Coupled cluster CCSD energy : -124.3837955724103210 Iter. 11: Coupled cluster CCSD energy : -124.3837973739351810 Iter. 12: Coupled cluster CCSD energy : -124.3837971693731959 Iter. 13: Coupled cluster CCSD energy : -124.3837973470623552 Iter. 14: Coupled cluster CCSD energy : -124.3837968812652406 Iter. 15: Coupled cluster CCSD energy : -124.3837968248841861 Iter. 16: Coupled cluster CCSD energy : -124.3837969134602872 Iter. 17: Coupled cluster CCSD energy : -124.3837968985115197 Iter. 18: Coupled cluster CCSD energy : -124.3837969071572047 CCSD energy converged to within 0.10D-07 is -124.383796907157 Final 2-norm of the CC vector function: 8.35993898D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0333965628 Total RSTAR energy: -124.3863336739 Total CCSD energy: -124.3837969072 +--------------------------------------------+ ! 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 0.2272021231 6.1824842653 2 0.2409612231 6.5568884210 3 0.3392891889 9.2325284773 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.156594784044515 @@ 1 2 -124.142835684074257 @@ 1 3 -124.044507718263731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0227 % Double Excitation Contribution : 7.9773 % ||T1||/||T2|| : 3.3964 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 | | 0.665147 | | 3 3 | 1 1 | 97 | | -0.665147 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.086722 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.086722 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.058774 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.058774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.056488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9702 % Double Excitation Contribution : 8.0298 % ||T1||/||T2|| : 3.3843 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 | | 0.344367 | | 2 2 | 1 1 | 82 | | 0.604320 | | 3 3 | 1 1 | 97 | | 0.604320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.075266 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.065396 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.065396 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.081332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.191802 Printed all double excitations greater than 0.056674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6902 % Double Excitation Contribution : 8.3098 % ||T1||/||T2|| : 3.3218 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 | | 0.833427 | | 2 2 | 1 1 | 82 | | -0.283750 | | 3 3 | 1 1 | 97 | | -0.283750 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.096819 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.072963 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.058157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057653 -------------------------- 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 0.2143025818 5.8314698916 2 0.2205073819 6.0003110892 3 0.2237236576 6.0878304043 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.169494325320073 @@ 1 2 -124.163289525286359 @@ 1 3 -124.160073249540773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0006 % Double Excitation Contribution (+/-): 0.8186 % / 1.1808 % ||T1||/||T2|| : 7.0010 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 | | -0.627097 | | 1 1 | 3 3 | 57 | | -0.256286 | | 2 2 | 1 1 | 82 | | 0.482639 | | 3 3 | 1 1 | 97 | | 0.482639 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.034834 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.034834 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.029009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2454 % Double Excitation Contribution (+/-): 0.4269 % / 1.3277 % ||T1||/||T2|| : 7.4829 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 | | 0.724376 | | 1 1 | 3 3 | 57 | | 0.289666 | | 2 2 | 1 1 | 82 | | 0.408206 | | 3 3 | 1 1 | 97 | | 0.408206 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.027750 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.030495 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.027750 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.030495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0900 % Double Excitation Contribution (+/-): 0.8673 % / 2.0426 % ||T1||/||T2|| : 5.7762 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 | | -0.682673 | | 3 3 | 1 1 | 97 | | 0.682673 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.042810 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.045627 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.042810 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.045627 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.047584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034117 ******************************************************************************* -------------------------- 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 0.1916725768 5.2156761307 2 0.2882773653 7.8444261457 3 0.3530161734 9.6060587268 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.192124330323679 @@ 2 2 -124.095519541876712 @@ 2 3 -124.030780733753915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2633 % Double Excitation Contribution : 7.7367 % ||T1||/||T2|| : 3.4533 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 | | 0.229179 | | 2 1 | 1 3 | 31 | | 0.903986 | | 2 1 | 2 3 | 32 | | -0.195009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.123738 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.080727 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.076221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192108 Printed all double excitations greater than 0.055630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8887 % Double Excitation Contribution : 9.1113 % ||T1||/||T2|| : 3.1584 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 | | 0.886634 | | 1 2 | 3 1 | 48 | | 0.283338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.079511 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.061077 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.143794 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.080105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.190671 Printed all double excitations greater than 0.060370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5165 % Double Excitation Contribution : 13.4835 % ||T1||/||T2|| : 2.5331 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 | | 0.873088 | | 2 1 | 1 3 | 31 | | -0.235078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.232906 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.130363 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.085889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.186028 Printed all double excitations greater than 0.073440 ******************************************************************************* -------------------------- 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 0.1163004354 3.1646958318 2 0.2701470770 7.3510759059 3 0.2829099495 7.6983713338 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.267496471746327 @@ 2 2 -124.113649830141824 @@ 2 3 -124.100886957613753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1608 % Double Excitation Contribution (+/-): 0.1228 % / 0.7164 % ||T1||/||T2|| : 10.8702 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 | | 0.934327 | | 2 1 | 2 3 | 32 | | -0.280643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.019907 | | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029617 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.021213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5247 % Double Excitation Contribution (+/-): 0.3724 % / 2.1030 % ||T1||/||T2|| : 6.2768 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 | | 0.807366 | | 1 2 | 3 1 | 48 | | 0.265799 | | 2 1 | 1 2 | 16 | | -0.441319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.044666 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.032615 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.052377 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | -0.033559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.031466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8229 % Double Excitation Contribution (+/-): 0.4094 % / 2.7678 % ||T1||/||T2|| : 5.5204 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 | | 0.480415 | | 2 1 | 1 2 | 16 | | 0.792571 | | 2 1 | 2 2 | 17 | | -0.206986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.056962 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.036628 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.068010 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.042188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035649 ******************************************************************************* -------------------------- 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 0.1916725768 5.2156761307 2 0.2882773653 7.8444261457 3 0.3530161734 9.6060587268 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.192124330323679 @@ 3 2 -124.095519541876698 @@ 3 3 -124.030780733753915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2633 % Double Excitation Contribution : 7.7367 % ||T1||/||T2|| : 3.4533 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 | | 0.229179 | | 3 1 | 1 3 | 31 | | 0.903986 | | 3 1 | 2 3 | 32 | | -0.195009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.123738 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.080727 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.076221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192108 Printed all double excitations greater than 0.055630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8887 % Double Excitation Contribution : 9.1113 % ||T1||/||T2|| : 3.1584 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 | | 0.886634 | | 1 3 | 3 1 | 54 | | 0.283338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.143794 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.080105 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.061077 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.079511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.190671 Printed all double excitations greater than 0.060370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5165 % Double Excitation Contribution : 13.4835 % ||T1||/||T2|| : 2.5331 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 | | 0.873088 | | 3 1 | 1 3 | 31 | | -0.235078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.232906 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.130363 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.085889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.186028 Printed all double excitations greater than 0.073440 ******************************************************************************* -------------------------- 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 0.1163004354 3.1646958318 2 0.2701470770 7.3510759059 3 0.2829099495 7.6983713338 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.267496471746327 @@ 3 2 -124.113649830141824 @@ 3 3 -124.100886957613753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1608 % Double Excitation Contribution (+/-): 0.1228 % / 0.7164 % ||T1||/||T2|| : 10.8702 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 | | 0.934327 | | 3 1 | 2 3 | 32 | | -0.280643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.019907 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029617 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.021213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5247 % Double Excitation Contribution (+/-): 0.3724 % / 2.1030 % ||T1||/||T2|| : 6.2768 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 | | 0.807366 | | 1 3 | 3 1 | 54 | | 0.265799 | | 3 1 | 1 2 | 16 | | -0.441319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.044666 | | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.052377 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | -0.033559 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.032615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.031466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8229 % Double Excitation Contribution (+/-): 0.4094 % / 2.7678 % ||T1||/||T2|| : 5.5204 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 | | 0.480415 | | 3 1 | 1 2 | 16 | | 0.792571 | | 3 1 | 2 2 | 17 | | -0.206986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.056962 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.036628 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.068010 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.042188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035649 ******************************************************************************* -------------------------- 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 0.2272011808 6.1824586247 2 0.2288876381 6.2283494611 3 0.4182572543 11.3813588448 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.156595726322024 @@ 4 2 -124.154909269064362 @@ 4 3 -123.965539652876160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3055 % Double Excitation Contribution : 8.6945 % ||T1||/||T2|| : 3.2406 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 | | 0.662549 | | 3 2 | 1 1 | 19 | | 0.662549 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.061746 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.061746 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.086385 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.086385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.191108 Printed all double excitations greater than 0.058973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0260 % Double Excitation Contribution : 7.9740 % ||T1||/||T2|| : 3.3972 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 | | 0.665184 | | 3 2 | 1 1 | 19 | | -0.665184 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.087289 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.087289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.191860 Printed all double excitations greater than 0.056477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9426 % Double Excitation Contribution : 92.0574 % ||T1||/||T2|| : 0.2937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.260934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.261219 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.261219 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.800297 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.210052 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.210052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.056365 Printed all double excitations greater than 0.191893 ******************************************************************************* -------------------------- 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 0.2237201288 6.0877343811 2 0.2271449228 6.1809277655 3 0.3903887988 10.6230195954 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.160076778327792 @@ 4 2 -124.156651984362668 @@ 4 3 -123.993408108356306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0898 % Double Excitation Contribution (+/-): 0.8672 % / 2.0430 % ||T1||/||T2|| : 5.7760 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 | | 0.682668 | | 3 2 | 1 1 | 19 | | 0.682669 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.042801 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.045638 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.042801 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.045638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197068 Printed all double excitations greater than 0.034119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8505 % Double Excitation Contribution (+/-): 0.8676 % / 2.2819 % ||T1||/||T2|| : 5.5454 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 | | 0.682338 | | 3 2 | 1 1 | 19 | | -0.682338 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.042643 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.045617 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.042643 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.045617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8235 % Double Excitation Contribution (+/-): 5.7269 % / 91.4496 % ||T1||/||T2|| : 0.1705 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 | | 0.117246 | | 3 2 | 1 1 | 19 | | -0.117246 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.215946 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.213741 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.215946 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.816319 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.231563 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.231563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.033607 Printed all double excitations greater than 0.197156 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 : -124.3837969071572047 Iter. 1: Coupled cluster CC3 energy : -124.4016464641983930 Iter. 2: Coupled cluster CC3 energy : -124.4003820281709380 Iter. 3: Coupled cluster CC3 energy : -124.4019967675345981 Iter. 4: Coupled cluster CC3 energy : -124.4028841062242492 Iter. 5: Coupled cluster CC3 energy : -124.4029586544367874 Iter. 6: Coupled cluster CC3 energy : -124.4028629355222790 Iter. 7: Coupled cluster CC3 energy : -124.4028951162427461 Iter. 8: Coupled cluster CC3 energy : -124.4028958032019005 Iter. 9: Coupled cluster CC3 energy : -124.4028963793847424 Iter. 10: Coupled cluster CC3 energy : -124.4028975744498524 Iter. 11: Coupled cluster CC3 energy : -124.4028978142323894 Iter. 12: Coupled cluster CC3 energy : -124.4028978119469286 CC3 energy converged to within 0.10D-07 is -124.402897811947 Final 2-norm of the CC vector function: 2.68416498D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0333965628 Total RSTAR energy: -124.3837969072 Total CC3 energy: -124.4028978119 +--------------------------------------------+ ! 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= 0.339289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1928274753 5.2471025170 2 0.1948334817 5.3016887277 3 0.3267084698 8.8901896953 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.210070336633635 @@ 1 2 -124.208064330238770 @@ 1 3 -124.076189342187504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8917 % Double Excitation Contribution : 25.1083 % ||T1||/||T2|| : 1.7271 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 | | 0.238461 | | 2 2 | 1 1 | 82 | | 0.560754 | | 3 3 | 1 1 | 97 | | 0.560754 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.137047 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.137047 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.141609 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.273626 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.141609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.173080 Printed all double excitations greater than 0.100216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4764 % Double Excitation Contribution : 18.5236 % ||T1||/||T2|| : 2.0973 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 | | 0.622200 | | 3 3 | 1 1 | 97 | | -0.622200 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.150809 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.088183 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.150809 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.088183 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.139285 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.139285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.180529 Printed all double excitations greater than 0.086078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0629 % Double Excitation Contribution : 13.9371 % ||T1||/||T2|| : 2.4850 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 | | 0.875163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.147329 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.102320 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.086944 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.086944 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.083640 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.075153 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.075153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9119 Printed all single excitations greater than 0.185540 Printed all double excitations greater than 0.074665 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= 0.326708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193606 5.268293 2 0.195238 5.312691 3 0.326855 8.894170 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= 0.326855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193598 5.268058 2 0.195235 5.312617 3 0.326853 8.894119 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.076044924917397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2311 % Double Excitation Contribution : 24.7689 % ||T1||/||T2|| : 1.7428 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 | | 0.239341 | | 2 2 | 1 1 | 82 | | 0.562033 | | 3 3 | 1 1 | 97 | | 0.562033 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.136134 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.136134 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.140353 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.270575 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.140353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.173472 Printed all double excitations greater than 0.099537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6243 % Double Excitation Contribution : 18.3757 % ||T1||/||T2|| : 2.1076 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 | | 0.622805 | | 3 3 | 1 1 | 97 | | -0.622805 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.150124 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.087891 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.150124 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.087891 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.138229 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.138229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.180692 Printed all double excitations greater than 0.085734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1420 % Double Excitation Contribution : 13.8580 % ||T1||/||T2|| : 2.4932 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 | | 0.875133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.146755 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.102036 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.086480 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.086480 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.082992 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.074784 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.074784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9115 Printed all single excitations greater than 0.185625 Printed all double excitations greater than 0.074453 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= 0.195235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198986 5.414681 2 0.200523 5.456505 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= 0.200523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198853 5.411065 2 0.200280 5.449891 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= 0.200280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198856 5.411152 2 0.200289 5.450154 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.202608313800866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9227 % Double Excitation Contribution : 17.0773 % ||T1||/||T2|| : 2.2036 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 | | 0.628101 | | 3 3 | 1 1 | 97 | | -0.628101 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.143761 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085119 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.143761 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085119 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.128987 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.128987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.182124 Printed all double excitations greater than 0.082649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0683 % Double Excitation Contribution : 21.9317 % ||T1||/||T2|| : 1.8867 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 | | 0.247444 | | 2 2 | 1 1 | 82 | | 0.572457 | | 3 3 | 1 1 | 97 | | 0.572457 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.128000 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.128000 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.129355 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.244218 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.129355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9179 Printed all single excitations greater than 0.176713 Printed all double excitations greater than 0.093663 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198896 5.412233 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.204001892139061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9366 % Double Excitation Contribution : 17.0634 % ||T1||/||T2|| : 2.2047 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 | | 0.628153 | | 3 3 | 1 1 | 97 | | -0.628153 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.143713 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085089 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.143713 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085089 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.128884 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.128884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.182139 Printed all double excitations greater than 0.082616 -------------------------- 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= 0.223724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1941207148 5.2822933540 2 0.1982361631 5.3942803986 3 0.2182957177 5.9401286460 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.208777097129072 @@ 1 2 -124.204661648841139 @@ 1 3 -124.184602094236908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6645 % Double Excitation Contribution (+/-): 3.9879 % / 3.3476 % ||T1||/||T2|| : 3.5542 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 | | 0.660362 | | 3 3 | 1 1 | 97 | | 0.660362 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.076237 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.073654 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.076237 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.073654 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.120232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192525 Printed all double excitations greater than 0.054168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3341 % Double Excitation Contribution (+/-): 2.2568 % / 5.4091 % ||T1||/||T2|| : 3.4706 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 | | -0.662535 | | 3 3 | 1 1 | 97 | | 0.662535 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.074431 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.077195 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.074431 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.077195 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.127778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192181 Printed all double excitations greater than 0.055375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1247 % Double Excitation Contribution (+/-): 0.3998 % / 1.4754 % ||T1||/||T2|| : 7.2336 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 | | 0.899827 | | 1 1 | 3 3 | 57 | | 0.356006 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.030489 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.040043 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.030489 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.040043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027388 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= 0.218296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194221 5.285035 2 0.198354 5.397474 3 0.218317 5.940721 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.184580325702512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6929 % Double Excitation Contribution (+/-): 3.9677 % / 3.3394 % ||T1||/||T2|| : 3.5617 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 | | 0.660447 | | 3 3 | 1 1 | 97 | | 0.660447 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.076108 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.073523 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.076108 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.073523 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.119738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192554 Printed all double excitations greater than 0.054063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3625 % Double Excitation Contribution (+/-): 2.2491 % / 5.3883 % ||T1||/||T2|| : 3.4775 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 | | -0.662650 | | 3 3 | 1 1 | 97 | | 0.662650 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.074288 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.077083 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.074288 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.077083 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.127306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.192211 Printed all double excitations greater than 0.055272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1264 % Double Excitation Contribution (+/-): 0.3991 % / 1.4745 % ||T1||/||T2|| : 7.2370 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 | | 0.899808 | | 1 1 | 3 3 | 57 | | 0.355990 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.030442 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.040009 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.030442 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.040009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198118 Printed all double excitations greater than 0.027376 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= 0.198354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194617 5.295799 2 0.198787 5.409267 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= 0.198787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194622 5.295930 2 0.198792 5.409412 Converged root to diff. -0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.204105574508390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7979 % Double Excitation Contribution (+/-): 3.8952 % / 3.3068 % ||T1||/||T2|| : 3.5896 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 | | 0.660761 | | 3 3 | 1 1 | 97 | | 0.660761 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.075615 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.072963 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.075615 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.072963 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.117960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192663 Printed all double excitations greater than 0.053673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4654 % Double Excitation Contribution (+/-): 2.2214 % / 5.3132 % ||T1||/||T2|| : 3.5032 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 | | -0.663071 | | 3 3 | 1 1 | 97 | | 0.663071 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.073752 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.076607 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.073752 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.076607 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.125673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.192318 Printed all double excitations greater than 0.054898 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194681 5.297533 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.208217060637352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8161 % Double Excitation Contribution (+/-): 3.8815 % / 3.3024 % ||T1||/||T2|| : 3.5944 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 | | 0.660833 | | 3 3 | 1 1 | 97 | | 0.660833 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.075516 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.072897 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.075516 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.072897 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.117637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192682 Printed all double excitations greater than 0.053606 ******************************************************************************* -------------------------- 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= 0.353016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1850997740 5.0368210688 2 0.2771785828 7.5424129112 3 0.3294887988 8.9658462963 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.217798037899911 @@ 2 2 -124.125719229153063 @@ 2 3 -124.073409013174441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0689 % Double Excitation Contribution : 12.9311 % ||T1||/||T2|| : 2.5949 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 | | 0.243849 | | 2 1 | 1 3 | 31 | | 0.872300 | | 2 1 | 2 3 | 32 | | -0.191045 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.155313 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097748 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.087670 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.089344 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.083626 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.091658 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.083179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.186621 Printed all double excitations greater than 0.071920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3920 % Double Excitation Contribution : 18.6080 % ||T1||/||T2|| : 2.0914 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 | | 0.833860 | | 1 2 | 3 1 | 48 | | 0.277530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.147546 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.131858 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.091423 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.209977 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.110333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.180435 Printed all double excitations greater than 0.086274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.6103 % Double Excitation Contribution : 29.3897 % ||T1||/||T2|| : 1.5500 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 | | 0.760186 | | 2 1 | 1 3 | 31 | | -0.275495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.297176 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.153194 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.226794 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.179557 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.118253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.168060 Printed all double excitations greater than 0.108425 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= 0.329489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185307 5.042458 2 0.277469 7.550328 3 0.330104 8.982582 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= 0.330104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185302 5.042331 2 0.277460 7.550074 3 0.330089 8.982168 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.072809213269721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2020 % Double Excitation Contribution : 12.7980 % ||T1||/||T2|| : 2.6103 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 | | 0.243406 | | 2 1 | 1 3 | 31 | | 0.873159 | | 2 1 | 2 3 | 32 | | -0.191140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.154735 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097473 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.086835 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.089067 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.082602 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.090362 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.081772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.186764 Printed all double excitations greater than 0.071549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6147 % Double Excitation Contribution : 18.3853 % ||T1||/||T2|| : 2.1069 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 | | 0.835173 | | 1 2 | 3 1 | 48 | | 0.277803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.146184 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.130244 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.089766 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.208908 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.109903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.180682 Printed all double excitations greater than 0.085756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0023 % Double Excitation Contribution : 28.9977 % ||T1||/||T2|| : 1.5648 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 | | 0.762934 | | 2 1 | 1 3 | 31 | | -0.275321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.297456 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.153505 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.223250 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.175971 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.116530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.168526 Printed all double excitations greater than 0.107699 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= 0.277460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185744 5.054350 2 0.278073 7.566763 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= 0.278073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185738 5.054179 2 0.278065 7.566537 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 -124.124832702816903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4825 % Double Excitation Contribution : 12.5175 % ||T1||/||T2|| : 2.6436 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 | | 0.242425 | | 2 1 | 1 3 | 31 | | 0.874987 | | 2 1 | 2 3 | 32 | | -0.191319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.153489 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.096874 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.085028 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.088480 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.080450 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.087659 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.078767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.187064 Printed all double excitations greater than 0.070760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0725 % Double Excitation Contribution : 17.9275 % ||T1||/||T2|| : 2.1396 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 | | 0.837865 | | 1 2 | 3 1 | 48 | | 0.278306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.143331 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.126952 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.086322 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.206708 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.108983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.181188 Printed all double excitations greater than 0.084682 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186440 5.073300 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186436 5.073177 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.216461980607548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8984 % Double Excitation Contribution : 12.1016 % ||T1||/||T2|| : 2.6951 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 | | 0.241020 | | 2 1 | 1 3 | 31 | | 0.877678 | | 2 1 | 2 3 | 32 | | -0.191603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.151557 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.095939 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.082258 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.087574 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.077167 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.083621 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.074322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.187508 Printed all double excitations greater than 0.069575 ******************************************************************************* -------------------------- 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= 0.282910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178494302 3.2068461237 2 0.2593893556 7.0583434151 3 0.2702121757 7.3528473314 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.285048381762422 @@ 2 2 -124.143508456351626 @@ 2 3 -124.132685636239671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5474 % Double Excitation Contribution (+/-): 0.2618 % / 1.1908 % ||T1||/||T2|| : 8.2365 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 | | 0.934804 | | 2 1 | 2 3 | 32 | | -0.275382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025314 | | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036679 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024695 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.027059 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.034432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6072 % Double Excitation Contribution (+/-): 1.2629 % / 6.1298 % ||T1||/||T2|| : 3.5393 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 | | 0.472564 | | 2 1 | 1 2 | 16 | | -0.771488 | | 2 1 | 2 2 | 17 | | 0.208336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.068694 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.110929 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059719 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.073897 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.088786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7361 % Double Excitation Contribution (+/-): 1.0656 % / 5.1983 % ||T1||/||T2|| : 3.8684 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 | | 0.790281 | | 1 2 | 3 1 | 48 | | 0.264119 | | 2 1 | 1 2 | 16 | | 0.444142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.057068 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.065917 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.054936 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.060723 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.079811 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.050087 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.057435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193635 Printed all double excitations greater than 0.050055 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= 0.270212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117874 3.207522 2 0.259604 7.064196 3 0.270372 7.357203 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= 0.270372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117874 3.207528 2 0.259605 7.064207 3 0.270373 7.357224 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.132524813221622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5551 % Double Excitation Contribution (+/-): 0.2599 % / 1.1850 % ||T1||/||T2|| : 8.2589 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 | | 0.934798 | | 2 1 | 2 3 | 32 | | -0.275414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025248 | | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036611 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024661 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.026906 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.034229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7126 % Double Excitation Contribution (+/-): 1.2374 % / 6.0501 % ||T1||/||T2|| : 3.5668 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 | | 0.478434 | | 2 1 | 1 2 | 16 | | -0.768353 | | 2 1 | 2 2 | 17 | | 0.207538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.068059 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.110204 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059365 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.072386 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.087238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.192575 Printed all double excitations greater than 0.053990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7700 % Double Excitation Contribution (+/-): 1.0546 % / 5.1754 % ||T1||/||T2|| : 3.8796 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 | | 0.787274 | | 1 2 | 3 1 | 48 | | 0.262949 | | 2 1 | 1 2 | 16 | | 0.450029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.057735 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.065333 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.054297 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.060100 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.079224 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.057274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.193670 Printed all double excitations greater than 0.049920 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= 0.259605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117893 3.208031 2 0.259775 7.068827 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= 0.259775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117893 3.208037 2 0.259775 7.068840 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.143122721155791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5614 % Double Excitation Contribution (+/-): 0.2582 % / 1.1804 % ||T1||/||T2|| : 8.2772 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 | | 0.934795 | | 2 1 | 2 3 | 32 | | -0.275442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025191 | | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036555 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024635 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.026790 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.034062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7938 % Double Excitation Contribution (+/-): 1.2159 % / 5.9903 % ||T1||/||T2|| : 3.5885 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 | | 0.482845 | | 2 1 | 1 2 | 16 | | -0.765969 | | 2 1 | 2 2 | 17 | | 0.206941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.067629 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.109833 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059165 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.071130 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.085913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.053689 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118139 3.214725 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118139 3.214732 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 -124.284758580424139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6360 % Double Excitation Contribution (+/-): 0.2399 % / 1.1241 % ||T1||/||T2|| : 8.5036 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 | | 0.934737 | | 2 1 | 2 3 | 32 | | -0.275828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.024572 | | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.035876 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024313 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.025429 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.031885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023358 ******************************************************************************* -------------------------- 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= 0.353016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1850997740 5.0368210688 2 0.2771785828 7.5424129112 3 0.3294887988 8.9658462963 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.217798037899911 @@ 3 2 -124.125719229153034 @@ 3 3 -124.073409013174441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0689 % Double Excitation Contribution : 12.9311 % ||T1||/||T2|| : 2.5949 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 | | 0.243849 | | 3 1 | 1 3 | 31 | | 0.872300 | | 3 1 | 2 3 | 32 | | -0.191045 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.155313 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097748 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.083626 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.089344 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.087670 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.083179 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.091658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.186621 Printed all double excitations greater than 0.071920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3920 % Double Excitation Contribution : 18.6080 % ||T1||/||T2|| : 2.0914 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 | | 0.833860 | | 1 3 | 3 1 | 54 | | 0.277530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.209977 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.110333 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.131858 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.091423 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.147546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.180435 Printed all double excitations greater than 0.086274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.6103 % Double Excitation Contribution : 29.3897 % ||T1||/||T2|| : 1.5500 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 | | 0.760186 | | 3 1 | 1 3 | 31 | | -0.275495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.297176 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.153194 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.179557 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.226794 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.118253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.168060 Printed all double excitations greater than 0.108425 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= 0.329489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185307 5.042458 2 0.277469 7.550328 3 0.330104 8.982582 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= 0.330104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185302 5.042331 2 0.277460 7.550074 3 0.330089 8.982168 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.072809213269721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2020 % Double Excitation Contribution : 12.7980 % ||T1||/||T2|| : 2.6103 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 | | 0.243406 | | 3 1 | 1 3 | 31 | | 0.873159 | | 3 1 | 2 3 | 32 | | -0.191140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.154735 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097473 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.082602 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.089067 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.086835 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.081772 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.090362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.186764 Printed all double excitations greater than 0.071549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6147 % Double Excitation Contribution : 18.3853 % ||T1||/||T2|| : 2.1069 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 | | 0.835173 | | 1 3 | 3 1 | 54 | | 0.277803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.208908 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.109903 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.130244 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.089766 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.146184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.180682 Printed all double excitations greater than 0.085756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0023 % Double Excitation Contribution : 28.9977 % ||T1||/||T2|| : 1.5648 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 | | 0.762934 | | 3 1 | 1 3 | 31 | | -0.275321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.297456 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.153505 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.175971 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.223250 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.116530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.168526 Printed all double excitations greater than 0.107699 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= 0.277460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185744 5.054350 2 0.278073 7.566763 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= 0.278073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185738 5.054179 2 0.278065 7.566537 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 -124.124832702816875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4825 % Double Excitation Contribution : 12.5175 % ||T1||/||T2|| : 2.6436 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 | | 0.242425 | | 3 1 | 1 3 | 31 | | 0.874987 | | 3 1 | 2 3 | 32 | | -0.191319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.153489 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.096874 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.080450 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.088480 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.085028 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.078767 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.087659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.187064 Printed all double excitations greater than 0.070760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0725 % Double Excitation Contribution : 17.9275 % ||T1||/||T2|| : 2.1396 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 | | 0.837865 | | 1 3 | 3 1 | 54 | | 0.278306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.206708 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.108983 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.126952 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.086322 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.143331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.181188 Printed all double excitations greater than 0.084682 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186440 5.073300 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186436 5.073177 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.216461980607548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8984 % Double Excitation Contribution : 12.1016 % ||T1||/||T2|| : 2.6951 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 | | 0.241020 | | 3 1 | 1 3 | 31 | | 0.877678 | | 3 1 | 2 3 | 32 | | -0.191603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.151557 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.095939 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.077167 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.087574 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.082258 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.074322 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.083621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.187508 Printed all double excitations greater than 0.069575 ******************************************************************************* -------------------------- 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= 0.282910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178494302 3.2068461237 2 0.2593893556 7.0583434151 3 0.2702121757 7.3528473314 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.285048381762422 @@ 3 2 -124.143508456351626 @@ 3 3 -124.132685636239657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5474 % Double Excitation Contribution (+/-): 0.2618 % / 1.1908 % ||T1||/||T2|| : 8.2365 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 | | 0.934804 | | 3 1 | 2 3 | 32 | | -0.275382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025314 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.027059 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036679 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024695 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.034432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6072 % Double Excitation Contribution (+/-): 1.2629 % / 6.1298 % ||T1||/||T2|| : 3.5393 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 | | 0.472564 | | 3 1 | 1 2 | 16 | | -0.771488 | | 3 1 | 2 2 | 17 | | 0.208336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.068694 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.110929 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059719 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.088786 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.073897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7361 % Double Excitation Contribution (+/-): 1.0656 % / 5.1983 % ||T1||/||T2|| : 3.8684 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 | | 0.790281 | | 1 3 | 3 1 | 54 | | 0.264119 | | 3 1 | 1 2 | 16 | | 0.444142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.057068 | | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.079811 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.060723 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.057435 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.065917 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.050087 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.054936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.193635 Printed all double excitations greater than 0.050055 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= 0.270212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117874 3.207522 2 0.259604 7.064196 3 0.270372 7.357203 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= 0.270372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117874 3.207528 2 0.259605 7.064207 3 0.270373 7.357224 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.132524813221607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5551 % Double Excitation Contribution (+/-): 0.2599 % / 1.1850 % ||T1||/||T2|| : 8.2589 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 | | 0.934798 | | 3 1 | 2 3 | 32 | | -0.275414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025248 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.026906 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036611 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024661 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.034229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7126 % Double Excitation Contribution (+/-): 1.2374 % / 6.0501 % ||T1||/||T2|| : 3.5668 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 | | 0.478434 | | 3 1 | 1 2 | 16 | | -0.768353 | | 3 1 | 2 2 | 17 | | 0.207538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.068059 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.110204 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059365 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.087238 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.072386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.192575 Printed all double excitations greater than 0.053990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7700 % Double Excitation Contribution (+/-): 1.0546 % / 5.1754 % ||T1||/||T2|| : 3.8796 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 | | 0.787274 | | 1 3 | 3 1 | 54 | | 0.262949 | | 3 1 | 1 2 | 16 | | 0.450029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.057735 | | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.079224 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.060100 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.057274 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.065333 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.054297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.193670 Printed all double excitations greater than 0.049920 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= 0.259605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117893 3.208031 2 0.259775 7.068827 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= 0.259775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117893 3.208037 2 0.259775 7.068840 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.143122721155777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5614 % Double Excitation Contribution (+/-): 0.2582 % / 1.1804 % ||T1||/||T2|| : 8.2772 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 | | 0.934795 | | 3 1 | 2 3 | 32 | | -0.275442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025191 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.026790 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036555 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024635 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.034062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7938 % Double Excitation Contribution (+/-): 1.2159 % / 5.9903 % ||T1||/||T2|| : 3.5885 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 | | 0.482845 | | 3 1 | 1 2 | 16 | | -0.765969 | | 3 1 | 2 2 | 17 | | 0.206941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.067629 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.109833 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059165 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.085913 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.071130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.053689 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118139 3.214725 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118139 3.214732 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 -124.284758580424139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6360 % Double Excitation Contribution (+/-): 0.2399 % / 1.1241 % ||T1||/||T2|| : 8.5036 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 | | 0.934737 | | 3 1 | 2 3 | 32 | | -0.275828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.024572 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.025429 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.035876 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024313 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.031885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023358 ******************************************************************************* -------------------------- 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= 0.418257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920472474 5.2258714359 2 0.1948891260 5.3032028868 3 0.3594041704 9.7798849661 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.210850564529466 @@ 4 2 -124.208008685916610 @@ 4 3 -124.043493641594424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0275 % Double Excitation Contribution : 22.9725 % ||T1||/||T2|| : 1.8311 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 | | 0.604717 | | 3 2 | 1 1 | 19 | | 0.604717 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.144725 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.142097 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.144725 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.142097 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.152277 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.152277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.175531 Printed all double excitations greater than 0.095859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6231 % Double Excitation Contribution : 22.3769 % ||T1||/||T2|| : 1.8625 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 | | 0.607121 | | 3 2 | 1 1 | 19 | | -0.607121 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.141564 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.141564 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.141564 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.141564 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.152581 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.152581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.176208 Printed all double excitations greater than 0.094608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6459 % Double Excitation Contribution : 95.3541 % ||T1||/||T2|| : 0.2207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.202085 | | 4 1 | 3 3 | 15 | | 0.047315 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.885669 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.212246 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.212246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.043109 Printed all double excitations greater than 0.195299 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= 0.359404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194163 5.283444 2 0.196898 5.357878 3 0.361798 9.845034 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= 0.361798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194083 5.281258 2 0.196822 5.355807 3 0.361705 9.842506 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.041192363412861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9890 % Double Excitation Contribution : 22.0110 % ||T1||/||T2|| : 1.8823 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 | | 0.608674 | | 3 2 | 1 1 | 19 | | 0.608674 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.139906 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.136928 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.139906 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.136928 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.149076 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.149076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.176623 Printed all double excitations greater than 0.093832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6116 % Double Excitation Contribution : 21.3884 % ||T1||/||T2|| : 1.9171 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 | | 0.611178 | | 3 2 | 1 1 | 19 | | -0.611178 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.136153 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.136153 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.136153 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.136153 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.149506 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.149506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.177326 Printed all double excitations greater than 0.092495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7410 % Double Excitation Contribution : 95.2590 % ||T1||/||T2|| : 0.2231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.204118 | | 4 1 | 3 3 | 15 | | 0.047600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.884465 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.212491 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.212491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.043548 Printed all double excitations greater than 0.195201 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= 0.196822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198944 5.413553 2 0.201449 5.481694 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= 0.201449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198829 5.410406 2 0.201336 5.478645 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= 0.201336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198832 5.410487 2 0.201339 5.478724 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.201558411379210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1531 % Double Excitation Contribution : 19.8469 % ||T1||/||T2|| : 2.0096 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 | | 0.617519 | | 3 2 | 1 1 | 19 | | 0.617519 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128738 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.125016 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.128738 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.125016 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.141386 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.141386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.179056 Printed all double excitations greater than 0.089100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8226 % Double Excitation Contribution : 19.1774 % ||T1||/||T2|| : 2.0529 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 | | 0.620167 | | 3 2 | 1 1 | 19 | | -0.620167 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.123739 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.123739 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.123739 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.123739 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.142030 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.142030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.179803 Printed all double excitations greater than 0.087584 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198892 5.412118 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.204006143788106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1815 % Double Excitation Contribution : 19.8185 % ||T1||/||T2|| : 2.0114 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 | | 0.617629 | | 3 2 | 1 1 | 19 | | 0.617629 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128577 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.124847 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.128577 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.124847 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.141307 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.141307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.179088 Printed all double excitations greater than 0.089036 ******************************************************************************* -------------------------- 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= 0.390389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1938017169 5.2736129790 2 0.1948357398 5.3017501739 3 0.3084893616 8.3944225420 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.209096095049802 @@ 4 2 -124.208062072132805 @@ 4 3 -124.094408450388826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2252 % Double Excitation Contribution (+/-): 2.5429 % / 6.2319 % ||T1||/||T2|| : 3.2243 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 | | 0.658057 | | 3 2 | 1 1 | 19 | | 0.658057 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.074085 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.070841 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.074085 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.070841 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.079699 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.082112 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.079699 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.082112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.191024 Printed all double excitations greater than 0.059245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8202 % Double Excitation Contribution (+/-): 2.6049 % / 6.5749 % ||T1||/||T2|| : 3.1454 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 | | 0.656803 | | 3 2 | 1 1 | 19 | | -0.656803 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.076550 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.071880 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.076550 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.071880 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.080359 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.082683 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.080359 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.082683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8800 % Double Excitation Contribution (+/-): 13.7496 % / 84.3704 % ||T1||/||T2|| : 0.1384 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 | | 0.094842 | | 3 2 | 1 1 | 19 | | -0.094842 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.216598 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.338899 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.818131 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.222159 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.222159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.027423 Printed all double excitations greater than 0.198111 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= 0.308489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196147 5.337418 2 0.197394 5.371370 3 0.312676 8.508337 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= 0.312676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196039 5.334486 2 0.197274 5.368112 3 0.312472 8.502796 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= 0.312472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196037 5.334426 2 0.197272 5.368056 3 0.312482 8.503067 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.090415823634018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7986 % Double Excitation Contribution (+/-): 2.3959 % / 5.8056 % ||T1||/||T2|| : 3.3456 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 | | 0.660381 | | 3 2 | 1 1 | 19 | | 0.660381 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.069883 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.066256 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.069883 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.066256 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.077017 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.079671 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.077017 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.079671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.191623 Printed all double excitations greater than 0.057276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4027 % Double Excitation Contribution (+/-): 2.4504 % / 6.1469 % ||T1||/||T2|| : 3.2606 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 | | 0.659178 | | 3 2 | 1 1 | 19 | | -0.659178 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.072727 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.067438 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.072727 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.067438 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.077590 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.080178 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.077590 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.080178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191210 Printed all double excitations greater than 0.058642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9447 % Double Excitation Contribution (+/-): 13.4598 % / 84.5955 % ||T1||/||T2|| : 0.1408 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 | | 0.096522 | | 3 2 | 1 1 | 19 | | -0.096522 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.211330 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.335164 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.819681 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.222799 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.222799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.027890 Printed all double excitations greater than 0.198046 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= 0.197272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198826 5.410339 2 0.200325 5.451116 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= 0.200325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198761 5.408557 2 0.200250 5.449083 Converged root to diff. 0.000075 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.202647683761739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4576 % Double Excitation Contribution (+/-): 2.2231 % / 5.3193 % ||T1||/||T2|| : 3.5012 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 | | 0.663046 | | 3 2 | 1 1 | 19 | | 0.663046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.064927 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.060891 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.064927 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.060891 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.073779 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.076640 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.073779 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.076640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.192310 Printed all double excitations greater than 0.054927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0762 % Double Excitation Contribution (+/-): 2.2690 % / 5.6548 % ||T1||/||T2|| : 3.4089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.661921 | | 3 2 | 1 1 | 19 | | -0.661921 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.068175 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.062221 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.068175 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.062221 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.074245 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.077055 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.074245 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.077055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191913 Printed all double excitations greater than 0.056298 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198800 5.409633 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.204097433319774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4650 % Double Excitation Contribution (+/-): 2.2212 % / 5.3138 % ||T1||/||T2|| : 3.5030 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 | | 0.663073 | | 3 2 | 1 1 | 19 | | 0.663073 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.064868 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.060837 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.064868 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.060837 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.073750 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.076607 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.073750 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.076607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.192317 Printed all double excitations greater than 0.054900 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0333965628 Total MP2 energy: -124.3720581013 Total CC2 energy: -124.3863336739 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1805051 | 4.91179 | 39616.295 | 86.12 | | ^1A1 | 2 | 0.1825622 | 4.96777 | 40067.768 | 89.10 | | ^1A1 | 3 | 0.3204016 | 8.71857 | 70320.017 | 93.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1785742 | 4.85925 | 39192.502 | 95.70 | | ^3A1 | 2 | 0.1824139 | 4.96373 | 40035.213 | 95.42 | | ^3A1 | 3 | 0.2185028 | 5.94576 | 47955.820 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1822696 | 4.95981 | 40003.554 | 92.06 | | ^1B1 | 2 | 0.2838241 | 7.72325 | 62292.194 | 90.19 | | ^1B1 | 3 | 0.3510672 | 9.55302 | 77050.334 | 92.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1068252 | 2.90686 | 23445.416 | 99.15 | | ^3B1 | 2 | 0.2651589 | 7.21534 | 58195.659 | 97.04 | | ^3B1 | 3 | 0.2752361 | 7.48955 | 60407.336 | 96.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1822696 | 4.95981 | 40003.554 | 92.06 | | ^1B2 | 2 | 0.2838241 | 7.72325 | 62292.194 | 90.19 | | ^1B2 | 3 | 0.3510672 | 9.55302 | 77050.334 | 92.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1068252 | 2.90686 | 23445.416 | 99.15 | | ^3B2 | 2 | 0.2651589 | 7.21534 | 58195.659 | 97.04 | | ^3B2 | 3 | 0.2752361 | 7.48955 | 60407.336 | 96.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1825612 | 4.96774 | 40067.554 | 86.66 | | ^1A2 | 2 | 0.1845897 | 5.02294 | 40512.766 | 87.43 | | ^1A2 | 3 | 0.4807665 | 13.08232 | 105516.040 | 87.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1824134 | 4.96372 | 40035.119 | 95.42 | | ^3A2 | 2 | 0.1842673 | 5.01417 | 40442.006 | 95.14 | | ^3A2 | 3 | 0.4815991 | 13.10498 | 105698.793 | 94.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2058285519 2 ^1A1 -124.2037714863 3 ^1A1 -124.0659320981 1 ^3A1 -124.2077594959 2 ^3A1 -124.2039198191 3 ^3A1 -124.1678308770 1 ^1B1 -124.2040640685 2 ^1B1 -124.1025095496 3 ^1B1 -124.0352665182 1 ^3B1 -124.2795084984 2 ^3B1 -124.1211747373 3 ^3B1 -124.1110975989 1 ^1B2 -124.2040640685 2 ^1B2 -124.1025095496 3 ^1B2 -124.0352665182 1 ^3B2 -124.2795084984 2 ^3B2 -124.1211747373 3 ^3B2 -124.1110975989 1 ^1A2 -124.2037724648 2 ^1A2 -124.2017439288 3 ^1A2 -123.9055672177 1 ^3A2 -124.2039202460 2 ^3A2 -124.2020663349 3 ^3A2 -123.9047345331 Total SCF energy: -124.0333965628 Total RSTAR energy: -124.3863336739 Total CCSD energy: -124.3837969072 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2272021 | 6.18248 | 49865.102 | 92.02 | | ^1A1 | 2 | 0.2409612 | 6.55689 | 52884.875 | 91.97 | | ^1A1 | 3 | 0.3392892 | 9.23253 | 74465.369 | 91.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2143026 | 5.83147 | 47033.980 | 98.00 | | ^3A1 | 2 | 0.2205074 | 6.00031 | 48395.776 | 98.25 | | ^3A1 | 3 | 0.2237237 | 6.08783 | 49101.667 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1916726 | 5.21568 | 42067.268 | 92.26 | | ^1B1 | 2 | 0.2882774 | 7.84443 | 63269.568 | 90.89 | | ^1B1 | 3 | 0.3530162 | 9.60606 | 77478.094 | 86.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1163004 | 3.16470 | 25524.995 | 99.16 | | ^3B1 | 2 | 0.2701471 | 7.35108 | 59290.430 | 97.52 | | ^3B1 | 3 | 0.2829099 | 7.69837 | 62091.556 | 96.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1916726 | 5.21568 | 42067.268 | 92.26 | | ^1B2 | 2 | 0.2882774 | 7.84443 | 63269.568 | 90.89 | | ^1B2 | 3 | 0.3530162 | 9.60606 | 77478.094 | 86.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1163004 | 3.16470 | 25524.995 | 99.16 | | ^3B2 | 2 | 0.2701471 | 7.35108 | 59290.430 | 97.52 | | ^3B2 | 3 | 0.2829099 | 7.69837 | 62091.556 | 96.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2272012 | 6.18246 | 49864.895 | 91.31 | | ^1A2 | 2 | 0.2288876 | 6.22835 | 50235.030 | 92.03 | | ^1A2 | 3 | 0.4182573 | 11.38136 | 91796.856 | 7.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2237201 | 6.08773 | 49100.892 | 97.09 | | ^3A2 | 2 | 0.2271449 | 6.18093 | 49852.548 | 96.85 | | ^3A2 | 3 | 0.3903888 | 10.62302 | 85680.437 | 2.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1565947840 2 ^1A1 -124.1428356841 3 ^1A1 -124.0445077183 1 ^3A1 -124.1694943253 2 ^3A1 -124.1632895253 3 ^3A1 -124.1600732495 1 ^1B1 -124.1921243303 2 ^1B1 -124.0955195419 3 ^1B1 -124.0307807338 1 ^3B1 -124.2674964717 2 ^3B1 -124.1136498301 3 ^3B1 -124.1008869576 1 ^1B2 -124.1921243303 2 ^1B2 -124.0955195419 3 ^1B2 -124.0307807338 1 ^3B2 -124.2674964717 2 ^3B2 -124.1136498301 3 ^3B2 -124.1008869576 1 ^1A2 -124.1565957263 2 ^1A2 -124.1549092691 3 ^1A2 -123.9655396529 1 ^3A2 -124.1600767783 2 ^3A2 -124.1566519844 3 ^3A2 -123.9934081084 Total SCF energy: -124.0333965628 Total RSTAR energy: -124.3837969072 Total CC3 energy: -124.4028978119 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1988959 | 5.41223 | 43652.608 | 82.94 | | ^1A1 | 2 | 0.2002895 | 5.45015 | 43958.463 | 78.07 | | ^1A1 | 3 | 0.3268529 | 8.89412 | 71735.916 | 86.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1946808 | 5.29753 | 42727.486 | 92.82 | | ^3A1 | 2 | 0.1987922 | 5.40941 | 43629.853 | 92.47 | | ^3A1 | 3 | 0.2183175 | 5.94072 | 47915.149 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1864358 | 5.07318 | 40917.935 | 87.90 | | ^1B1 | 2 | 0.2780651 | 7.56654 | 61028.237 | 82.07 | | ^1B1 | 3 | 0.3300886 | 8.98217 | 72446.073 | 71.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1181392 | 3.21473 | 25928.564 | 98.64 | | ^3B1 | 2 | 0.2597751 | 7.06884 | 57014.042 | 92.79 | | ^3B1 | 3 | 0.2703730 | 7.35722 | 59340.014 | 93.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1864358 | 5.07318 | 40917.935 | 87.90 | | ^1B2 | 2 | 0.2780651 | 7.56654 | 61028.237 | 82.07 | | ^1B2 | 3 | 0.3300886 | 8.98217 | 72446.073 | 71.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1181392 | 3.21473 | 25928.564 | 98.64 | | ^3B2 | 2 | 0.2597751 | 7.06884 | 57014.042 | 92.79 | | ^3B2 | 3 | 0.2703730 | 7.35722 | 59340.014 | 93.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1988917 | 5.41212 | 43651.675 | 80.18 | | ^1A2 | 2 | 0.2013394 | 5.47872 | 44188.890 | 80.82 | | ^1A2 | 3 | 0.3617054 | 9.84251 | 79385.169 | 4.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1988004 | 5.40963 | 43631.639 | 92.46 | | ^3A2 | 2 | 0.2002501 | 5.44908 | 43949.823 | 92.08 | | ^3A2 | 3 | 0.3124820 | 8.50307 | 68581.869 | 1.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2040018921 2 ^1A1 -124.2026083138 3 ^1A1 -124.0760449249 1 ^3A1 -124.2082170606 2 ^3A1 -124.2041055745 3 ^3A1 -124.1845803257 1 ^1B1 -124.2164619806 2 ^1B1 -124.1248327028 3 ^1B1 -124.0728092133 1 ^3B1 -124.2847585804 2 ^3B1 -124.1431227212 3 ^3B1 -124.1325248132 1 ^1B2 -124.2164619806 2 ^1B2 -124.1248327028 3 ^1B2 -124.0728092133 1 ^3B2 -124.2847585804 2 ^3B2 -124.1431227212 3 ^3B2 -124.1325248132 1 ^1A2 -124.2040061438 2 ^1A2 -124.2015584114 3 ^1A2 -124.0411923634 1 ^3A2 -124.2040974333 2 ^3A2 -124.2026476838 3 ^3A2 -124.0904158236 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 17947.657 1860.863 Date and time (Linux) : Wed Oct 9 17:02:10 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 59 minutes 9 seconds Total wall time used in DALTON: 31 minutes 1 second Date and time (Linux) : Wed Oct 9 17:02:10 2019 Host name : nazare086.cluster