************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:56:09 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 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 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383091 -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 15:56:09 2019 Host name : nazare077.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -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 : 0.394 0.079 .-----------------------------------. | --- 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 15:56:10 2019 Host name : nazare077.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 : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:56:10 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.3965036263059289 Iter. 1: Coupled cluster CC2 energy : -124.3956791187180073 Iter. 2: Coupled cluster CC2 energy : -124.4036233696688782 Iter. 3: Coupled cluster CC2 energy : -124.4084718917373209 Iter. 4: Coupled cluster CC2 energy : -124.4100850147125641 Iter. 5: Coupled cluster CC2 energy : -124.4105114291126739 Iter. 6: Coupled cluster CC2 energy : -124.4107957026636768 Iter. 7: Coupled cluster CC2 energy : -124.4109044872021741 Iter. 8: Coupled cluster CC2 energy : -124.4108939575531565 Iter. 9: Coupled cluster CC2 energy : -124.4108915857659241 Iter. 10: Coupled cluster CC2 energy : -124.4108915326466018 Iter. 11: Coupled cluster CC2 energy : -124.4108906205330527 Iter. 12: Coupled cluster CC2 energy : -124.4108898341623899 Iter. 13: Coupled cluster CC2 energy : -124.4108892011144718 Iter. 14: Coupled cluster CC2 energy : -124.4108887331065318 Iter. 15: Coupled cluster CC2 energy : -124.4108885565442932 Iter. 16: Coupled cluster CC2 energy : -124.4108885286269270 Iter. 17: Coupled cluster CC2 energy : -124.4108885408941489 Iter. 18: Coupled cluster CC2 energy : -124.4108885397045157 CC2 energy converged to within 0.10D-07 is -124.410888539705 Final 2-norm of the CC vector function: 1.01630121D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0333965628 Total MP2 energy: -124.3965036263 Total CC2 energy: -124.4108885397 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1802896536 4.9059310343 2 0.1823704937 4.9625535739 3 0.3199820415 8.7071542703 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.230598886062253 @@ 1 2 -124.228518045959191 @@ 1 3 -124.090906498250376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1120 % Double Excitation Contribution : 13.8880 % ||T1||/||T2|| : 2.4901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.632177 | | 3 3 | 1 1 | 151 | | 0.632177 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.083328 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.083328 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.114560 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.194072 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.114560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.185593 Printed all double excitations greater than 0.074533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0927 % Double Excitation Contribution : 10.9073 % ||T1||/||T2|| : 2.8580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.652748 | | 3 3 | 1 1 | 151 | | 0.652748 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.067131 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.088483 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.067131 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.088483 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.117422 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.117422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.188778 Printed all double excitations greater than 0.066052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0632 % Double Excitation Contribution : 6.9368 % ||T1||/||T2|| : 3.6628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.917904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.101632 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.070471 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.082702 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.082702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.192939 Printed all double excitations greater than 0.052676 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1783888238 4.8542068233 2 0.1822284369 4.9586880107 3 0.2181598477 5.9364314345 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.232499715901199 @@ 1 2 -124.228660102794279 @@ 1 3 -124.192728692019557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6952 % Double Excitation Contribution (+/-): 2.3016 % / 2.0032 % ||T1||/||T2|| : 4.7149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.675111 | | 3 3 | 1 1 | 151 | | 0.675111 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.047130 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043697 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.047130 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043697 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.092544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4194 % Double Excitation Contribution (+/-): 1.4022 % / 3.1784 % ||T1||/||T2|| : 4.5641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.675610 | | 3 3 | 1 1 | 151 | | 0.675610 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.046294 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.045613 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.046294 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.045613 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.102558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9592 % Double Excitation Contribution (+/-): 0.3129 % / 0.7280 % ||T1||/||T2|| : 9.7507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.906999 | | 1 1 | 3 5 | 111 | | 0.356167 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.024650 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.029509 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.024650 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.029509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020404 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818095057 4.9472883122 2 0.2836788352 7.7192937778 3 0.3496726250 9.5150761470 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.229079034019009 @@ 2 2 -124.127209704471213 @@ 2 3 -124.061215914688262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0831 % Double Excitation Contribution : 7.9169 % ||T1||/||T2|| : 3.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.263814 | | 2 1 | 1 5 | 61 | | 0.895128 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.058890 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.089593 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.079418 | | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.057307 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.057180 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.098430 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.065346 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.063497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191920 Printed all double excitations greater than 0.056274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1870 % Double Excitation Contribution : 9.8130 % ||T1||/||T2|| : 3.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.897570 | | 1 2 | 3 1 | 78 | | 0.243526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 8 3 5 | 37 116 | 12457 | 0.077724 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.114049 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.070654 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134878 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.113882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.189934 Printed all double excitations greater than 0.062651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8665 % Double Excitation Contribution : 7.1335 % ||T1||/||T2|| : 3.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.888011 | | 2 1 | 1 5 | 61 | | -0.304539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.097332 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.065102 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.076861 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.054496 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.092750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.192734 Printed all double excitations greater than 0.053417 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1065443656 2.8992196664 2 0.2649281815 7.2090625347 3 0.2749770475 7.4825060885 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.304344174152959 @@ 2 2 -124.145960358210402 @@ 2 3 -124.135911492200691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1539 % Double Excitation Contribution (+/-): 0.2027 % / 0.6434 % ||T1||/||T2|| : 10.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.935719 | | 2 1 | 2 5 | 62 | | -0.281495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.018677 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.019252 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.023783 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.018420 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.019756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0333 % Double Excitation Contribution (+/-): 0.7509 % / 2.2158 % ||T1||/||T2|| : 5.7190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.661075 | | 2 1 | 1 4 | 46 | | -0.654011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.034778 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.043933 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.036400 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.040734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7358 % Double Excitation Contribution (+/-): 0.7836 % / 2.4806 % ||T1||/||T2|| : 5.4438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.698100 | | 2 1 | 1 4 | 46 | | 0.616254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.036450 | | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.037623 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.051238 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.038703 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.043529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.196709 Printed all double excitations greater than 0.036134 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1818095057 4.9472883122 2 0.2836788352 7.7192937778 3 0.3496726250 9.5150761470 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.229079034019009 @@ 3 2 -124.127209704471198 @@ 3 3 -124.061215914688262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0831 % Double Excitation Contribution : 7.9169 % ||T1||/||T2|| : 3.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.263814 | | 3 1 | 1 5 | 61 | | 0.895128 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.058890 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.079418 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.089593 | | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.057307 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.063497 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.098430 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.065346 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.057180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191920 Printed all double excitations greater than 0.056274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1870 % Double Excitation Contribution : 9.8130 % ||T1||/||T2|| : 3.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.897570 | | 1 3 | 3 1 | 84 | | 0.243526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 17 4 5 | 55 125 | 13447 | 0.077724 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.113882 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134878 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.114049 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.070654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.189934 Printed all double excitations greater than 0.062651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8665 % Double Excitation Contribution : 7.1335 % ||T1||/||T2|| : 3.6081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.888011 | | 3 1 | 1 5 | 61 | | -0.304539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.097332 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.065102 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.092750 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.054496 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.076861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.192734 Printed all double excitations greater than 0.053417 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1065443656 2.8992196664 2 0.2649281815 7.2090625347 3 0.2749770475 7.4825060885 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.304344174152959 @@ 3 2 -124.145960358210402 @@ 3 3 -124.135911492200691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1539 % Double Excitation Contribution (+/-): 0.2027 % / 0.6434 % ||T1||/||T2|| : 10.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.935719 | | 3 1 | 2 5 | 62 | | -0.281495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.023783 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.018677 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.019756 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.018420 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.019252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0333 % Double Excitation Contribution (+/-): 0.7509 % / 2.2158 % ||T1||/||T2|| : 5.7190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.661075 | | 3 1 | 1 4 | 46 | | -0.654011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.040734 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.043933 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.034778 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.036400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7358 % Double Excitation Contribution (+/-): 0.7836 % / 2.4806 % ||T1||/||T2|| : 5.4438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.698100 | | 3 1 | 1 4 | 46 | | 0.616254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.036450 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.043529 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.051238 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.037623 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.038703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.196709 Printed all double excitations greater than 0.036134 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1823694949 4.9625263948 2 0.1843999525 5.0177779570 3 0.4807341342 13.0814412287 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.228519044771843 @@ 4 2 -124.226488587161285 @@ 4 3 -123.930154405499337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6482 % Double Excitation Contribution : 13.3518 % ||T1||/||T2|| : 2.5475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.643717 | | 3 2 | 1 1 | 31 | | 0.643749 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.087263 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.111713 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.111707 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.119883 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.087260 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.119889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.186170 Printed all double excitations greater than 0.073080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4194 % Double Excitation Contribution : 12.5806 % ||T1||/||T2|| : 2.6360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.646707 | | 3 2 | 1 1 | 31 | | -0.646630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.087763 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.107531 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.107544 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.107545 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.087774 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.107530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.186997 Printed all double excitations greater than 0.070938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3177 % Double Excitation Contribution : 12.6823 % ||T1||/||T2|| : 2.6239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.643775 | | 3 2 | 2 1 | 32 | | 0.643734 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | 0.092612 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | 0.092615 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.114313 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.114310 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.104394 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.104396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.186888 Printed all double excitations greater than 0.071225 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1822279969 4.9586760363 2 0.1840715755 5.0088423632 3 0.4815636566 13.1040136826 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.228660542847621 @@ 4 2 -124.226816964200864 @@ 4 3 -123.929324883055969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4194 % Double Excitation Contribution (+/-): 1.4022 % / 3.1784 % ||T1||/||T2|| : 4.5641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.675466 | | 3 2 | 1 1 | 31 | | 0.675754 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.046303 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.045621 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.049137 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.049115 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053418 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.046284 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.045603 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1389 % Double Excitation Contribution (+/-): 1.4219 % / 3.4392 % ||T1||/||T2|| : 4.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674829 | | 3 2 | 1 1 | 31 | | -0.674705 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.046373 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.045761 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.051773 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051782 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.060374 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.046382 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.045770 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.060364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.044096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9288 % Double Excitation Contribution (+/-): 1.7232 % / 3.3481 % ||T1||/||T2|| : 4.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.672094 | | 3 2 | 2 1 | 32 | | 0.671791 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.045431 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.046739 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.048368 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.046760 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.048389 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.058711 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.058685 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.053511 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.045452 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.053535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4108885397045157 Iter. 1: Coupled cluster CCSD energy : -124.3917032093998074 Iter. 2: Coupled cluster CCSD energy : -124.4011538473333474 Iter. 3: Coupled cluster CCSD energy : -124.4090211742680054 Iter. 4: Coupled cluster CCSD energy : -124.4082214004993148 Iter. 5: Coupled cluster CCSD energy : -124.4084373472438614 Iter. 6: Coupled cluster CCSD energy : -124.4081885310379789 Iter. 7: Coupled cluster CCSD energy : -124.4080756507818393 Iter. 8: Coupled cluster CCSD energy : -124.4080785248141865 Iter. 9: Coupled cluster CCSD energy : -124.4080884701124887 Iter. 10: Coupled cluster CCSD energy : -124.4080856800480888 Iter. 11: Coupled cluster CCSD energy : -124.4080874957779344 Iter. 12: Coupled cluster CCSD energy : -124.4080873448636453 Iter. 13: Coupled cluster CCSD energy : -124.4080875429830115 Iter. 14: Coupled cluster CCSD energy : -124.4080870654058373 Iter. 15: Coupled cluster CCSD energy : -124.4080870090945865 Iter. 16: Coupled cluster CCSD energy : -124.4080870967666641 Iter. 17: Coupled cluster CCSD energy : -124.4080870813170492 Iter. 18: Coupled cluster CCSD energy : -124.4080870899015281 CCSD energy converged to within 0.10D-07 is -124.408087089902 Final 2-norm of the CC vector function: 8.68491159D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0333965628 Total RSTAR energy: -124.4108885397 Total CCSD energy: -124.4080870899 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2271965020 6.1823313077 2 0.2408822973 6.5547407421 3 0.3389549879 9.2234344051 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.180890587878352 @@ 1 2 -124.167204792570601 @@ 1 3 -124.069132102020092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0631 % Double Excitation Contribution : 7.9369 % ||T1||/||T2|| : 3.4058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.665134 | | 3 3 | 1 1 | 151 | | 0.665134 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.086331 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.086331 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.058685 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.058685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.191899 Printed all double excitations greater than 0.056345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0131 % Double Excitation Contribution : 7.9869 % ||T1||/||T2|| : 3.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.345281 | | 2 2 | 1 1 | 136 | | 0.604055 | | 3 3 | 1 1 | 151 | | 0.604055 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.074813 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.065111 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.065111 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.081165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.191847 Printed all double excitations greater than 0.056522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8374 % Double Excitation Contribution : 8.1626 % ||T1||/||T2|| : 3.3543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.832840 | | 2 2 | 1 1 | 136 | | -0.284326 | | 3 3 | 1 1 | 151 | | -0.284326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.095053 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.072041 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.058181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.191664 Printed all double excitations greater than 0.057140 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2140390500 5.8242988251 2 0.2201758312 5.9912891366 3 0.2236900130 6.0869148875 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.194048039915856 @@ 1 2 -124.187911258698250 @@ 1 3 -124.184397076908837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0788 % Double Excitation Contribution (+/-): 0.7785 % / 1.1426 % ||T1||/||T2|| : 7.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.653063 | | 1 1 | 3 5 | 111 | | 0.268223 | | 2 2 | 1 1 | 136 | | -0.462215 | | 3 3 | 1 1 | 151 | | -0.462215 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.033445 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.033445 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.027765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1915 % Double Excitation Contribution (+/-): 0.4582 % / 1.3503 % ||T1||/||T2|| : 7.3686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.701743 | | 1 1 | 3 5 | 111 | | 0.282120 | | 2 2 | 1 1 | 136 | | 0.429932 | | 3 3 | 1 1 | 151 | | 0.429932 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.027599 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.031548 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.027599 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.031548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1029 % Double Excitation Contribution (+/-): 0.8640 % / 2.0331 % ||T1||/||T2|| : 5.7894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.682559 | | 3 3 | 1 1 | 151 | | 0.682559 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.042603 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.045408 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.042603 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.045408 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.047497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034042 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1911500166 5.2014565436 2 0.2882492801 7.8436619095 3 0.3520408829 9.5795197233 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.216937073296307 @@ 2 2 -124.119837809783874 @@ 2 3 -124.056046206959721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3395 % Double Excitation Contribution : 7.6605 % ||T1||/||T2|| : 3.4719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.225210 | | 2 1 | 1 5 | 61 | | 0.904933 | | 2 1 | 2 5 | 62 | | -0.197384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075683 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.122723 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.080078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192187 Printed all double excitations greater than 0.055355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9400 % Double Excitation Contribution : 9.0600 % ||T1||/||T2|| : 3.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.886302 | | 1 2 | 3 1 | 78 | | 0.284964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.143119 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.079900 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.079320 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.060928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.190725 Printed all double excitations greater than 0.060200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8362 % Double Excitation Contribution : 13.1638 % ||T1||/||T2|| : 2.5684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.875317 | | 2 1 | 1 5 | 61 | | -0.230659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.228558 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.128284 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.085158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.186372 Printed all double excitations greater than 0.072564 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1156278129 3.1463928432 2 0.2700509994 7.3484614997 3 0.2827505958 7.6940350991 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.292459276962674 @@ 2 2 -124.138036090548169 @@ 2 3 -124.125336494058558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1687 % Double Excitation Contribution (+/-): 0.1231 % / 0.7081 % ||T1||/||T2|| : 10.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.933581 | | 2 1 | 2 5 | 62 | | -0.281833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029319 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.020991 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.019724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5362 % Double Excitation Contribution (+/-): 0.3726 % / 2.0912 % ||T1||/||T2|| : 6.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.804242 | | 1 2 | 3 1 | 78 | | 0.266445 | | 2 1 | 1 4 | 46 | | -0.445972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.044593 | | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.051950 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | -0.033344 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.032389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8534 % Double Excitation Contribution (+/-): 0.4089 % / 2.7377 % ||T1||/||T2|| : 5.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.484198 | | 2 1 | 1 4 | 46 | | 0.789642 | | 2 1 | 2 4 | 47 | | -0.207139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.067099 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.041695 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.056461 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.036349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035477 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1911500166 5.2014565436 2 0.2882492801 7.8436619095 3 0.3520408829 9.5795197233 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.216937073296307 @@ 3 2 -124.119837809783874 @@ 3 3 -124.056046206959721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3395 % Double Excitation Contribution : 7.6605 % ||T1||/||T2|| : 3.4719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.225210 | | 3 1 | 1 5 | 61 | | 0.904933 | | 3 1 | 2 5 | 62 | | -0.197384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075683 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.122723 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.080078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192187 Printed all double excitations greater than 0.055355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9400 % Double Excitation Contribution : 9.0600 % ||T1||/||T2|| : 3.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.886302 | | 1 3 | 3 1 | 84 | | 0.284964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.060928 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.079320 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.143119 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.079900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.190725 Printed all double excitations greater than 0.060200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8362 % Double Excitation Contribution : 13.1638 % ||T1||/||T2|| : 2.5684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.875317 | | 3 1 | 1 5 | 61 | | -0.230659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.228558 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.128284 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.085158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.186372 Printed all double excitations greater than 0.072564 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1156278129 3.1463928432 2 0.2700509994 7.3484614997 3 0.2827505958 7.6940350991 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.292459276962674 @@ 3 2 -124.138036090548169 @@ 3 3 -124.125336494058544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1687 % Double Excitation Contribution (+/-): 0.1231 % / 0.7081 % ||T1||/||T2|| : 10.9223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.933581 | | 3 1 | 2 5 | 62 | | -0.281833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029319 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.020991 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.019724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5362 % Double Excitation Contribution (+/-): 0.3726 % / 2.0912 % ||T1||/||T2|| : 6.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.804242 | | 1 3 | 3 1 | 84 | | 0.266445 | | 3 1 | 1 4 | 46 | | -0.445972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.044593 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.032389 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.051950 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | -0.033344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8534 % Double Excitation Contribution (+/-): 0.4089 % / 2.7377 % ||T1||/||T2|| : 5.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.484198 | | 3 1 | 1 4 | 46 | | 0.789642 | | 3 1 | 2 4 | 47 | | -0.207139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.067099 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.041695 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.056461 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.036349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035477 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2271956289 6.1823075501 2 0.2288562285 6.2274947636 3 0.4196176821 11.4183779699 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.180891460954115 @@ 4 2 -124.179230861362356 @@ 4 3 -123.988469407766729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3497 % Double Excitation Contribution : 8.6503 % ||T1||/||T2|| : 3.2497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.662552 | | 3 2 | 1 1 | 31 | | 0.662552 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.085998 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.061659 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.085998 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.061659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.191154 Printed all double excitations greater than 0.058823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0593 % Double Excitation Contribution : 7.9407 % ||T1||/||T2|| : 3.4049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.665143 | | 3 2 | 1 1 | 31 | | -0.665143 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.086889 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.086889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9646 % Double Excitation Contribution : 92.0354 % ||T1||/||T2|| : 0.2942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.261524 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.261741 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.261741 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.799587 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.210150 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.210150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.056443 Printed all double excitations greater than 0.191870 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2236865250 6.0868199752 2 0.2271362525 6.1806918356 3 0.3917821980 10.6609359157 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.184400564870842 @@ 4 2 -124.180950837373018 @@ 4 3 -124.016304891926623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1026 % Double Excitation Contribution (+/-): 0.8639 % / 2.0335 % ||T1||/||T2|| : 5.7892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.682555 | | 3 2 | 1 1 | 31 | | 0.682555 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.042596 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.045419 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.042596 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.045419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8673 % Double Excitation Contribution (+/-): 0.8642 % / 2.2685 % ||T1||/||T2|| : 5.5607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.682235 | | 3 2 | 1 1 | 31 | | -0.682235 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.042433 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.045399 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.042433 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.045399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7730 % Double Excitation Contribution (+/-): 5.6186 % / 91.6085 % ||T1||/||T2|| : 0.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.116175 | | 3 2 | 1 1 | 31 | | -0.116175 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.217468 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.211615 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | 0.217468 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.816010 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.231916 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.231916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.033304 Printed all double excitations greater than 0.197208 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4080870899015281 Iter. 1: Coupled cluster CC3 energy : -124.4262535738451447 Iter. 2: Coupled cluster CC3 energy : -124.4250089843568361 Iter. 3: Coupled cluster CC3 energy : -124.4266791096033700 Iter. 4: Coupled cluster CC3 energy : -124.4275914240222392 Iter. 5: Coupled cluster CC3 energy : -124.4276681011981367 Iter. 6: Coupled cluster CC3 energy : -124.4275701148696953 Iter. 7: Coupled cluster CC3 energy : -124.4276036559210468 Iter. 8: Coupled cluster CC3 energy : -124.4276039057037622 Iter. 9: Coupled cluster CC3 energy : -124.4276045689509687 Iter. 10: Coupled cluster CC3 energy : -124.4276056655837976 Iter. 11: Coupled cluster CC3 energy : -124.4276058912775085 Iter. 12: Coupled cluster CC3 energy : -124.4276058663071609 Iter. 13: Coupled cluster CC3 energy : -124.4276058454204588 Iter. 14: Coupled cluster CC3 energy : -124.4276058728112986 Iter. 15: Coupled cluster CC3 energy : -124.4276058923162793 Iter. 16: Coupled cluster CC3 energy : -124.4276059150001856 Iter. 17: Coupled cluster CC3 energy : -124.4276059166011663 CC3 energy converged to within 0.10D-07 is -124.427605916601 Final 2-norm of the CC vector function: 3.02742227D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0333965628 Total RSTAR energy: -124.4080870899 Total CC3 energy: -124.4276059166 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.338955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1924118387 5.2357924702 2 0.1945108628 5.2929098207 3 0.3262657042 8.8781414317 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.235194077871284 @@ 1 2 -124.233095053798422 @@ 1 3 -124.101340212394348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8563 % Double Excitation Contribution : 25.1437 % ||T1||/||T2|| : 1.7254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.238554 | | 2 2 | 1 1 | 136 | | 0.560351 | | 3 3 | 1 1 | 151 | | 0.560351 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.137072 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.137072 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.141690 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.273810 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.141690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 Printed all single excitations greater than 0.173039 Printed all double excitations greater than 0.100287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4548 % Double Excitation Contribution : 18.5452 % ||T1||/||T2|| : 2.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.621911 | | 3 3 | 1 1 | 151 | | 0.621911 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.150782 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.088314 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.150782 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.088314 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.139382 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.139382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.180505 Printed all double excitations greater than 0.086128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1890 % Double Excitation Contribution : 13.8110 % ||T1||/||T2|| : 2.4981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.875679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.145748 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.101728 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.086890 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.086890 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.083803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9058 Printed all single excitations greater than 0.185676 Printed all double excitations greater than 0.074326 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= 0.326266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193200 5.257235 2 0.194920 5.304036 3 0.326412 8.882131 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= 0.326412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193191 5.256999 2 0.194917 5.303961 3 0.326410 8.882081 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 -124.101195436364904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1993 % Double Excitation Contribution : 24.8007 % ||T1||/||T2|| : 1.7413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.239444 | | 2 2 | 1 1 | 136 | | 0.561644 | | 3 3 | 1 1 | 151 | | 0.561644 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.136150 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.136150 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.140423 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.270730 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.140423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9154 Printed all single excitations greater than 0.173435 Printed all double excitations greater than 0.099601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6044 % Double Excitation Contribution : 18.3956 % ||T1||/||T2|| : 2.1062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.622523 | | 3 3 | 1 1 | 151 | | 0.622523 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.150088 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.088019 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.150088 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.088019 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.138315 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.138315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.180670 Printed all double excitations greater than 0.085780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2690 % Double Excitation Contribution : 13.7310 % ||T1||/||T2|| : 2.5065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.875628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.145169 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.101439 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | -0.086426 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | -0.086426 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.083155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9055 Printed all single excitations greater than 0.185762 Printed all double excitations greater than 0.074111 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= 0.194917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198676 5.406243 2 0.200132 5.445875 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= 0.200132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198544 5.402666 2 0.199892 5.439330 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= 0.199892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198548 5.402753 2 0.199901 5.439592 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 -124.227704585194161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9055 % Double Excitation Contribution : 17.0945 % ||T1||/||T2|| : 2.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.627831 | | 3 3 | 1 1 | 151 | | 0.627831 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.143721 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085234 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.143721 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085234 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.129070 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.129070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.182105 Printed all double excitations greater than 0.082691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0417 % Double Excitation Contribution : 21.9583 % ||T1||/||T2|| : 1.8852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.247555 | | 2 2 | 1 1 | 136 | | 0.572092 | | 3 3 | 1 1 | 151 | | 0.572092 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.128016 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.128016 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.129425 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.244363 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.129425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9175 Printed all single excitations greater than 0.176682 Printed all double excitations greater than 0.093719 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198585 5.403779 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.229020703097646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9188 % Double Excitation Contribution : 17.0812 % ||T1||/||T2|| : 2.2033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.627880 | | 3 3 | 1 1 | 151 | | 0.627880 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.143675 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085205 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.143675 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085205 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.128972 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.128972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.182119 Printed all double excitations greater than 0.082659 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.223690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1938088799 5.2738078946 2 0.1979174598 5.3856080396 3 0.2177057563 5.9240749791 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.233797036690092 @@ 1 2 -124.229688456834168 @@ 1 3 -124.209900160310582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6540 % Double Excitation Contribution (+/-): 3.9964 % / 3.3496 % ||T1||/||T2|| : 3.5515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.660091 | | 3 3 | 1 1 | 151 | | -0.660091 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.076196 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.073648 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.076196 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.073648 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.120348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3227 % Double Excitation Contribution (+/-): 2.2601 % / 5.4172 % ||T1||/||T2|| : 3.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.662283 | | 3 3 | 1 1 | 151 | | 0.662283 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.074381 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.077194 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.074381 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.077194 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.127904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.192169 Printed all double excitations greater than 0.055416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1284 % Double Excitation Contribution (+/-): 0.4003 % / 1.4713 % ||T1||/||T2|| : 7.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.899242 | | 1 1 | 3 5 | 111 | | 0.357911 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.030428 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.040033 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.030428 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.040033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027362 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= 0.217706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193920 5.276845 2 0.198047 5.389146 3 0.217730 5.924736 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.209875879746903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6854 % Double Excitation Contribution (+/-): 3.9740 % / 3.3406 % ||T1||/||T2|| : 3.5597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.660185 | | 3 3 | 1 1 | 151 | | -0.660185 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.076053 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.073503 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.076053 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.073503 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.119802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192547 Printed all double excitations greater than 0.054091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3541 % Double Excitation Contribution (+/-): 2.2517 % / 5.3942 % ||T1||/||T2|| : 3.4755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.662410 | | 3 3 | 1 1 | 151 | | 0.662410 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.074224 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.077069 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.074224 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.077069 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.127384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.192202 Printed all double excitations greater than 0.055302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1302 % Double Excitation Contribution (+/-): 0.3995 % / 1.4702 % ||T1||/||T2|| : 7.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.899220 | | 1 1 | 3 5 | 111 | | 0.357895 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | -0.030376 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | -0.039996 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | -0.030376 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | -0.039996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027348 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= 0.198047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194312 5.287511 2 0.198493 5.401265 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= 0.198493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194317 5.287646 2 0.198498 5.401393 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 -124.229108379611290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7894 % Double Excitation Contribution (+/-): 3.9024 % / 3.3083 % ||T1||/||T2|| : 3.5873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.660494 | | 3 3 | 1 1 | 151 | | -0.660494 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.075566 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.072947 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.075566 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.072947 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.118047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192654 Printed all double excitations greater than 0.053705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4578 % Double Excitation Contribution (+/-): 2.2236 % / 5.3186 % ||T1||/||T2|| : 3.5013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.662837 | | 3 3 | 1 1 | 151 | | 0.662837 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.073681 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.076588 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.073681 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.076588 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.125748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192310 Printed all double excitations greater than 0.054926 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194376 5.289249 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 -124.233229571948058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8076 % Double Excitation Contribution (+/-): 3.8886 % / 3.3038 % ||T1||/||T2|| : 3.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.660566 | | 3 3 | 1 1 | 151 | | -0.660566 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.075466 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.072880 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.075466 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.072880 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.117723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192673 Printed all double excitations greater than 0.053637 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.352041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844597241 5.0194044248 2 0.2769149305 7.5352385678 3 0.3283142446 8.9338850505 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.243146192464081 @@ 2 2 -124.150690986083688 @@ 2 3 -124.099291672034340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1272 % Double Excitation Contribution : 12.8728 % ||T1||/||T2|| : 2.6016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.240244 | | 2 1 | 1 5 | 61 | | 0.873165 | | 2 1 | 2 5 | 62 | | -0.193323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.087487 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.083440 | | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.089146 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.082758 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.154732 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.097449 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.091252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.186684 Printed all double excitations greater than 0.071757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3822 % Double Excitation Contribution : 18.6178 % ||T1||/||T2|| : 2.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.833055 | | 1 2 | 3 1 | 78 | | 0.279049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.209950 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.110565 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.091368 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.147460 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.131748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.180424 Printed all double excitations greater than 0.086297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.8160 % Double Excitation Contribution : 29.1840 % ||T1||/||T2|| : 1.5577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.762064 | | 2 1 | 1 5 | 61 | | -0.271951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.295982 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.152919 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.178948 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.225637 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.117062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.168304 Printed all double excitations greater than 0.108044 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= 0.328314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184670 5.025129 2 0.277209 7.543238 3 0.328931 8.950676 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= 0.328931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184663 5.024943 2 0.277200 7.542984 3 0.328915 8.950239 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.098690668884686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2637 % Double Excitation Contribution : 12.7363 % ||T1||/||T2|| : 2.6176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.239805 | | 2 1 | 1 5 | 61 | | 0.874038 | | 2 1 | 2 5 | 62 | | -0.193427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.086623 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.082385 | | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.088860 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.081312 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.154136 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.097165 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.089937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.186830 Printed all double excitations greater than 0.071376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6071 % Double Excitation Contribution : 18.3929 % ||T1||/||T2|| : 2.1064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.834384 | | 1 2 | 3 1 | 78 | | 0.279329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.208871 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.110129 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.089687 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.146090 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.130124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.180673 Printed all double excitations greater than 0.085774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2108 % Double Excitation Contribution : 28.7892 % ||T1||/||T2|| : 1.5727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.764829 | | 2 1 | 1 5 | 61 | | -0.271755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.296235 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.153213 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.175343 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.222073 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | -0.115333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.168773 Printed all double excitations greater than 0.107311 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= 0.277200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185097 5.036747 2 0.277804 7.559428 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= 0.277804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185091 5.036579 2 0.277796 7.559204 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 -124.149810268296847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5353 % Double Excitation Contribution : 12.4647 % ||T1||/||T2|| : 2.6500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.238812 | | 2 1 | 1 5 | 61 | | 0.875813 | | 2 1 | 2 5 | 62 | | -0.193607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.084873 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.080299 | | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.088290 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.078403 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.152924 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.096578 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.087306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.187121 Printed all double excitations greater than 0.070611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0577 % Double Excitation Contribution : 17.9423 % ||T1||/||T2|| : 2.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.837043 | | 1 2 | 3 1 | 78 | | 0.279836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.206710 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.109223 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.086283 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.143292 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.126896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.181171 Printed all double excitations greater than 0.084717 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185796 5.055766 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185791 5.055642 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 -124.241814472896365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9516 % Double Excitation Contribution : 12.0484 % ||T1||/||T2|| : 2.7018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.237378 | | 2 1 | 1 5 | 61 | | 0.878501 | | 2 1 | 2 5 | 62 | | -0.193906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.082093 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.077007 | | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.087381 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.073954 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.150983 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.095634 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.083264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.187565 Printed all double excitations greater than 0.069422 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.282751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1171961078 3.1890683181 2 0.2589840270 7.0473138616 3 0.2699018286 7.3444023561 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.310409808768995 @@ 2 2 -124.168621889649813 @@ 2 3 -124.157704088032943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5524 % Double Excitation Contribution (+/-): 0.2620 % / 1.1856 % ||T1||/||T2|| : 8.2511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934130 | | 2 1 | 2 5 | 62 | | -0.276559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.026997 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036527 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024585 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.025181 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.034355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5672 % Double Excitation Contribution (+/-): 1.2706 % / 6.1622 % ||T1||/||T2|| : 3.5290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.465312 | | 2 1 | 1 4 | 46 | | -0.775114 | | 2 1 | 2 4 | 47 | | 0.210236 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.111529 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.060193 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.074364 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.089320 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.069088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192424 Printed all double excitations greater than 0.054526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7609 % Double Excitation Contribution (+/-): 1.0616 % / 5.1775 % ||T1||/||T2|| : 3.8766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.793600 | | 1 2 | 3 1 | 78 | | 0.267076 | | 2 1 | 1 4 | 46 | | 0.436814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.056106 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.056627 | | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.080231 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.066237 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.055189 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.061019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193660 Printed all double excitations greater than 0.049957 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= 0.269902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117221 3.189757 2 0.259204 7.053300 3 0.270063 7.348788 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= 0.270063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117222 3.189763 2 0.259204 7.053311 3 0.270064 7.348810 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 -124.157542124507344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5602 % Double Excitation Contribution (+/-): 0.2600 % / 1.1798 % ||T1||/||T2|| : 8.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934124 | | 2 1 | 2 5 | 62 | | -0.276591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.026842 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036459 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024551 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.025114 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.034150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6743 % Double Excitation Contribution (+/-): 1.2445 % / 6.0812 % ||T1||/||T2|| : 3.5568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.471213 | | 2 1 | 1 4 | 46 | | -0.772041 | | 2 1 | 2 4 | 47 | | 0.209451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.110803 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.059838 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.072835 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.087757 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.068451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.192535 Printed all double excitations greater than 0.054132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7951 % Double Excitation Contribution (+/-): 1.0505 % / 5.1544 % ||T1||/||T2|| : 3.8880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.790640 | | 1 2 | 3 1 | 78 | | 0.265913 | | 2 1 | 1 4 | 46 | | 0.442740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.056778 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.056469 | | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.079643 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.065650 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.054545 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.060392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.193696 Printed all double excitations greater than 0.049819 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= 0.259204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117240 3.190275 2 0.259377 7.058004 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= 0.259377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117241 3.190281 2 0.259377 7.058017 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 -124.168228546658753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5666 % Double Excitation Contribution (+/-): 0.2583 % / 1.1751 % ||T1||/||T2|| : 8.2923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934120 | | 2 1 | 2 5 | 62 | | -0.276621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.026725 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036403 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024524 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.025057 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.033982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7564 % Double Excitation Contribution (+/-): 1.2227 % / 6.0209 % ||T1||/||T2|| : 3.5784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.475612 | | 2 1 | 1 4 | 46 | | -0.769725 | | 2 1 | 2 4 | 47 | | 0.208870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.110444 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.059644 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.071570 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.086418 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.068025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.192620 Printed all double excitations greater than 0.053828 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117488 3.197021 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117489 3.197028 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 -124.310117310847687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6409 % Double Excitation Contribution (+/-): 0.2401 % / 1.1190 % ||T1||/||T2|| : 8.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934058 | | 2 1 | 2 5 | 62 | | -0.277008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.025364 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.035724 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024202 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.024440 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.031805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023316 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.352041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844597241 5.0194044248 2 0.2769149305 7.5352385678 3 0.3283142446 8.9338850505 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.243146192464096 @@ 3 2 -124.150690986083703 @@ 3 3 -124.099291672034340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1272 % Double Excitation Contribution : 12.8728 % ||T1||/||T2|| : 2.6016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.240244 | | 3 1 | 1 5 | 61 | | 0.873165 | | 3 1 | 2 5 | 62 | | -0.193323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.083440 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.087487 | | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.089146 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.091252 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.154732 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.097449 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.082758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.186684 Printed all double excitations greater than 0.071757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3822 % Double Excitation Contribution : 18.6178 % ||T1||/||T2|| : 2.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.833055 | | 1 3 | 3 1 | 84 | | 0.279049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.091368 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.131748 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.147460 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.209950 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.110565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.180424 Printed all double excitations greater than 0.086297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.8160 % Double Excitation Contribution : 29.1840 % ||T1||/||T2|| : 1.5577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.762064 | | 3 1 | 1 5 | 61 | | -0.271951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.295982 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.152919 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.225637 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.178948 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.117062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.168304 Printed all double excitations greater than 0.108044 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= 0.328314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184670 5.025129 2 0.277209 7.543238 3 0.328931 8.950676 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= 0.328931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184663 5.024943 2 0.277200 7.542984 3 0.328915 8.950239 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.098690668884686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2637 % Double Excitation Contribution : 12.7363 % ||T1||/||T2|| : 2.6176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.239805 | | 3 1 | 1 5 | 61 | | 0.874038 | | 3 1 | 2 5 | 62 | | -0.193427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.082385 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.086623 | | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.088860 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.089937 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.154136 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.097165 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.081312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.186830 Printed all double excitations greater than 0.071376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6071 % Double Excitation Contribution : 18.3929 % ||T1||/||T2|| : 2.1064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.834384 | | 1 3 | 3 1 | 84 | | 0.279329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.089687 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.130124 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.146090 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.208871 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.110129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.180673 Printed all double excitations greater than 0.085774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2108 % Double Excitation Contribution : 28.7892 % ||T1||/||T2|| : 1.5727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.764829 | | 3 1 | 1 5 | 61 | | -0.271755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.296235 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.153213 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.222073 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.175343 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.115333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.168773 Printed all double excitations greater than 0.107311 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= 0.277200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185097 5.036747 2 0.277804 7.559428 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= 0.277804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185091 5.036579 2 0.277796 7.559204 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 -124.149810268296861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5353 % Double Excitation Contribution : 12.4647 % ||T1||/||T2|| : 2.6500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.238812 | | 3 1 | 1 5 | 61 | | 0.875813 | | 3 1 | 2 5 | 62 | | -0.193607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.080299 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.084873 | | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.088290 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087306 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.152924 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.096578 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.078403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.187121 Printed all double excitations greater than 0.070611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0577 % Double Excitation Contribution : 17.9423 % ||T1||/||T2|| : 2.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.837043 | | 1 3 | 3 1 | 84 | | 0.279836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086283 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.126896 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.143292 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.206710 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.109223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.181171 Printed all double excitations greater than 0.084717 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185796 5.055766 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185791 5.055642 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 -124.241814472896365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9516 % Double Excitation Contribution : 12.0484 % ||T1||/||T2|| : 2.7018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.237378 | | 3 1 | 1 5 | 61 | | 0.878501 | | 3 1 | 2 5 | 62 | | -0.193906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.077007 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.082093 | | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.087381 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.083264 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.150983 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.095634 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.073954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.187565 Printed all double excitations greater than 0.069422 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.282751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1171961078 3.1890683181 2 0.2589840270 7.0473138616 3 0.2699018286 7.3444023561 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.310409808769009 @@ 3 2 -124.168621889649813 @@ 3 3 -124.157704088032943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5524 % Double Excitation Contribution (+/-): 0.2620 % / 1.1856 % ||T1||/||T2|| : 8.2511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934130 | | 3 1 | 2 5 | 62 | | -0.276559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.026997 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036527 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024585 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.034355 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.025181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5672 % Double Excitation Contribution (+/-): 1.2706 % / 6.1622 % ||T1||/||T2|| : 3.5290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.465312 | | 3 1 | 1 4 | 46 | | -0.775114 | | 3 1 | 2 4 | 47 | | 0.210236 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.111529 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.060193 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.069088 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.089320 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.074364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192424 Printed all double excitations greater than 0.054526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7609 % Double Excitation Contribution (+/-): 1.0616 % / 5.1775 % ||T1||/||T2|| : 3.8766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.793600 | | 1 3 | 3 1 | 84 | | 0.267076 | | 3 1 | 1 4 | 46 | | 0.436814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.056106 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.061019 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.066237 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.056627 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.080231 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.055189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193660 Printed all double excitations greater than 0.049957 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= 0.269902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117221 3.189757 2 0.259204 7.053300 3 0.270063 7.348788 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= 0.270063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117222 3.189763 2 0.259204 7.053311 3 0.270064 7.348810 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 -124.157542124507344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5602 % Double Excitation Contribution (+/-): 0.2600 % / 1.1798 % ||T1||/||T2|| : 8.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934124 | | 3 1 | 2 5 | 62 | | -0.276591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.026842 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036459 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024551 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.034150 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.025114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6743 % Double Excitation Contribution (+/-): 1.2445 % / 6.0812 % ||T1||/||T2|| : 3.5568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.471213 | | 3 1 | 1 4 | 46 | | -0.772041 | | 3 1 | 2 4 | 47 | | 0.209451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.110803 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.059838 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.068451 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.087757 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.072835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.192535 Printed all double excitations greater than 0.054132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7951 % Double Excitation Contribution (+/-): 1.0505 % / 5.1544 % ||T1||/||T2|| : 3.8880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.790640 | | 1 3 | 3 1 | 84 | | 0.265913 | | 3 1 | 1 4 | 46 | | 0.442740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.056778 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.060392 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.065650 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.056469 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.079643 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.054545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.193696 Printed all double excitations greater than 0.049819 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= 0.259204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117240 3.190275 2 0.259377 7.058004 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= 0.259377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117241 3.190281 2 0.259377 7.058017 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 -124.168228546658753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5666 % Double Excitation Contribution (+/-): 0.2583 % / 1.1751 % ||T1||/||T2|| : 8.2923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934120 | | 3 1 | 2 5 | 62 | | -0.276621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.026725 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.036403 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024524 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.033982 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.025057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7564 % Double Excitation Contribution (+/-): 1.2227 % / 6.0209 % ||T1||/||T2|| : 3.5784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.475612 | | 3 1 | 1 4 | 46 | | -0.769725 | | 3 1 | 2 4 | 47 | | 0.208870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.110444 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.059644 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.068025 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.086418 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.071570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.192620 Printed all double excitations greater than 0.053828 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117488 3.197021 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117489 3.197028 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 -124.310117310847687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6409 % Double Excitation Contribution (+/-): 0.2401 % / 1.1190 % ||T1||/||T2|| : 8.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934058 | | 3 1 | 2 5 | 62 | | -0.277008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.025364 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.035724 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.024202 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.031805 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.024440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023316 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.419618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1916511683 5.2150935748 2 0.1944866335 5.2922505083 3 0.3581255015 9.7450906165 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.235954748304195 @@ 4 2 -124.233119283083553 @@ 4 3 -124.069480415107080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9685 % Double Excitation Contribution : 23.0315 % ||T1||/||T2|| : 1.8281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.604277 | | 3 2 | 1 1 | 31 | | 0.604277 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.152351 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.142367 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.142367 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.144968 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.152351 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.144968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.175463 Printed all double excitations greater than 0.095982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5625 % Double Excitation Contribution : 22.4375 % ||T1||/||T2|| : 1.8593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.606682 | | 3 2 | 1 1 | 31 | | -0.606682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.152668 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.141839 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.141839 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.141839 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.152668 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.141839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.176139 Printed all double excitations greater than 0.094737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5894 % Double Excitation Contribution : 95.4106 % ||T1||/||T2|| : 0.2193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.200683 | | 4 1 | 3 5 | 27 | | 0.047126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.885133 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.213465 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.213465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.042846 Printed all double excitations greater than 0.195357 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= 0.358126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193870 5.275480 2 0.196597 5.349669 3 0.360631 9.813270 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= 0.360631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193786 5.273187 2 0.196517 5.347499 3 0.360533 9.810614 Converged root to diff. 0.000098 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.067072485551634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9769 % Double Excitation Contribution : 22.0231 % ||T1||/||T2|| : 1.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.608427 | | 3 2 | 1 1 | 31 | | 0.608427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.148991 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.136957 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.136957 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.139925 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.148991 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.139925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.176609 Printed all double excitations greater than 0.093857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5994 % Double Excitation Contribution : 21.4006 % ||T1||/||T2|| : 1.9164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.610929 | | 3 2 | 1 1 | 31 | | -0.610929 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.149430 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.136179 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.136179 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.136179 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.149430 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.136179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.177313 Printed all double excitations greater than 0.092521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6878 % Double Excitation Contribution : 95.3122 % ||T1||/||T2|| : 0.2218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.202791 | | 4 1 | 3 5 | 27 | | 0.047421 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.883863 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.213709 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.213709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.043302 Printed all double excitations greater than 0.195256 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= 0.196517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198634 5.405099 2 0.201130 5.473036 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= 0.201130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198518 5.401955 2 0.201018 5.469987 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= 0.201018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198521 5.402036 2 0.201021 5.470067 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 -124.226584664167731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1321 % Double Excitation Contribution : 19.8679 % ||T1||/||T2|| : 2.0083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.617236 | | 3 2 | 1 1 | 31 | | 0.617236 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.141345 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.125106 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.125106 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.128815 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.141345 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.179033 Printed all double excitations greater than 0.089147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8020 % Double Excitation Contribution : 19.1980 % ||T1||/||T2|| : 2.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.619885 | | 3 2 | 1 1 | 31 | | -0.619885 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.141989 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.123828 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.123828 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.123828 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.141989 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.123828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.179780 Printed all double excitations greater than 0.087631 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198581 5.403664 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 -124.229024923963863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1606 % Double Excitation Contribution : 19.8394 % ||T1||/||T2|| : 2.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.617347 | | 3 2 | 1 1 | 31 | | 0.617347 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.141266 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.124937 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.124937 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.128654 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.141266 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.179065 Printed all double excitations greater than 0.089083 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.391782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1934204764 5.2632388970 2 0.1944469390 5.2911703660 3 0.3073647860 8.3638212847 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.234185440216351 @@ 4 2 -124.233158977586356 @@ 4 3 -124.120241130593641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1978 % Double Excitation Contribution (+/-): 2.5496 % / 6.2526 % ||T1||/||T2|| : 3.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.657746 | | 3 2 | 1 1 | 31 | | 0.657746 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.079702 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.082192 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.071023 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.071023 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.074243 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.079702 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.082192 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.074243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7917 % Double Excitation Contribution (+/-): 2.6117 % / 6.5966 % ||T1||/||T2|| : 3.1400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.656478 | | 3 2 | 1 1 | 31 | | -0.656478 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.080359 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.082763 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.072053 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.072053 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.076692 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.080359 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.082763 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.076692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190569 Printed all double excitations greater than 0.060690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9079 % Double Excitation Contribution (+/-): 13.5795 % / 84.5126 % ||T1||/||T2|| : 0.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.095511 | | 3 2 | 1 1 | 31 | | -0.095511 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.214954 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.336596 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.818341 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.223471 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.223471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.027625 Printed all double excitations greater than 0.198083 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= 0.307365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195849 5.329309 2 0.197095 5.363217 3 0.311679 8.481205 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= 0.311679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195737 5.326281 2 0.196971 5.359856 3 0.311469 8.475503 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= 0.311469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195735 5.326220 2 0.196969 5.359799 3 0.311479 8.475782 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 -124.116126647841455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7917 % Double Excitation Contribution (+/-): 2.3979 % / 5.8104 % ||T1||/||T2|| : 3.3441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.660147 | | 3 2 | 1 1 | 31 | | 0.660147 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.076940 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.079648 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.066275 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.066275 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.069910 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.076940 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.079648 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.069910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.191616 Printed all double excitations greater than 0.057300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3950 % Double Excitation Contribution (+/-): 2.4523 % / 6.1526 % ||T1||/||T2|| : 3.2590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.658936 | | 3 2 | 1 1 | 31 | | -0.658936 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.077510 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.080153 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.067458 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.067458 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.072749 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.077510 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.080153 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.072749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191202 Printed all double excitations greater than 0.058668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9749 % Double Excitation Contribution (+/-): 13.2807 % / 84.7444 % ||T1||/||T2|| : 0.1419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.097243 | | 3 2 | 1 1 | 31 | | -0.097243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.209495 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.332722 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.819892 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.224115 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.224115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.028106 Printed all double excitations greater than 0.198015 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= 0.196969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198516 5.401896 2 0.200011 5.442587 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= 0.200011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198451 5.400114 2 0.199937 5.440554 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 -124.227669215906843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4481 % Double Excitation Contribution (+/-): 2.2259 % / 5.3260 % ||T1||/||T2|| : 3.4988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.662802 | | 3 2 | 1 1 | 31 | | 0.662802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.073720 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.076632 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.060937 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.060937 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.064979 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.073720 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.076632 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.064979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192300 Printed all double excitations greater than 0.054961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0659 % Double Excitation Contribution (+/-): 2.2717 % / 5.6624 % ||T1||/||T2|| : 3.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661669 | | 3 2 | 1 1 | 31 | | -0.661669 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.074183 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.077044 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.062270 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.062270 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.068222 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.074183 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.077044 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.068222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191902 Printed all double excitations greater than 0.056335 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198490 5.401192 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 -124.229115745994918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4555 % Double Excitation Contribution (+/-): 2.2240 % / 5.3205 % ||T1||/||T2|| : 3.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.662829 | | 3 2 | 1 1 | 31 | | 0.662829 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.073690 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.076599 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.060884 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.060884 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.064921 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.073690 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.076599 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.064921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192308 Printed all double excitations greater than 0.054935 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0333965628 Total MP2 energy: -124.3965036263 Total CC2 energy: -124.4108885397 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1802897 | 4.90593 | 39569.005 | 86.11 | | ^1A1 | 2 | 0.1823705 | 4.96255 | 40025.697 | 89.09 | | ^1A1 | 3 | 0.3199820 | 8.70715 | 70227.940 | 93.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1783888 | 4.85421 | 39151.821 | 95.70 | | ^3A1 | 2 | 0.1822284 | 4.95869 | 39994.519 | 95.42 | | ^3A1 | 3 | 0.2181598 | 5.93643 | 47880.552 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1818095 | 4.94729 | 39902.574 | 92.08 | | ^1B1 | 2 | 0.2836788 | 7.71929 | 62260.307 | 90.19 | | ^1B1 | 3 | 0.3496726 | 9.51508 | 76744.270 | 92.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1065444 | 2.89922 | 23383.785 | 99.15 | | ^3B1 | 2 | 0.2649282 | 7.20906 | 58145.014 | 97.03 | | ^3B1 | 3 | 0.2749770 | 7.48251 | 60350.486 | 96.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1818095 | 4.94729 | 39902.574 | 92.08 | | ^1B2 | 2 | 0.2836788 | 7.71929 | 62260.307 | 90.19 | | ^1B2 | 3 | 0.3496726 | 9.51508 | 76744.270 | 92.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1065444 | 2.89922 | 23383.785 | 99.15 | | ^3B2 | 2 | 0.2649282 | 7.20906 | 58145.014 | 97.03 | | ^3B2 | 3 | 0.2749770 | 7.48251 | 60350.486 | 96.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1823695 | 4.96253 | 40025.477 | 86.65 | | ^1A2 | 2 | 0.1844000 | 5.01778 | 40471.111 | 87.42 | | ^1A2 | 3 | 0.4807341 | 13.08144 | 105508.946 | 87.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1822280 | 4.95868 | 39994.422 | 95.42 | | ^3A2 | 2 | 0.1840716 | 5.00884 | 40399.041 | 95.14 | | ^3A2 | 3 | 0.4815637 | 13.10401 | 105691.005 | 94.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2305988861 2 ^1A1 -124.2285180460 3 ^1A1 -124.0909064983 1 ^3A1 -124.2324997159 2 ^3A1 -124.2286601028 3 ^3A1 -124.1927286920 1 ^1B1 -124.2290790340 2 ^1B1 -124.1272097045 3 ^1B1 -124.0612159147 1 ^3B1 -124.3043441742 2 ^3B1 -124.1459603582 3 ^3B1 -124.1359114922 1 ^1B2 -124.2290790340 2 ^1B2 -124.1272097045 3 ^1B2 -124.0612159147 1 ^3B2 -124.3043441742 2 ^3B2 -124.1459603582 3 ^3B2 -124.1359114922 1 ^1A2 -124.2285190448 2 ^1A2 -124.2264885872 3 ^1A2 -123.9301544055 1 ^3A2 -124.2286605428 2 ^3A2 -124.2268169642 3 ^3A2 -123.9293248831 Total SCF energy: -124.0333965628 Total RSTAR energy: -124.4108885397 Total CCSD energy: -124.4080870899 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2271965 | 6.18233 | 49863.868 | 92.06 | | ^1A1 | 2 | 0.2408823 | 6.55474 | 52867.553 | 92.01 | | ^1A1 | 3 | 0.3389550 | 9.22343 | 74392.020 | 91.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2140390 | 5.82430 | 46976.141 | 98.08 | | ^3A1 | 2 | 0.2201758 | 5.99129 | 48323.009 | 98.19 | | ^3A1 | 3 | 0.2236900 | 6.08691 | 49094.283 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1911500 | 5.20146 | 41952.579 | 92.34 | | ^1B1 | 2 | 0.2882493 | 7.84366 | 63263.404 | 90.94 | | ^1B1 | 3 | 0.3520409 | 9.57952 | 77264.042 | 86.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1156278 | 3.14639 | 25377.371 | 99.17 | | ^3B1 | 2 | 0.2700510 | 7.34846 | 59269.343 | 97.54 | | ^3B1 | 3 | 0.2827506 | 7.69404 | 62056.582 | 96.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1911500 | 5.20146 | 41952.579 | 92.34 | | ^1B2 | 2 | 0.2882493 | 7.84366 | 63263.404 | 90.94 | | ^1B2 | 3 | 0.3520409 | 9.57952 | 77264.042 | 86.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1156278 | 3.14639 | 25377.371 | 99.17 | | ^3B2 | 2 | 0.2700510 | 7.34846 | 59269.343 | 97.54 | | ^3B2 | 3 | 0.2827506 | 7.69404 | 62056.582 | 96.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2271956 | 6.18231 | 49863.676 | 91.35 | | ^1A2 | 2 | 0.2288562 | 6.22749 | 50228.136 | 92.06 | | ^1A2 | 3 | 0.4196177 | 11.41838 | 92095.435 | 7.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2236865 | 6.08682 | 49093.517 | 97.10 | | ^3A2 | 2 | 0.2271363 | 6.18069 | 49850.645 | 96.87 | | ^3A2 | 3 | 0.3917822 | 10.66094 | 85986.253 | 2.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1808905879 2 ^1A1 -124.1672047926 3 ^1A1 -124.0691321020 1 ^3A1 -124.1940480399 2 ^3A1 -124.1879112587 3 ^3A1 -124.1843970769 1 ^1B1 -124.2169370733 2 ^1B1 -124.1198378098 3 ^1B1 -124.0560462070 1 ^3B1 -124.2924592770 2 ^3B1 -124.1380360905 3 ^3B1 -124.1253364941 1 ^1B2 -124.2169370733 2 ^1B2 -124.1198378098 3 ^1B2 -124.0560462070 1 ^3B2 -124.2924592770 2 ^3B2 -124.1380360905 3 ^3B2 -124.1253364941 1 ^1A2 -124.1808914610 2 ^1A2 -124.1792308614 3 ^1A2 -123.9884694078 1 ^3A2 -124.1844005649 2 ^3A2 -124.1809508374 3 ^3A2 -124.0163048919 Total SCF energy: -124.0333965628 Total RSTAR energy: -124.4080870899 Total CC3 energy: -124.4276059166 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1985852 | 5.40378 | 43584.416 | 82.92 | | ^1A1 | 2 | 0.1999013 | 5.43959 | 43873.271 | 78.04 | | ^1A1 | 3 | 0.3264105 | 8.88208 | 71638.819 | 86.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1943763 | 5.28925 | 42660.676 | 92.81 | | ^3A1 | 2 | 0.1984975 | 5.40139 | 43565.173 | 92.46 | | ^3A1 | 3 | 0.2177300 | 5.92474 | 47786.219 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1857914 | 5.05564 | 40776.508 | 87.95 | | ^1B1 | 2 | 0.2777956 | 7.55920 | 60969.097 | 82.06 | | ^1B1 | 3 | 0.3289152 | 8.95024 | 72188.552 | 71.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1174886 | 3.19703 | 25785.768 | 98.64 | | ^3B1 | 2 | 0.2593774 | 7.05802 | 56926.752 | 92.76 | | ^3B1 | 3 | 0.2700638 | 7.34881 | 59272.151 | 93.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1857914 | 5.05564 | 40776.508 | 87.95 | | ^1B2 | 2 | 0.2777956 | 7.55920 | 60969.097 | 82.06 | | ^1B2 | 3 | 0.3289152 | 8.95024 | 72188.552 | 71.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1174886 | 3.19703 | 25785.768 | 98.64 | | ^3B2 | 2 | 0.2593774 | 7.05802 | 56926.752 | 92.76 | | ^3B2 | 3 | 0.2700638 | 7.34881 | 59272.151 | 93.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1985810 | 5.40366 | 43583.490 | 80.16 | | ^1A2 | 2 | 0.2010213 | 5.47007 | 44119.065 | 80.80 | | ^1A2 | 3 | 0.3605334 | 9.81061 | 79127.941 | 4.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1984902 | 5.40119 | 43563.557 | 92.46 | | ^3A2 | 2 | 0.1999367 | 5.44055 | 43881.033 | 92.07 | | ^3A2 | 3 | 0.3114793 | 8.47578 | 68361.797 | 1.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2290207031 2 ^1A1 -124.2277045852 3 ^1A1 -124.1011954364 1 ^3A1 -124.2332295719 2 ^3A1 -124.2291083796 3 ^3A1 -124.2098758797 1 ^1B1 -124.2418144729 2 ^1B1 -124.1498102683 3 ^1B1 -124.0986906689 1 ^3B1 -124.3101173108 2 ^3B1 -124.1682285467 3 ^3B1 -124.1575421245 1 ^1B2 -124.2418144729 2 ^1B2 -124.1498102683 3 ^1B2 -124.0986906689 1 ^3B2 -124.3101173108 2 ^3B2 -124.1682285467 3 ^3B2 -124.1575421245 1 ^1A2 -124.2290249240 2 ^1A2 -124.2265846642 3 ^1A2 -124.0670724856 1 ^3A2 -124.2291157460 2 ^3A2 -124.2276692159 3 ^3A2 -124.1161266478 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 35520.303 3599.875 Date and time (Linux) : Wed Oct 9 16:56:09 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 52 minutes 1 second Total wall time used in DALTON: 1 hour 0 minutes 0 seconds Date and time (Linux) : Wed Oct 9 16:56:09 2019 Host name : nazare077.cluster