************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:30:14 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.21071248 Isotope 1 5 : 0.00000000 0.00000000 -2.08928752 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 -2.0892875224 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2107124776 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 21.255647 0.000000 1.000000 0.000000 IC 21.255647 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 23776.22 MHz ( 0.793089 cm-1) @ Nuclear repulsion energy : 13.636363636364 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 0.44997469 1.14372150 3.81504427 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 0.62 seconds Total CPU time used in HERMIT: 0.66 seconds Total wall time used in HERMIT: 0.16 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 -26.383225 -7.696234 -1.637940 -0.790072 -0.437012 -0.240617 Huckel EWMO eigenvalues for symmetry : 2 -0.743116 -0.296784 Huckel EWMO eigenvalues for symmetry : 3 -0.743116 -0.296784 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:30:14 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.951244098 1.53D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.987787 @ MULPOP B 0.70; F -0.70; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.032051465 8.03D-01 -8.08D-02 5 1 1 0 Virial theorem: -V/T = 2.014313 @ MULPOP B 0.42; F -0.42; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.054596410 1.15D-01 -2.25D-02 5 1 1 0 Virial theorem: -V/T = 2.003126 @ MULPOP B 0.48; F -0.48; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.056756630 4.99D-02 -2.16D-03 5 1 1 0 Virial theorem: -V/T = 2.003336 @ MULPOP B 0.48; F -0.48; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.057341478 2.18D-02 -5.85D-04 5 1 1 0 Virial theorem: -V/T = 2.003492 @ MULPOP B 0.48; F -0.48; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.057482837 3.94D-03 -1.41D-04 5 1 1 0 Virial theorem: -V/T = 2.003475 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 7 -124.057486694 6.43D-04 -3.86D-06 5 1 1 0 Virial theorem: -V/T = 2.003473 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 8 -124.057486762 1.37D-04 -6.80D-08 5 1 1 0 Virial theorem: -V/T = 2.003475 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 9 -124.057486763 1.45D-05 -1.02D-09 5 1 1 0 Virial theorem: -V/T = 2.003473 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 10 -124.057486763 2.49D-06 -1.49D-11 5 1 1 0 Virial theorem: -V/T = 2.003473 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 11 -124.057486763 5.26D-07 -9.66D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.057486763469 5.26D-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 -26.25258337 -7.81066052 -1.49951374 -0.66981385 -0.46230591 0.13600760 0.18441306 0.33778939 0.52101542 0.63073785 0.78373667 0.99692632 1.16151485 1.52982843 1.83911925 1.88903362 1.97545165 2.32185796 2.38740443 2.66625832 3.13803716 3.65316983 3.94638065 4.74838493 5.47333394 2 B1 -0.59100171 0.02923295 0.28091635 0.58713629 1.03506290 1.13161884 1.79155682 1.86742836 2.05438978 2.39970774 2.83119430 4.07703362 7.44812003 7.50600636 9.07217678 9.14196322 3 B2 -0.59100171 0.02923295 0.28091635 0.58713629 1.03506290 1.13161884 1.79155682 1.86742836 2.05438978 2.39970774 2.83119430 4.07703362 7.44812003 7.50600636 9.07217678 9.14196322 4 A2 0.52101542 1.83911925 1.97545165 2.38740443 7.44751261 8.92563186 E(LUMO) : 0.02923295 au (symmetry 3) - E(HOMO) : -0.46230591 au (symmetry 1) ------------------------------------------ gap : 0.49153886 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.403 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.057486763469 @ Nuclear repulsion: 13.636363636364 @ Electronic energy: -137.693850399833 @ Final gradient norm: 0.000000526479 Date and time (Linux) : Wed Oct 9 16:30:14 2019 Host name : nazare066.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 0.9983 -0.0046 0.0069 -0.0056 0.0036 -0.0007 2 B :s 0.0004 -0.0085 0.0719 -0.5911 -0.8143 0.3118 -0.3547 3 B :s -0.0001 0.0024 -0.0046 -0.0203 -0.0153 0.0676 -1.0890 4 B :s 0.0002 -0.0016 -0.0077 0.1595 -0.0226 -0.1324 4.7574 5 B :pz -0.0003 0.0095 0.0721 -0.1779 0.4301 0.7205 0.1786 6 B :pz 0.0011 -0.0078 -0.0213 0.0352 -0.0143 -0.5130 0.1339 7 B :pz 0.0004 -0.0030 -0.0162 0.0762 -0.0752 0.8170 -0.1346 8 B :dxx -0.0000 0.0006 -0.0027 0.0015 -0.0062 0.0135 -0.1509 9 B :dyy -0.0000 0.0006 -0.0027 0.0015 -0.0062 0.0135 -0.1509 10 B :dzz -0.0000 0.0007 0.0065 -0.0178 0.0125 0.0028 -0.1432 11 B :dxx -0.0001 0.0016 -0.0050 -0.0079 -0.0051 0.0664 -0.8069 12 B :dyy -0.0001 0.0016 -0.0050 -0.0079 -0.0051 0.0664 -0.8069 13 B :dzz 0.0003 0.0009 0.0038 -0.0169 0.0135 0.0332 -0.8595 14 B :fxxz -0.0001 0.0001 -0.0003 0.0009 -0.0015 0.0385 -0.0072 15 B :fyyz -0.0001 0.0001 -0.0003 0.0009 -0.0015 0.0385 -0.0072 16 B :fzzz -0.0000 -0.0001 0.0037 -0.0061 0.0018 0.0361 -0.0087 17 F :s 0.9949 0.0000 -0.0074 0.0036 -0.0011 -0.0043 -0.0016 18 F :s -0.0178 0.0004 0.9435 0.1634 0.0281 -0.2230 -0.0790 19 F :s 0.0062 -0.0004 0.0017 -0.0038 0.0001 0.0719 0.0317 20 F :s -0.0000 0.0025 0.0130 0.0639 0.0161 -0.6614 -0.2244 21 F :pz -0.0013 -0.0003 -0.0233 0.7138 -0.4655 0.3080 -0.0395 22 F :pz 0.0002 -0.0007 -0.0168 0.0035 0.0049 -0.0243 0.0344 23 F :pz 0.0010 -0.0011 0.0018 0.0125 -0.0417 0.1248 -0.0687 27 F :dxx 0.0027 -0.0003 0.0008 -0.0008 -0.0016 0.0567 0.0295 28 F :dyy 0.0027 -0.0003 0.0008 -0.0008 -0.0016 0.0567 0.0295 29 F :dzz 0.0026 -0.0000 0.0045 -0.0139 0.0048 0.0565 0.0139 Orbital 8 9 10 11 12 13 14 1 B :s 0.0301 0.0000 0.1853 -0.4541 0.1523 0.0746 0.0500 2 B :s 0.3574 0.0000 1.0355 -2.6549 0.5708 0.3437 0.1566 3 B :s 0.2014 0.0000 -0.2503 1.4193 0.1122 -0.0728 0.4163 4 B :s -1.0704 -0.0000 0.4970 -3.1497 -1.1349 0.4969 -0.5987 5 B :pz 0.5599 0.0000 0.3539 0.3660 -0.4434 3.0778 -3.9422 6 B :pz 1.3276 -0.0000 0.4007 0.1368 0.7235 -4.2482 7.3734 7 B :pz -1.5197 -0.0000 0.1574 0.0055 -0.4235 0.0047 1.2387 8 B :dxx 0.0259 -0.0226 -0.0258 0.1958 -0.0013 -0.0314 0.0487 9 B :dyy 0.0259 0.0226 -0.0258 0.1958 -0.0013 -0.0314 0.0487 10 B :dzz 0.0279 0.0000 -0.0674 0.1802 0.0543 0.0736 0.0834 11 B :dxx 0.1968 0.5115 -0.5466 1.2209 0.2730 -0.0765 0.1580 12 B :dyy 0.1968 -0.5115 -0.5466 1.2209 0.2730 -0.0765 0.1580 13 B :dzz -0.0211 0.0000 0.6635 1.6760 -0.1976 0.1156 1.3321 14 B :fxxz -0.0733 0.0031 -0.0183 0.0021 -0.0494 0.2688 -0.3298 15 B :fyyz -0.0733 -0.0031 -0.0183 0.0021 -0.0494 0.2688 -0.3298 16 B :fzzz -0.0996 -0.0000 0.0274 0.0293 0.0152 0.3823 -0.3980 17 F :s -0.0096 -0.0000 0.0541 0.0297 0.0227 0.0634 0.1199 18 F :s -0.0713 -0.0000 -0.0713 -0.0154 -0.0939 0.5058 0.6236 19 F :s -0.1072 -0.0000 -0.0491 -0.0143 -0.3649 0.6366 0.8016 20 F :s 0.8240 0.0000 -0.9903 -0.7280 1.8768 -3.5822 -6.1231 21 F :pz 0.3759 0.0000 0.0872 0.0331 -0.2705 -0.0131 0.0837 22 F :pz -0.0151 -0.0000 -0.2355 -0.1543 -1.1125 -0.4809 -0.7456 23 F :pz 0.0162 0.0000 0.9491 0.7150 1.2746 0.8248 2.2967 24 F :dxx -0.0094 0.0008 -0.0142 -0.0062 -0.0378 0.0484 0.0572 25 F :dyy -0.0094 -0.0008 -0.0142 -0.0062 -0.0378 0.0484 0.0572 26 F :dzz -0.0089 0.0000 -0.0027 -0.0015 -0.0329 0.0596 0.0637 27 F :dxx -0.0934 0.0067 -0.0058 0.0107 -0.2652 0.4760 0.5963 28 F :dyy -0.0934 -0.0067 -0.0058 0.0107 -0.2652 0.4760 0.5963 29 F :dzz -0.0583 0.0000 -0.0472 -0.0231 -0.2571 0.5069 0.6884 30 F :fxxz 0.0040 -0.0003 0.0149 0.0091 0.0755 0.0263 0.0484 31 F :fyyz 0.0040 0.0003 0.0149 0.0091 0.0755 0.0263 0.0484 32 F :fzzz 0.0009 0.0000 0.0163 0.0099 0.0760 0.0298 0.0469 Orbital 15 8 B :dxx 0.0259 9 B :dyy -0.0259 11 B :dxx -0.0290 12 B :dyy 0.0290 14 B :fxxz 0.4699 15 B :fyyz -0.4699 27 F :dxx 0.1352 28 F :dyy -0.1352 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1062 -0.8181 0.2401 -0.1145 0.2385 4.6125 0.0803 2 B :px 0.0138 0.2166 1.7700 0.1996 -0.4577 -6.9272 -0.3287 3 B :px -0.0048 -0.3817 -1.4449 -0.1028 -0.3485 -0.5915 0.0474 4 B :dxz -0.0096 -0.0028 0.0078 0.0411 -0.0118 0.0071 0.4784 5 B :dxz -0.0298 0.0208 0.0048 -1.0870 -0.5018 -0.0331 -0.2934 6 B :fxxx 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835 7 B :fxyy 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835 8 B :fxzz -0.0081 -0.0133 -0.1178 -0.0126 0.0010 0.4875 0.5021 9 F :px -0.9365 0.2218 0.0116 0.2422 -0.2520 0.0577 -0.2321 10 F :px 0.0103 -0.0488 -0.0500 0.1144 -1.3857 0.0600 0.2164 11 F :px -0.0477 0.0837 0.0638 0.0894 1.7238 -0.0158 0.0219 13 F :dxz 0.0128 0.0060 -0.0071 -0.0022 0.0399 0.0161 -0.3753 14 F :fxxx -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183 15 F :fxyy -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183 16 F :fxzz -0.0022 0.0034 0.0044 -0.0080 0.0953 -0.0034 -0.0100 Orbital 8 9 10 11 1 B :px 0.0000 -0.0231 0.3396 0.4552 2 B :px 0.0000 -0.1539 -5.5178 -0.5063 3 B :px 0.0000 0.1145 0.6318 -0.1957 4 B :dxz -0.0000 -1.1134 0.0365 -0.0493 5 B :dxz 0.0000 0.7104 -0.0785 -0.3814 6 B :fxxx -0.2041 -0.0354 0.8646 0.1014 7 B :fxyy 0.6124 -0.0354 0.8646 0.1014 8 B :fxzz 0.0000 0.2935 0.7838 -0.4449 9 F :px -0.0000 0.0221 -0.0191 0.0185 10 F :px 0.0000 -0.0202 0.0371 -0.1837 11 F :px -0.0000 -0.3093 0.0941 0.5013 13 F :dxz -0.0000 -0.0903 -0.0543 -1.0231 14 F :fxxx -0.0004 0.0061 -0.0031 0.0127 15 F :fxyy 0.0013 0.0061 -0.0031 0.0127 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1062 -0.8181 0.2401 -0.1145 0.2385 4.6125 0.0803 2 B :py 0.0138 0.2166 1.7700 0.1996 -0.4577 -6.9272 -0.3287 3 B :py -0.0048 -0.3817 -1.4449 -0.1028 -0.3485 -0.5915 0.0474 4 B :dyz -0.0096 -0.0028 0.0078 0.0411 -0.0118 0.0071 0.4784 5 B :dyz -0.0298 0.0208 0.0048 -1.0870 -0.5018 -0.0331 -0.2934 6 B :fxxy 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835 7 B :fyyy 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835 8 B :fyzz -0.0081 -0.0133 -0.1178 -0.0126 0.0010 0.4875 0.5021 9 F :py -0.9365 0.2218 0.0116 0.2422 -0.2520 0.0577 -0.2321 10 F :py 0.0103 -0.0488 -0.0500 0.1144 -1.3857 0.0600 0.2164 11 F :py -0.0477 0.0837 0.0638 0.0894 1.7238 -0.0158 0.0219 13 F :dyz 0.0128 0.0060 -0.0071 -0.0022 0.0399 0.0161 -0.3753 14 F :fxxy -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183 15 F :fyyy -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183 16 F :fyzz -0.0022 0.0034 0.0044 -0.0080 0.0953 -0.0034 -0.0100 Orbital 8 9 10 11 1 B :py 0.0000 -0.0231 0.3396 0.4552 2 B :py 0.0000 -0.1539 -5.5178 -0.5063 3 B :py 0.0000 0.1145 0.6318 -0.1957 4 B :dyz -0.0000 -1.1134 0.0365 -0.0493 5 B :dyz 0.0000 0.7104 -0.0785 -0.3814 6 B :fxxy 0.6124 -0.0354 0.8646 0.1014 7 B :fyyy -0.2041 -0.0354 0.8646 0.1014 8 B :fyzz 0.0000 0.2935 0.7838 -0.4449 9 F :py -0.0000 0.0221 -0.0191 0.0185 10 F :py 0.0000 -0.0202 0.0371 -0.1837 11 F :py -0.0000 -0.3093 0.0941 0.5013 13 F :dyz -0.0000 -0.0903 -0.0543 -1.0231 14 F :fxxy 0.0013 0.0061 -0.0031 0.0127 15 F :fyyy -0.0004 0.0061 -0.0031 0.0127 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0452 -0.0518 1.1920 0.1085 -0.0025 -0.0123 2 B :dxy 1.0231 0.0580 -0.6126 -0.1399 0.0201 0.0370 3 B :fxyz 0.0063 -0.9398 -0.0112 -0.3507 0.0503 0.0429 4 F :dxy 0.0015 0.0074 0.0006 -0.0093 -0.0188 1.1600 5 F :dxy 0.0133 -0.2704 -0.0706 0.9730 0.0062 -0.5826 6 F :fxyz -0.0007 0.0105 -0.0014 0.0009 1.0008 0.0183 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:30:14 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2526 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8107 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.3950383542901363 Iter. 1: Coupled cluster CC2 energy : -124.3943433915310379 Iter. 2: Coupled cluster CC2 energy : -124.4015898842382057 Iter. 3: Coupled cluster CC2 energy : -124.4058392456650921 Iter. 4: Coupled cluster CC2 energy : -124.4068339871440401 Iter. 5: Coupled cluster CC2 energy : -124.4070293030642205 Iter. 6: Coupled cluster CC2 energy : -124.4071563479301261 Iter. 7: Coupled cluster CC2 energy : -124.4071996987423461 Iter. 8: Coupled cluster CC2 energy : -124.4071905227123409 Iter. 9: Coupled cluster CC2 energy : -124.4071896088155995 Iter. 10: Coupled cluster CC2 energy : -124.4071897807963012 Iter. 11: Coupled cluster CC2 energy : -124.4071893606702019 Iter. 12: Coupled cluster CC2 energy : -124.4071891653721025 Iter. 13: Coupled cluster CC2 energy : -124.4071889798295842 Iter. 14: Coupled cluster CC2 energy : -124.4071888596907058 Iter. 15: Coupled cluster CC2 energy : -124.4071888172220213 Iter. 16: Coupled cluster CC2 energy : -124.4071887923236801 Iter. 17: Coupled cluster CC2 energy : -124.4071887935498353 CC2 energy converged to within 0.10D-07 is -124.407188793550 Final 2-norm of the CC vector function: 3.86564020D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0574867635 Total MP2 energy: -124.3950383543 Total CC2 energy: -124.4071887935 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2201958370 5.9918335231 2 0.2217593794 6.0343796742 3 0.3425498141 9.3212546017 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.186992956509371 @@ 1 2 -124.185429414181385 @@ 1 3 -124.064638979479568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3916 % Double Excitation Contribution : 9.6084 % ||T1||/||T2|| : 3.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.655227 | | 3 3 | 1 1 | 97 | | 0.655227 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067123 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.067123 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.108494 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.108494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8369 % Double Excitation Contribution : 12.1631 % ||T1||/||T2|| : 2.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.631352 | | 3 3 | 1 1 | 97 | | 0.631352 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.105857 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.178791 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.105857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.187443 Printed all double excitations greater than 0.069751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6373 % Double Excitation Contribution : 5.3627 % ||T1||/||T2|| : 4.2009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.917523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.055111 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.053571 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.070501 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.070501 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.048863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.194563 Printed all double excitations greater than 0.046315 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2136115696 5.8126664934 2 0.2187582704 5.9527153439 3 0.2437423587 6.6325669702 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.193577223902352 @@ 1 2 -124.188430523187435 @@ 1 3 -124.163446434874103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3119 % Double Excitation Contribution (+/-): 1.9372 % / 1.7510 % ||T1||/||T2|| : 5.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.674677 | | 3 3 | 1 1 | 97 | | 0.674677 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.084393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0601 % Double Excitation Contribution (+/-): 1.1929 % / 2.7470 % ||T1||/||T2|| : 4.9378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.675375 | | 3 3 | 1 1 | 97 | | -0.675375 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.093899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1495 % Double Excitation Contribution (+/-): 0.2525 % / 0.5980 % ||T1||/||T2|| : 10.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.889738 | | 1 1 | 3 3 | 57 | | 0.411245 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.021327 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.023716 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.021327 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.023716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018444 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1984898038 5.4011823120 2 0.3336379918 9.0787515823 3 0.3710873963 10.0978017170 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.208698989784651 @@ 2 2 -124.073550801736999 @@ 2 3 -124.036101397218530 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 : 94.0734 % Double Excitation Contribution : 5.9266 % ||T1||/||T2|| : 3.9841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.250883 | | 2 1 | 1 3 | 31 | | 0.906876 | | 2 1 | 2 3 | 32 | | -0.200823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.072617 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.062192 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.080303 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.051907 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.070643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3519 % Double Excitation Contribution : 8.6481 % ||T1||/||T2|| : 3.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.885896 | | 1 2 | 3 1 | 48 | | 0.268888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 11 3 3 | 31 65 | 5023 | 0.063348 | | 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | 0.064772 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.124219 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.104108 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.089245 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.068159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.191156 Printed all double excitations greater than 0.058815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4129 % Double Excitation Contribution : 7.5871 % ||T1||/||T2|| : 3.4900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.872227 | | 2 1 | 1 3 | 31 | | 0.294246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.057009 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.068866 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.074422 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.064503 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.063750 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.084155 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.070288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.192263 Printed all double excitations greater than 0.055090 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1086247596 2.9558300687 2 0.3037072209 8.2642938763 3 0.3206492616 8.7253102529 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.298564033930091 @@ 2 2 -124.103481572612793 @@ 2 3 -124.086539531991605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3964 % Double Excitation Contribution (+/-): 0.1456 % / 0.4580 % ||T1||/||T2|| : 12.8323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938687 | | 2 1 | 2 3 | 32 | | -0.303198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.015856 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.016160 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.019944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1179 % Double Excitation Contribution (+/-): 0.7661 % / 2.1160 % ||T1||/||T2|| : 5.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.336612 | | 2 1 | 1 2 | 16 | | 0.869295 | | 2 1 | 2 2 | 17 | | -0.240740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.035442 | | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042779 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.040676 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041905 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.034486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1984 % Double Excitation Contribution (+/-): 0.7121 % / 2.0896 % ||T1||/||T2|| : 5.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.869990 | | 1 2 | 3 1 | 48 | | 0.276253 | | 2 1 | 1 2 | 16 | | 0.312193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.057145 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.044156 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.049993 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.036571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033476 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1984898038 5.4011823120 2 0.3336379918 9.0787515823 3 0.3710873963 10.0978017170 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.208698989784651 @@ 3 2 -124.073550801737014 @@ 3 3 -124.036101397218530 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 : 94.0734 % Double Excitation Contribution : 5.9266 % ||T1||/||T2|| : 3.9841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.250883 | | 3 1 | 1 3 | 31 | | 0.906876 | | 3 1 | 2 3 | 32 | | -0.200823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.072617 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.062192 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.070643 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.080303 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.051907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3519 % Double Excitation Contribution : 8.6481 % ||T1||/||T2|| : 3.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.885896 | | 1 3 | 3 1 | 54 | | 0.268888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.089245 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.068159 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.104108 | | 1 1 3 1 | 22 19 1 3 | 73 73 | 5689 | 0.063348 | | 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | 0.064772 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.124219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.191156 Printed all double excitations greater than 0.058815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4129 % Double Excitation Contribution : 7.5871 % ||T1||/||T2|| : 3.4900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.872227 | | 3 1 | 1 3 | 31 | | 0.294246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.057009 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.063750 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.074422 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.064503 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.068866 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.070288 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.084155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.192263 Printed all double excitations greater than 0.055090 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1086247596 2.9558300687 2 0.3037072209 8.2642938763 3 0.3206492616 8.7253102529 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.298564033930091 @@ 3 2 -124.103481572612793 @@ 3 3 -124.086539531991605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3964 % Double Excitation Contribution (+/-): 0.1456 % / 0.4580 % ||T1||/||T2|| : 12.8323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938687 | | 3 1 | 2 3 | 32 | | -0.303198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.019944 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.015856 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.016160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1179 % Double Excitation Contribution (+/-): 0.7661 % / 2.1160 % ||T1||/||T2|| : 5.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.336612 | | 3 1 | 1 2 | 16 | | 0.869295 | | 3 1 | 2 2 | 17 | | -0.240740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.035442 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041905 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042779 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.034486 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.040676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1984 % Double Excitation Contribution (+/-): 0.7121 % / 2.0896 % ||T1||/||T2|| : 5.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.869990 | | 1 3 | 3 1 | 54 | | 0.276253 | | 3 1 | 1 2 | 16 | | 0.312193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.036571 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.049993 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.057145 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.044156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033476 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2201955985 5.9918270332 2 0.2220261117 6.0416378295 3 0.5126428157 13.9497206209 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.186993195011738 @@ 4 2 -124.185162681872214 @@ 4 3 -123.894545977833104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2553 % Double Excitation Contribution : 11.7447 % ||T1||/||T2|| : 2.7413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.647423 | | 3 2 | 1 1 | 19 | | 0.647454 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.111161 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.103247 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.111156 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.103252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.187889 Printed all double excitations greater than 0.068541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9674 % Double Excitation Contribution : 11.0326 % ||T1||/||T2|| : 2.8397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.650150 | | 3 2 | 1 1 | 19 | | -0.650105 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.099321 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.099329 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.099329 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.099321 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.066650 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.066644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.188645 Printed all double excitations greater than 0.066431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6462 % Double Excitation Contribution : 11.3538 % ||T1||/||T2|| : 2.7942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.646837 | | 3 2 | 2 1 | 20 | | 0.646673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.071798 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.097362 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.106701 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.106727 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.097340 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.071815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.188304 Printed all double excitations greater than 0.067391 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2187580428 5.9527091524 2 0.2216425072 6.0311994218 3 0.5135234351 13.9736834920 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.188430750723043 @@ 4 2 -124.185546286310142 @@ 4 3 -123.893665358497941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0601 % Double Excitation Contribution (+/-): 1.1929 % / 2.7470 % ||T1||/||T2|| : 4.9377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.675304 | | 3 2 | 1 1 | 19 | | 0.675445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.049023 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.044876 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.049012 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.044886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7968 % Double Excitation Contribution (+/-): 1.2156 % / 2.9876 % ||T1||/||T2|| : 4.7740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.674801 | | 3 2 | 1 1 | 19 | | -0.674781 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.055645 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047384 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055647 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.047382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195752 Printed all double excitations greater than 0.041004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5426 % Double Excitation Contribution (+/-): 1.4875 % / 2.9699 % ||T1||/||T2|| : 4.6298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.672511 | | 3 2 | 2 1 | 20 | | 0.672096 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.042293 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.049754 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.042266 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.054588 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.054621 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.049723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195492 Printed all double excitations greater than 0.042225 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4071887935498353 Iter. 1: Coupled cluster CCSD energy : -124.3916828756228199 Iter. 2: Coupled cluster CCSD energy : -124.4006505231484709 Iter. 3: Coupled cluster CCSD energy : -124.4075559507812727 Iter. 4: Coupled cluster CCSD energy : -124.4068439720739292 Iter. 5: Coupled cluster CCSD energy : -124.4070093384963798 Iter. 6: Coupled cluster CCSD energy : -124.4068354762781325 Iter. 7: Coupled cluster CCSD energy : -124.4067658870350215 Iter. 8: Coupled cluster CCSD energy : -124.4067655400790926 Iter. 9: Coupled cluster CCSD energy : -124.4067697525082110 Iter. 10: Coupled cluster CCSD energy : -124.4067680724823788 Iter. 11: Coupled cluster CCSD energy : -124.4067689227008913 Iter. 12: Coupled cluster CCSD energy : -124.4067686965261998 Iter. 13: Coupled cluster CCSD energy : -124.4067687335275991 Iter. 14: Coupled cluster CCSD energy : -124.4067685431564456 Iter. 15: Coupled cluster CCSD energy : -124.4067685190164667 Iter. 16: Coupled cluster CCSD energy : -124.4067685531124141 Iter. 17: Coupled cluster CCSD energy : -124.4067685496748368 CCSD energy converged to within 0.10D-07 is -124.406768549675 Final 2-norm of the CC vector function: 6.36188447D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0574867635 Total RSTAR energy: -124.4071887935 Total CCSD energy: -124.4067685497 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2562655829 6.9733412358 2 0.2746298091 7.4730572513 3 0.3570770777 9.7165615540 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.150502966786675 @@ 1 2 -124.132138740562397 @@ 1 3 -124.049691471968870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0584 % Double Excitation Contribution : 7.9416 % ||T1||/||T2|| : 3.4047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.662296 | | 3 3 | 1 1 | 97 | | 0.662296 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.074238 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.058536 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.074238 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.058536 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.060808 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.060808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.191894 Printed all double excitations greater than 0.056362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3628 % Double Excitation Contribution : 7.6372 % ||T1||/||T2|| : 3.4776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.362399 | | 2 2 | 1 1 | 82 | | 0.595356 | | 3 3 | 1 1 | 97 | | 0.595356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.056306 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.059064 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.059064 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.081981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.192211 Printed all double excitations greater than 0.055271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5956 % Double Excitation Contribution : 8.4044 % ||T1||/||T2|| : 3.3013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.819957 | | 2 2 | 1 1 | 82 | | 0.292370 | | 3 3 | 1 1 | 97 | | 0.292370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.081853 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.066957 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.070523 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.066957 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.070523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.191411 Printed all double excitations greater than 0.057981 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2430063298 6.6125386070 2 0.2475728821 6.7368008154 3 0.2521149000 6.8603954090 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.163762219826609 @@ 1 2 -124.159195667551629 @@ 1 3 -124.154653649673293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8060 % Double Excitation Contribution (+/-): 0.8504 % / 1.3436 % ||T1||/||T2|| : 6.6768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.492562 | | 1 1 | 3 3 | 57 | | 0.238911 | | 2 2 | 1 1 | 82 | | 0.557925 | | 3 3 | 1 1 | 97 | | 0.557925 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.031367 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.032293 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.031367 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.032293 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.034212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197794 Printed all double excitations greater than 0.029624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7237 % Double Excitation Contribution (+/-): 0.2901 % / 0.9862 % ||T1||/||T2|| : 8.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.817839 | | 1 1 | 3 3 | 57 | | 0.385636 | | 2 2 | 1 1 | 82 | | -0.260282 | | 3 3 | 1 1 | 97 | | -0.260282 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.025368 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.025368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198720 Printed all double excitations greater than 0.022595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2158 % Double Excitation Contribution (+/-): 0.8139 % / 1.9703 % ||T1||/||T2|| : 5.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.679900 | | 3 3 | 1 1 | 97 | | -0.679900 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.038153 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039129 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.038153 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.039129 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.048887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033372 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2047621116 5.5718604911 2 0.3378731257 9.1939954367 3 0.3755595266 10.2194945711 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.202006438048116 @@ 2 2 -124.068895424009611 @@ 2 3 -124.031209023108048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1299 % Double Excitation Contribution : 6.8701 % ||T1||/||T2|| : 3.6818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.214319 | | 2 1 | 1 3 | 31 | | 0.908918 | | 2 1 | 2 3 | 32 | | -0.208196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094618 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.078218 | | 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.054483 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.054972 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.059585 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.193008 Printed all double excitations greater than 0.052422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0916 % Double Excitation Contribution : 8.9084 % ||T1||/||T2|| : 3.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.866717 | | 1 2 | 3 1 | 48 | | 0.318445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.078971 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.060046 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.123428 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.084779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.190884 Printed all double excitations greater than 0.059694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3469 % Double Excitation Contribution : 12.6531 % ||T1||/||T2|| : 2.6274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.199787 | | 2 1 | 1 2 | 16 | | 0.860000 | | 2 1 | 1 3 | 31 | | 0.227329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082900 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.185394 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.132010 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.093134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.186919 Printed all double excitations greater than 0.071142 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174793149 3.1967747734 2 0.3114079179 8.4738405005 3 0.3250681048 8.8455530953 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.289289234814788 @@ 2 2 -124.095360631756037 @@ 2 3 -124.081700444832066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2907 % Double Excitation Contribution (+/-): 0.1037 % / 0.6056 % ||T1||/||T2|| : 11.8318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937389 | | 2 1 | 2 3 | 32 | | -0.303329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.019434 | | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.017812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1836 % Double Excitation Contribution (+/-): 0.4405 % / 2.3759 % ||T1||/||T2|| : 5.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.488857 | | 1 2 | 3 1 | 48 | | -0.197929 | | 2 1 | 1 2 | 16 | | 0.782000 | | 2 1 | 2 2 | 17 | | -0.216343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.045295 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.039906 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.058335 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.041063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3814 % Double Excitation Contribution (+/-): 0.3901 % / 2.2285 % ||T1||/||T2|| : 6.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.785057 | | 1 2 | 3 1 | 48 | | 0.292508 | | 2 1 | 1 2 | 16 | | 0.470290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.038905 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.035219 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.043754 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.034739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2047621116 5.5718604911 2 0.3378731257 9.1939954367 3 0.3755595266 10.2194945711 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.202006438048116 @@ 3 2 -124.068895424009611 @@ 3 3 -124.031209023108033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1299 % Double Excitation Contribution : 6.8701 % ||T1||/||T2|| : 3.6818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.214319 | | 3 1 | 1 3 | 31 | | 0.908918 | | 3 1 | 2 3 | 32 | | -0.208196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094618 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.078218 | | 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.054483 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.054972 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.059585 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.193008 Printed all double excitations greater than 0.052422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0916 % Double Excitation Contribution : 8.9084 % ||T1||/||T2|| : 3.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.866717 | | 1 3 | 3 1 | 54 | | 0.318445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.123428 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.084779 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.060046 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.078971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.190884 Printed all double excitations greater than 0.059694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3469 % Double Excitation Contribution : 12.6531 % ||T1||/||T2|| : 2.6274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.199787 | | 3 1 | 1 2 | 16 | | 0.860000 | | 3 1 | 1 3 | 31 | | 0.227329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082900 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.185394 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.132010 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.093134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.186919 Printed all double excitations greater than 0.071142 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1174793149 3.1967747734 2 0.3114079179 8.4738405005 3 0.3250681048 8.8455530953 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.289289234814774 @@ 3 2 -124.095360631756037 @@ 3 3 -124.081700444832066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2907 % Double Excitation Contribution (+/-): 0.1037 % / 0.6056 % ||T1||/||T2|| : 11.8318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937389 | | 3 1 | 2 3 | 32 | | -0.303329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.019434 | | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.017812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1836 % Double Excitation Contribution (+/-): 0.4405 % / 2.3759 % ||T1||/||T2|| : 5.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.488857 | | 1 3 | 3 1 | 54 | | -0.197929 | | 3 1 | 1 2 | 16 | | 0.782000 | | 3 1 | 2 2 | 17 | | -0.216343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.045295 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.039906 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.058335 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.041063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3814 % Double Excitation Contribution (+/-): 0.3901 % / 2.2285 % ||T1||/||T2|| : 6.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.785057 | | 1 3 | 3 1 | 54 | | 0.292508 | | 3 1 | 1 2 | 16 | | 0.470290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.038905 | | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.043754 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.034739 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.035219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032364 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2562643448 6.9733075469 2 0.2583610156 7.0303608593 3 0.4168468166 11.3429788830 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.150504204831122 @@ 4 2 -124.148407534114810 @@ 4 3 -123.989921733081175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1937 % Double Excitation Contribution : 8.8063 % ||T1||/||T2|| : 3.2180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.659177 | | 3 2 | 1 1 | 19 | | 0.659177 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.063886 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063886 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.073895 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.073895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.190991 Printed all double excitations greater than 0.059351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2579 % Double Excitation Contribution : 7.7421 % ||T1||/||T2|| : 3.4520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.663095 | | 3 2 | 1 1 | 19 | | -0.663094 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.074883 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.058853 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.074883 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.058853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3454 % Double Excitation Contribution : 91.6546 % ||T1||/||T2|| : 0.3018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.067013 | | 3 2 | 1 1 | 19 | | 0.067013 | | 4 1 | 1 3 | 13 | | -0.264739 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.838136 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.240785 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.240785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.057777 Printed all double excitations greater than 0.191473 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2521124635 6.8603291090 2 0.2559559362 6.9649153195 3 0.3919984938 10.6668216255 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.154656086151803 @@ 4 2 -124.150812613519847 @@ 4 3 -124.014770055837985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2157 % Double Excitation Contribution (+/-): 0.8137 % / 1.9705 % ||T1||/||T2|| : 5.9090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.679897 | | 3 2 | 1 1 | 19 | | 0.679897 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.038146 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.039135 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.038146 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.039135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8491 % Double Excitation Contribution (+/-): 0.8193 % / 2.3316 % ||T1||/||T2|| : 5.5441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.679326 | | 3 2 | 1 1 | 19 | | -0.679326 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.038176 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.039185 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.038176 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.039185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8558 % Double Excitation Contribution (+/-): 4.1943 % / 90.9499 % ||T1||/||T2|| : 0.2259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.153054 | | 3 2 | 1 1 | 19 | | -0.153054 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.840083 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.258908 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.258908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.044072 Printed all double excitations greater than 0.195084 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4067685496748368 Iter. 1: Coupled cluster CC3 energy : -124.4235751317010141 Iter. 2: Coupled cluster CC3 energy : -124.4224571628862890 Iter. 3: Coupled cluster CC3 energy : -124.4237343171408696 Iter. 4: Coupled cluster CC3 energy : -124.4243750258977315 Iter. 5: Coupled cluster CC3 energy : -124.4243797699978558 Iter. 6: Coupled cluster CC3 energy : -124.4243204535016218 Iter. 7: Coupled cluster CC3 energy : -124.4243383788199111 Iter. 8: Coupled cluster CC3 energy : -124.4243371567550867 Iter. 9: Coupled cluster CC3 energy : -124.4243374195784781 Iter. 10: Coupled cluster CC3 energy : -124.4243379317604052 Iter. 11: Coupled cluster CC3 energy : -124.4243379866495616 Iter. 12: Coupled cluster CC3 energy : -124.4243380109782890 Iter. 13: Coupled cluster CC3 energy : -124.4243380032582706 CC3 energy converged to within 0.10D-07 is -124.424338003258 Final 2-norm of the CC vector function: 3.70505063D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0574867635 Total RSTAR energy: -124.4067685497 Total CC3 energy: -124.4243380033 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.357077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2318758135 6.3096618506 2 0.2380047622 6.4764390279 3 0.3471007014 9.4450905448 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.192462189739985 @@ 1 2 -124.186333241062528 @@ 1 3 -124.077237301878313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8498 % Double Excitation Contribution : 16.1502 % ||T1||/||T2|| : 2.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.628706 | | 3 3 | 1 1 | 97 | | 0.628706 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.121571 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.087694 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.121571 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.087694 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.125079 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.125079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.183139 Printed all double excitations greater than 0.080375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5905 % Double Excitation Contribution : 20.4095 % ||T1||/||T2|| : 1.9748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.281225 | | 2 2 | 1 1 | 82 | | 0.564590 | | 3 3 | 1 1 | 97 | | 0.564590 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.110026 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.110026 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.124456 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.233232 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.124456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9090 Printed all single excitations greater than 0.178427 Printed all double excitations greater than 0.090354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7788 % Double Excitation Contribution : 12.2212 % ||T1||/||T2|| : 2.6800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.869381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.082076 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.073940 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.073940 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.077445 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.094924 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.086295 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.094924 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.086295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9013 Printed all single excitations greater than 0.187381 Printed all double excitations greater than 0.069918 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= 0.347101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232080 6.315219 2 0.238401 6.487228 3 0.347180 9.447236 Converged root to diff. -0.000079 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.077158467500539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9266 % Double Excitation Contribution : 16.0734 % ||T1||/||T2|| : 2.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.629016 | | 3 3 | 1 1 | 97 | | 0.629016 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.121233 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.087512 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.121233 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.087512 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.124477 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.124477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.183223 Printed all double excitations greater than 0.080183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7602 % Double Excitation Contribution : 20.2398 % ||T1||/||T2|| : 1.9851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.281662 | | 2 2 | 1 1 | 82 | | 0.565224 | | 3 3 | 1 1 | 97 | | 0.565224 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.109584 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.109584 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.123746 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.231509 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.123746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9091 Printed all single excitations greater than 0.178617 Printed all double excitations greater than 0.089977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8075 % Double Excitation Contribution : 12.1925 % ||T1||/||T2|| : 2.6836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.869143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.082103 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.073680 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.073680 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.077039 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.094793 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.086230 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.094793 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.086230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9010 Printed all single excitations greater than 0.187411 Printed all double excitations greater than 0.069836 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= 0.238401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234179 6.372348 2 0.242213 6.590964 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= 0.242213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234113 6.370540 2 0.242097 6.587798 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= 0.242097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234114 6.370563 2 0.242100 6.587874 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.182238074844790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6788 % Double Excitation Contribution : 15.3212 % ||T1||/||T2|| : 2.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.632080 | | 3 3 | 1 1 | 97 | | 0.632080 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.117602 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085583 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.117602 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085583 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.118858 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.118858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.184042 Printed all double excitations greater than 0.078285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3260 % Double Excitation Contribution : 18.6740 % ||T1||/||T2|| : 2.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.285776 | | 2 2 | 1 1 | 82 | | 0.570969 | | 3 3 | 1 1 | 97 | | 0.570969 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.105184 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.105184 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.116964 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.215508 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.116964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9108 Printed all single excitations greater than 0.180362 Printed all double excitations greater than 0.086427 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234250 6.374273 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234249 6.374248 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.190088701071090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7285 % Double Excitation Contribution : 15.2715 % ||T1||/||T2|| : 2.3554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.632272 | | 3 3 | 1 1 | 97 | | 0.632272 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.117405 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085456 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.117405 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085456 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.118452 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.118452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.184096 Printed all double excitations greater than 0.078158 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.252115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2273622845 6.1868424776 2 0.2328881682 6.3372094233 3 0.2444398065 6.6515454903 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.196975718788764 @@ 1 2 -124.191449835041297 @@ 1 3 -124.179898196777870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8790 % Double Excitation Contribution (+/-): 3.1900 % / 2.9310 % ||T1||/||T2|| : 3.9163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.661897 | | 3 3 | 1 1 | 97 | | 0.661897 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061988 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.060495 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.061988 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.060495 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.104947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.193782 Printed all double excitations greater than 0.049481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5626 % Double Excitation Contribution (+/-): 1.8437 % / 4.5937 % ||T1||/||T2|| : 3.8124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.664045 | | 3 3 | 1 1 | 97 | | -0.664045 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061154 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.062787 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.061154 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.062787 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.113543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.193456 Printed all double excitations greater than 0.050744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3739 % Double Excitation Contribution (+/-): 0.3301 % / 1.2960 % ||T1||/||T2|| : 7.7780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.885024 | | 1 1 | 3 3 | 57 | | 0.410301 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.033982 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.033982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025504 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= 0.244440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227450 6.189223 2 0.232993 6.340068 3 0.244472 6.652415 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.179866258685578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9044 % Double Excitation Contribution (+/-): 3.1719 % / 2.9237 % ||T1||/||T2|| : 3.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.661972 | | 3 3 | 1 1 | 97 | | 0.661972 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061869 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.060385 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.061869 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.060385 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.104451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.193809 Printed all double excitations greater than 0.049379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5886 % Double Excitation Contribution (+/-): 1.8370 % / 4.5744 % ||T1||/||T2|| : 3.8206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.664152 | | 3 3 | 1 1 | 97 | | -0.664152 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061027 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.062686 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.061027 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.062686 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.113064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.193482 Printed all double excitations greater than 0.050641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3756 % Double Excitation Contribution (+/-): 0.3296 % / 1.2948 % ||T1||/||T2|| : 7.7820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.885007 | | 1 1 | 3 3 | 57 | | 0.410296 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.033944 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.033944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025491 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= 0.232993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227588 6.192975 2 0.233160 6.344594 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= 0.233160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227589 6.193025 2 0.233161 6.344642 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.191176689740288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9431 % Double Excitation Contribution (+/-): 3.1445 % / 2.9124 % ||T1||/||T2|| : 3.9383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.662124 | | 3 3 | 1 1 | 97 | | 0.662124 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061673 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.060192 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.061673 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.060192 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.103711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6286 % Double Excitation Contribution (+/-): 1.8265 % / 4.5450 % ||T1||/||T2|| : 3.8334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.664320 | | 3 3 | 1 1 | 97 | | -0.664320 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.060813 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.062499 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.060813 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.062499 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.112368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193524 Printed all double excitations greater than 0.050483 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227654 6.194788 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.196683726986379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9607 % Double Excitation Contribution (+/-): 3.1324 % / 2.9068 % ||T1||/||T2|| : 3.9444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.662190 | | 3 3 | 1 1 | 97 | | 0.662190 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061588 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.060105 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.061588 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.060105 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.103389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049150 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.375560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2006962400 5.4612224953 2 0.3268552766 8.8941845127 3 0.3533617928 9.6154635090 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.223641763288313 @@ 2 2 -124.097482726656281 @@ 2 3 -124.070976210457815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0583 % Double Excitation Contribution : 9.9417 % ||T1||/||T2|| : 3.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.222536 | | 2 1 | 1 3 | 31 | | 0.891416 | | 2 1 | 2 3 | 32 | | -0.202380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115962 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093529 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.083547 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063758 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.076037 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.189798 Printed all double excitations greater than 0.063061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8742 % Double Excitation Contribution : 19.1258 % ||T1||/||T2|| : 2.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.783526 | | 1 2 | 3 1 | 48 | | 0.301576 | | 2 1 | 1 2 | 16 | | 0.287151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094210 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.130337 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.112750 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.152578 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.173605 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.112043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.179860 Printed all double excitations greater than 0.087466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1734 % Double Excitation Contribution : 26.8266 % ||T1||/||T2|| : 1.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.308195 | | 2 1 | 1 2 | 16 | | 0.728515 | | 2 1 | 1 3 | 31 | | 0.241405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.115819 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.223494 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.148192 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.209427 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.176915 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.121655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.171083 Printed all double excitations greater than 0.103589 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= 0.353362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200813 5.464405 2 0.327101 8.900883 3 0.353838 9.628431 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= 0.353838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200810 5.464331 2 0.327096 8.900727 3 0.353828 9.628157 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.070509724623903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1216 % Double Excitation Contribution : 9.8784 % ||T1||/||T2|| : 3.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.222340 | | 2 1 | 1 3 | 31 | | 0.891796 | | 2 1 | 2 3 | 32 | | -0.202482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115604 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093297 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.082901 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063716 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075298 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.189865 Printed all double excitations greater than 0.062860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1185 % Double Excitation Contribution : 18.8815 % ||T1||/||T2|| : 2.0727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.785912 | | 1 2 | 3 1 | 48 | | 0.302324 | | 2 1 | 1 2 | 16 | | 0.284031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093084 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.129611 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.111874 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.149710 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.173097 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.111828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.180132 Printed all double excitations greater than 0.086906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4639 % Double Excitation Contribution : 26.5361 % ||T1||/||T2|| : 1.6639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.305364 | | 2 1 | 1 2 | 16 | | 0.731695 | | 2 1 | 1 3 | 31 | | 0.241850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.115553 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.224068 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.148674 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.207331 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.174258 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.120273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.171422 Printed all double excitations greater than 0.103026 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= 0.327096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200949 5.468095 2 0.327378 8.908398 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= 0.327378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200947 5.468052 2 0.327374 8.908312 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.096963558753785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1941 % Double Excitation Contribution : 9.8059 % ||T1||/||T2|| : 3.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.222067 | | 2 1 | 1 3 | 31 | | 0.892251 | | 2 1 | 2 3 | 32 | | -0.202576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115198 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093040 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.082170 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063665 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074471 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.189941 Printed all double excitations greater than 0.062629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3913 % Double Excitation Contribution : 18.6087 % ||T1||/||T2|| : 2.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.788606 | | 1 2 | 3 1 | 48 | | 0.303126 | | 2 1 | 1 2 | 16 | | 0.280379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.091916 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.128758 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.110879 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.146445 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.172536 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.111592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.180434 Printed all double excitations greater than 0.086276 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201546 5.484340 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201543 5.484266 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.222794944660635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4931 % Double Excitation Contribution : 9.5069 % ||T1||/||T2|| : 3.0852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.221091 | | 2 1 | 1 3 | 31 | | 0.894079 | | 2 1 | 2 3 | 32 | | -0.203007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.113463 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.091922 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079017 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063448 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.070960 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190256 Printed all double excitations greater than 0.061667 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.325068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1191059698 3.2410383055 2 0.2969058727 8.0792197753 3 0.3175798563 8.6417874876 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.305232033474837 @@ 2 2 -124.127432130591998 @@ 2 3 -124.106758146942042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9058 % Double Excitation Contribution (+/-): 0.1874 % / 0.9068 % ||T1||/||T2|| : 9.5073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938069 | | 2 1 | 2 3 | 32 | | -0.296964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022961 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023479 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.025795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9706 % Double Excitation Contribution (+/-): 1.5407 % / 6.4887 % ||T1||/||T2|| : 3.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.239279 | | 2 1 | 1 2 | 16 | | 0.873868 | | 2 1 | 2 2 | 17 | | -0.244431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.079012 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061488 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093802 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061914 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.086139 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.105278 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.071506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.191803 Printed all double excitations greater than 0.056673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7052 % Double Excitation Contribution (+/-): 0.9217 % / 4.3731 % ||T1||/||T2|| : 4.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.866578 | | 1 2 | 3 1 | 48 | | 0.342870 | | 2 1 | 1 2 | 16 | | 0.218415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.067587 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.054558 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.061720 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.074862 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.054592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194633 Printed all double excitations greater than 0.046021 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= 0.317580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119116 3.241320 2 0.297044 8.082990 3 0.317633 8.643240 Converged root to diff. -0.000053 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.106704774605689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9077 % Double Excitation Contribution (+/-): 0.1869 % / 0.9054 % ||T1||/||T2|| : 9.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938071 | | 2 1 | 2 3 | 32 | | -0.296975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022941 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023416 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.025746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0300 % Double Excitation Contribution (+/-): 1.5249 % / 6.4452 % ||T1||/||T2|| : 3.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.240708 | | 2 1 | 1 2 | 16 | | 0.873754 | | 2 1 | 2 2 | 17 | | -0.244427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.078811 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061372 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093615 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061835 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.085379 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.104454 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.071029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.191864 Printed all double excitations greater than 0.056463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7244 % Double Excitation Contribution (+/-): 0.9168 % / 4.3588 % ||T1||/||T2|| : 4.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.866255 | | 1 2 | 3 1 | 48 | | 0.342651 | | 2 1 | 1 2 | 16 | | 0.220287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.067378 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.054306 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.061486 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.074702 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.054496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045937 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= 0.297044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119145 3.242114 2 0.297375 8.091990 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= 0.297375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119146 3.242119 2 0.297376 8.092014 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.126961963993963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9141 % Double Excitation Contribution (+/-): 0.1853 % / 0.9006 % ||T1||/||T2|| : 9.5439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938063 | | 2 1 | 2 3 | 32 | | -0.297059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022899 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023245 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.025560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1918 % Double Excitation Contribution (+/-): 1.4757 % / 6.3326 % ||T1||/||T2|| : 3.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.244228 | | 2 1 | 1 2 | 16 | | 0.873586 | | 2 1 | 2 2 | 17 | | -0.244387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.078427 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061128 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093603 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061853 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.082983 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.102050 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.069208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.192033 Printed all double excitations greater than 0.055886 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119372 3.248285 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119372 3.248288 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 -124.304965618540976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9603 % Double Excitation Contribution (+/-): 0.1745 % / 0.8651 % ||T1||/||T2|| : 9.7561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938017 | | 2 1 | 2 3 | 32 | | -0.297636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022503 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.022046 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.024025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020393 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.375560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2006962400 5.4612224953 2 0.3268552766 8.8941845127 3 0.3533617928 9.6154635090 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.223641763288313 @@ 3 2 -124.097482726656267 @@ 3 3 -124.070976210457815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0583 % Double Excitation Contribution : 9.9417 % ||T1||/||T2|| : 3.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.222536 | | 3 1 | 1 3 | 31 | | 0.891416 | | 3 1 | 2 3 | 32 | | -0.202380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115962 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093529 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.076037 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063758 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.083547 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.189798 Printed all double excitations greater than 0.063061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8742 % Double Excitation Contribution : 19.1258 % ||T1||/||T2|| : 2.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.783526 | | 1 3 | 3 1 | 54 | | 0.301576 | | 3 1 | 1 2 | 16 | | 0.287151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094210 | | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.173605 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.112043 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.112750 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.152578 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.130337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.179860 Printed all double excitations greater than 0.087466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1734 % Double Excitation Contribution : 26.8266 % ||T1||/||T2|| : 1.6516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.308195 | | 3 1 | 1 2 | 16 | | 0.728515 | | 3 1 | 1 3 | 31 | | 0.241405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.115819 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.223494 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.148192 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.176915 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.209427 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.121655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.171083 Printed all double excitations greater than 0.103589 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= 0.353362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200813 5.464405 2 0.327101 8.900883 3 0.353838 9.628431 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= 0.353838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200810 5.464331 2 0.327096 8.900727 3 0.353828 9.628157 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.070509724623918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1216 % Double Excitation Contribution : 9.8784 % ||T1||/||T2|| : 3.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.222340 | | 3 1 | 1 3 | 31 | | 0.891796 | | 3 1 | 2 3 | 32 | | -0.202482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115604 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093297 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075298 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063716 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.082901 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.189865 Printed all double excitations greater than 0.062860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1185 % Double Excitation Contribution : 18.8815 % ||T1||/||T2|| : 2.0727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.785912 | | 1 3 | 3 1 | 54 | | 0.302324 | | 3 1 | 1 2 | 16 | | 0.284031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093084 | | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.173097 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.111828 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.111874 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.149710 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.129611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.180132 Printed all double excitations greater than 0.086906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4639 % Double Excitation Contribution : 26.5361 % ||T1||/||T2|| : 1.6639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.305364 | | 3 1 | 1 2 | 16 | | 0.731695 | | 3 1 | 1 3 | 31 | | 0.241850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.115553 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.224068 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.148674 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.174258 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.207331 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.120273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.171422 Printed all double excitations greater than 0.103026 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= 0.327096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200949 5.468095 2 0.327378 8.908398 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= 0.327378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200947 5.468052 2 0.327374 8.908312 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.096963558753785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1941 % Double Excitation Contribution : 9.8059 % ||T1||/||T2|| : 3.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.222067 | | 3 1 | 1 3 | 31 | | 0.892251 | | 3 1 | 2 3 | 32 | | -0.202576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115198 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093040 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074471 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063665 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.082170 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.189941 Printed all double excitations greater than 0.062629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3913 % Double Excitation Contribution : 18.6087 % ||T1||/||T2|| : 2.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.788606 | | 1 3 | 3 1 | 54 | | 0.303126 | | 3 1 | 1 2 | 16 | | 0.280379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.091916 | | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.172536 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.111592 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.110879 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.146445 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.128758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.180434 Printed all double excitations greater than 0.086276 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201546 5.484340 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201543 5.484266 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.222794944660635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4931 % Double Excitation Contribution : 9.5069 % ||T1||/||T2|| : 3.0852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.221091 | | 3 1 | 1 3 | 31 | | 0.894079 | | 3 1 | 2 3 | 32 | | -0.203007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.113463 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.091922 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.070960 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063448 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079017 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190256 Printed all double excitations greater than 0.061667 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.325068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1191059698 3.2410383055 2 0.2969058727 8.0792197753 3 0.3175798563 8.6417874876 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.305232033474837 @@ 3 2 -124.127432130591998 @@ 3 3 -124.106758146942042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9058 % Double Excitation Contribution (+/-): 0.1874 % / 0.9068 % ||T1||/||T2|| : 9.5073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938069 | | 3 1 | 2 3 | 32 | | -0.296964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023479 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022961 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.025795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9706 % Double Excitation Contribution (+/-): 1.5407 % / 6.4887 % ||T1||/||T2|| : 3.3844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.239279 | | 3 1 | 1 2 | 16 | | 0.873868 | | 3 1 | 2 2 | 17 | | -0.244431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.079012 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061488 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093802 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061914 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.105278 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.086139 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.071506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.191803 Printed all double excitations greater than 0.056673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7052 % Double Excitation Contribution (+/-): 0.9217 % / 4.3731 % ||T1||/||T2|| : 4.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.866578 | | 1 3 | 3 1 | 54 | | 0.342870 | | 3 1 | 1 2 | 16 | | 0.218415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.074862 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.054592 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.061720 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.067587 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.054558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194633 Printed all double excitations greater than 0.046021 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= 0.317580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119116 3.241320 2 0.297044 8.082990 3 0.317633 8.643240 Converged root to diff. -0.000053 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.106704774605689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9077 % Double Excitation Contribution (+/-): 0.1869 % / 0.9054 % ||T1||/||T2|| : 9.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938071 | | 3 1 | 2 3 | 32 | | -0.296975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023416 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022941 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.025746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0300 % Double Excitation Contribution (+/-): 1.5249 % / 6.4452 % ||T1||/||T2|| : 3.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.240708 | | 3 1 | 1 2 | 16 | | 0.873754 | | 3 1 | 2 2 | 17 | | -0.244427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.078811 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061372 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093615 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061835 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.104454 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.085379 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.071029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.191864 Printed all double excitations greater than 0.056463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7244 % Double Excitation Contribution (+/-): 0.9168 % / 4.3588 % ||T1||/||T2|| : 4.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.866255 | | 1 3 | 3 1 | 54 | | 0.342651 | | 3 1 | 1 2 | 16 | | 0.220287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.074702 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.054496 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.061486 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.067378 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.054306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045937 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= 0.297044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119145 3.242114 2 0.297375 8.091990 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= 0.297375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119146 3.242119 2 0.297376 8.092014 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.126961963993978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9141 % Double Excitation Contribution (+/-): 0.1853 % / 0.9006 % ||T1||/||T2|| : 9.5439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938063 | | 3 1 | 2 3 | 32 | | -0.297059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023245 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022899 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.025560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1918 % Double Excitation Contribution (+/-): 1.4757 % / 6.3326 % ||T1||/||T2|| : 3.4361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.244228 | | 3 1 | 1 2 | 16 | | 0.873586 | | 3 1 | 2 2 | 17 | | -0.244387 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.078427 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061128 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093603 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061853 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.102050 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.082983 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.069208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.192033 Printed all double excitations greater than 0.055886 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119372 3.248285 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119372 3.248288 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 -124.304965618540976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9603 % Double Excitation Contribution (+/-): 0.1745 % / 0.8651 % ||T1||/||T2|| : 9.7561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938017 | | 3 1 | 2 3 | 32 | | -0.297636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.022046 | | 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022503 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.024025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020393 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.416847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2305357463 6.2731967663 2 0.2334422470 6.3522866735 3 0.3667037759 9.9785173371 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.193802256971580 @@ 4 2 -124.190895756275154 @@ 4 3 -124.057634227364403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4534 % Double Excitation Contribution : 19.5466 % ||T1||/||T2|| : 2.0288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.615690 | | 3 2 | 1 1 | 19 | | 0.615690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128699 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.124507 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.128699 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.124507 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.121761 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.121761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.179392 Printed all double excitations greater than 0.088423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4372 % Double Excitation Contribution : 18.5628 % ||T1||/||T2|| : 2.0945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.619570 | | 3 2 | 1 1 | 19 | | -0.619570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.123733 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.123733 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.123733 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.123733 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.122558 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.087768 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.122558 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.087768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.180485 Printed all double excitations greater than 0.086169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3088 % Double Excitation Contribution : 94.6912 % ||T1||/||T2|| : 0.2368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.056260 | | 3 2 | 1 1 | 19 | | 0.056260 | | 4 1 | 1 3 | 13 | | -0.209053 | | 4 1 | 3 3 | 15 | | -0.048250 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.889246 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.238714 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.238714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.046081 Printed all double excitations greater than 0.194619 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= 0.366704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231668 6.304004 2 0.234506 6.381244 3 0.368263 10.020950 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= 0.368263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231630 6.302986 2 0.234470 6.380241 3 0.368216 10.019662 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.056122174670065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9853 % Double Excitation Contribution : 19.0147 % ||T1||/||T2|| : 2.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.617852 | | 3 2 | 1 1 | 19 | | 0.617852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.125827 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.121462 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.125827 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.121462 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.119954 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.119954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.179984 Printed all double excitations greater than 0.087212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9774 % Double Excitation Contribution : 18.0226 % ||T1||/||T2|| : 2.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.621759 | | 3 2 | 1 1 | 19 | | -0.621759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.120534 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.120534 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.120534 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.120534 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.120817 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.086886 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.120817 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.086886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.181083 Printed all double excitations greater than 0.084906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3866 % Double Excitation Contribution : 94.6134 % ||T1||/||T2|| : 0.2386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.056807 | | 3 2 | 1 1 | 19 | | 0.056807 | | 4 1 | 1 3 | 13 | | -0.210617 | | 4 1 | 3 3 | 15 | | -0.048464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.888715 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.238997 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.238997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.046418 Printed all double excitations greater than 0.194539 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= 0.234470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234252 6.374308 2 0.236943 6.447538 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= 0.236943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234208 6.373114 2 0.236901 6.446401 Converged root to diff. 0.000042 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.187437116917366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1954 % Double Excitation Contribution : 17.8046 % ||T1||/||T2|| : 2.1486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.622752 | | 3 2 | 1 1 | 19 | | 0.622752 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.119184 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.114466 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.119184 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.114466 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.115682 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.115682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.181323 Printed all double excitations greater than 0.084391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2031 % Double Excitation Contribution : 16.7969 % ||T1||/||T2|| : 2.2256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.626686 | | 3 2 | 1 1 | 19 | | -0.626686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.113201 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.113201 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.113201 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.113201 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.116646 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.084693 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.116646 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.084693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.182432 Printed all double excitations greater than 0.081968 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234252 6.374311 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.190086382850978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2173 % Double Excitation Contribution : 17.7827 % ||T1||/||T2|| : 2.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.622837 | | 3 2 | 1 1 | 19 | | 0.622837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.119053 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.114329 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.119053 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.114329 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.115626 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.115626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.181348 Printed all double excitations greater than 0.084339 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.391998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2305545341 6.2737080098 2 0.2322859103 6.3208211527 3 0.3232386672 8.7957715638 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.193783469121001 @@ 4 2 -124.192052092921386 @@ 4 3 -124.101099336089874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9880 % Double Excitation Contribution (+/-): 1.9868 % / 5.0252 % ||T1||/||T2|| : 3.6416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.661686 | | 3 2 | 1 1 | 19 | | 0.661686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.063839 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.059525 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.063839 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.059525 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.063880 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.065467 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.063880 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.065467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.192861 Printed all double excitations greater than 0.052960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4042 % Double Excitation Contribution (+/-): 2.0504 % / 5.5454 % ||T1||/||T2|| : 3.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.660034 | | 3 2 | 1 1 | 19 | | -0.660034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.067311 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.060725 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.067311 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.060725 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.064605 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.065941 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.064605 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.065941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.192254 Printed all double excitations greater than 0.055121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3515 % Double Excitation Contribution (+/-): 10.2099 % / 85.4386 % ||T1||/||T2|| : 0.2133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.143503 | | 3 2 | 1 1 | 19 | | -0.143503 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.286398 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.825033 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.245105 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.245105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.041721 Printed all double excitations greater than 0.195600 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= 0.323239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231762 6.306562 2 0.233643 6.357746 3 0.326017 8.871384 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= 0.326017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231707 6.305057 2 0.233583 6.356113 3 0.325910 8.868452 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= 0.325910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231705 6.305024 2 0.233582 6.356082 3 0.325914 8.868567 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.098424169392032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2805 % Double Excitation Contribution (+/-): 1.9138 % / 4.8057 % ||T1||/||T2|| : 3.7259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.662898 | | 3 2 | 1 1 | 19 | | 0.662898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061430 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.056936 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061430 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.056936 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.062481 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.064154 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.062481 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.064154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.193164 Printed all double excitations greater than 0.051844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7127 % Double Excitation Contribution (+/-): 1.9720 % / 5.3153 % ||T1||/||T2|| : 3.5669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.661318 | | 3 2 | 1 1 | 19 | | -0.661318 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.065093 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.058213 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.065093 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.058213 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.063141 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.064594 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.063141 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.064594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.192575 Printed all double excitations greater than 0.053990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4030 % Double Excitation Contribution (+/-): 9.9942 % / 85.6027 % ||T1||/||T2|| : 0.2146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.144413 | | 3 2 | 1 1 | 19 | | -0.144413 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.283194 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.826618 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.245811 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.245811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.041967 Printed all double excitations greater than 0.195547 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= 0.233582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233158 6.344559 2 0.235212 6.400442 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= 0.235212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233130 6.343789 2 0.235178 6.399525 Converged root to diff. 0.000034 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.189159782582863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6218 % Double Excitation Contribution (+/-): 1.8277 % / 4.5505 % ||T1||/||T2|| : 3.8312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.664300 | | 3 2 | 1 1 | 19 | | 0.664300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.058594 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.053908 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.058594 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053908 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.060829 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.062532 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.060829 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.062532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193517 Printed all double excitations greater than 0.050510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0737 % Double Excitation Contribution (+/-): 1.8805 % / 5.0459 % ||T1||/||T2|| : 3.6657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.662811 | | 3 2 | 1 1 | 19 | | -0.662811 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.062451 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.055271 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.062451 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.055271 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.061431 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.062902 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.061431 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.062902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.192949 Printed all double excitations greater than 0.052636 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233167 6.344800 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.191170869109214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6275 % Double Excitation Contribution (+/-): 1.8263 % / 4.5462 % ||T1||/||T2|| : 3.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.664320 | | 3 2 | 1 1 | 19 | | 0.664320 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.058547 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.053866 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.058547 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053866 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.060810 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.062507 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.060810 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.062507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.193523 Printed all double excitations greater than 0.050488 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0574867635 Total MP2 energy: -124.3950383543 Total CC2 energy: -124.4071887935 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2201958 | 5.99183 | 48327.400 | 90.39 | | ^1A1 | 2 | 0.2217594 | 6.03438 | 48670.558 | 87.84 | | ^1A1 | 3 | 0.3425498 | 9.32125 | 75180.993 | 94.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2136116 | 5.81267 | 46882.320 | 96.31 | | ^3A1 | 2 | 0.2187583 | 5.95272 | 48011.890 | 96.06 | | ^3A1 | 3 | 0.2437424 | 6.63257 | 53495.264 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1984898 | 5.40118 | 43563.476 | 94.07 | | ^1B1 | 2 | 0.3336380 | 9.07875 | 73225.075 | 91.35 | | ^1B1 | 3 | 0.3710874 | 10.09780 | 81444.269 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1086248 | 2.95583 | 23840.379 | 99.40 | | ^3B1 | 2 | 0.3037072 | 8.26429 | 66656.030 | 97.12 | | ^3B1 | 3 | 0.3206493 | 8.72531 | 70374.378 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1984898 | 5.40118 | 43563.476 | 94.07 | | ^1B2 | 2 | 0.3336380 | 9.07875 | 73225.075 | 91.35 | | ^1B2 | 3 | 0.3710874 | 10.09780 | 81444.269 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1086248 | 2.95583 | 23840.379 | 99.40 | | ^3B2 | 2 | 0.3037072 | 8.26429 | 66656.030 | 97.12 | | ^3B2 | 3 | 0.3206493 | 8.72531 | 70374.378 | 97.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2201956 | 5.99183 | 48327.347 | 88.26 | | ^1A2 | 2 | 0.2220261 | 6.04164 | 48729.099 | 88.97 | | ^1A2 | 3 | 0.5126428 | 13.94972 | 112512.092 | 88.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2187580 | 5.95271 | 48011.840 | 96.06 | | ^3A2 | 2 | 0.2216425 | 6.03120 | 48644.907 | 95.80 | | ^3A2 | 3 | 0.5135234 | 13.97368 | 112705.366 | 95.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1869929565 2 ^1A1 -124.1854294142 3 ^1A1 -124.0646389795 1 ^3A1 -124.1935772239 2 ^3A1 -124.1884305232 3 ^3A1 -124.1634464349 1 ^1B1 -124.2086989898 2 ^1B1 -124.0735508017 3 ^1B1 -124.0361013972 1 ^3B1 -124.2985640339 2 ^3B1 -124.1034815726 3 ^3B1 -124.0865395320 1 ^1B2 -124.2086989898 2 ^1B2 -124.0735508017 3 ^1B2 -124.0361013972 1 ^3B2 -124.2985640339 2 ^3B2 -124.1034815726 3 ^3B2 -124.0865395320 1 ^1A2 -124.1869931950 2 ^1A2 -124.1851626819 3 ^1A2 -123.8945459778 1 ^3A2 -124.1884307507 2 ^3A2 -124.1855462863 3 ^3A2 -123.8936653585 Total SCF energy: -124.0574867635 Total RSTAR energy: -124.4071887935 Total CCSD energy: -124.4067685497 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2562656 | 6.97334 | 56243.794 | 92.06 | | ^1A1 | 2 | 0.2746298 | 7.47306 | 60274.276 | 92.36 | | ^1A1 | 3 | 0.3570771 | 9.71656 | 78369.359 | 91.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2430063 | 6.61254 | 53333.724 | 97.81 | | ^3A1 | 2 | 0.2475729 | 6.73680 | 54335.967 | 98.72 | | ^3A1 | 3 | 0.2521149 | 6.86040 | 55332.824 | 97.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2047621 | 5.57186 | 44940.089 | 93.13 | | ^1B1 | 2 | 0.3378731 | 9.19400 | 74154.579 | 91.09 | | ^1B1 | 3 | 0.3755595 | 10.21949 | 82425.788 | 87.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1174793 | 3.19677 | 25783.729 | 99.29 | | ^3B1 | 2 | 0.3114079 | 8.47384 | 68346.137 | 97.18 | | ^3B1 | 3 | 0.3250681 | 8.84555 | 71344.202 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2047621 | 5.57186 | 44940.089 | 93.13 | | ^1B2 | 2 | 0.3378731 | 9.19400 | 74154.579 | 91.09 | | ^1B2 | 3 | 0.3755595 | 10.21949 | 82425.788 | 87.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1174793 | 3.19677 | 25783.729 | 99.29 | | ^3B2 | 2 | 0.3114079 | 8.47384 | 68346.137 | 97.18 | | ^3B2 | 3 | 0.3250681 | 8.84555 | 71344.202 | 97.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2562643 | 6.97331 | 56243.522 | 91.19 | | ^1A2 | 2 | 0.2583610 | 7.03036 | 56703.688 | 92.26 | | ^1A2 | 3 | 0.4168468 | 11.34298 | 91487.301 | 8.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2521125 | 6.86033 | 55332.289 | 97.22 | | ^3A2 | 2 | 0.2559559 | 6.96492 | 56175.834 | 96.85 | | ^3A2 | 3 | 0.3919985 | 10.66682 | 86033.724 | 4.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1505029668 2 ^1A1 -124.1321387406 3 ^1A1 -124.0496914720 1 ^3A1 -124.1637622198 2 ^3A1 -124.1591956676 3 ^3A1 -124.1546536497 1 ^1B1 -124.2020064380 2 ^1B1 -124.0688954240 3 ^1B1 -124.0312090231 1 ^3B1 -124.2892892348 2 ^3B1 -124.0953606318 3 ^3B1 -124.0817004448 1 ^1B2 -124.2020064380 2 ^1B2 -124.0688954240 3 ^1B2 -124.0312090231 1 ^3B2 -124.2892892348 2 ^3B2 -124.0953606318 3 ^3B2 -124.0817004448 1 ^1A2 -124.1505042048 2 ^1A2 -124.1484075341 3 ^1A2 -123.9899217331 1 ^3A2 -124.1546560862 2 ^3A2 -124.1508126135 3 ^3A2 -124.0147700558 Total SCF energy: -124.0574867635 Total RSTAR energy: -124.4067685497 Total CC3 energy: -124.4243380033 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2342493 | 6.37425 | 51411.779 | 84.73 | | ^1A1 | 2 | 0.2420999 | 6.58787 | 53134.792 | 81.33 | | ^1A1 | 3 | 0.3471795 | 9.44724 | 76197.100 | 87.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2276543 | 6.19479 | 49964.338 | 93.96 | | ^3A1 | 2 | 0.2331613 | 6.34464 | 51172.993 | 93.63 | | ^3A1 | 3 | 0.2444717 | 6.65241 | 53655.346 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2015431 | 5.48427 | 44233.588 | 90.49 | | ^1B1 | 2 | 0.3273744 | 8.90831 | 71850.385 | 81.39 | | ^1B1 | 3 | 0.3538283 | 9.62816 | 77656.330 | 73.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1193724 | 3.24829 | 26199.210 | 98.96 | | ^3B1 | 2 | 0.2973760 | 8.09201 | 65266.496 | 92.19 | | ^3B1 | 3 | 0.3176332 | 8.64324 | 69712.435 | 94.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2015431 | 5.48427 | 44233.588 | 90.49 | | ^1B2 | 2 | 0.3273744 | 8.90831 | 71850.385 | 81.39 | | ^1B2 | 3 | 0.3538283 | 9.62816 | 77656.330 | 73.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1193724 | 3.24829 | 26199.210 | 98.96 | | ^3B2 | 2 | 0.2973760 | 8.09201 | 65266.496 | 92.19 | | ^3B2 | 3 | 0.3176332 | 8.64324 | 69712.435 | 94.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2342516 | 6.37431 | 51412.288 | 82.22 | | ^1A2 | 2 | 0.2369009 | 6.44640 | 51993.734 | 83.20 | | ^1A2 | 3 | 0.3682158 | 10.01966 | 80814.032 | 5.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2331671 | 6.34480 | 51174.270 | 93.63 | | ^3A2 | 2 | 0.2351782 | 6.39952 | 51615.653 | 93.07 | | ^3A2 | 3 | 0.3259138 | 8.86857 | 71529.818 | 4.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1900887011 2 ^1A1 -124.1822380748 3 ^1A1 -124.0771584675 1 ^3A1 -124.1966837270 2 ^3A1 -124.1911766897 3 ^3A1 -124.1798662587 1 ^1B1 -124.2227949447 2 ^1B1 -124.0969635588 3 ^1B1 -124.0705097246 1 ^3B1 -124.3049656185 2 ^3B1 -124.1269619640 3 ^3B1 -124.1067047746 1 ^1B2 -124.2227949447 2 ^1B2 -124.0969635588 3 ^1B2 -124.0705097246 1 ^3B2 -124.3049656185 2 ^3B2 -124.1269619640 3 ^3B2 -124.1067047746 1 ^1A2 -124.1900863829 2 ^1A2 -124.1874371169 3 ^1A2 -124.0561221747 1 ^3A2 -124.1911708691 2 ^3A2 -124.1891597826 3 ^3A2 -124.0984241694 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15654.004 1623.205 Date and time (Linux) : Wed Oct 9 16:57:17 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 20 minutes 55 seconds Total wall time used in DALTON: 27 minutes 3 seconds Date and time (Linux) : Wed Oct 9 16:57:17 2019 Host name : nazare066.cluster