************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:51:26 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** 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 0.64 seconds Total CPU time used in HERMIT: 0.68 seconds Total wall time used in HERMIT: 0.19 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383225 -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 15:51:26 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 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 : 0.399 0.082 .-----------------------------------. | --- 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 15:51:26 2019 Host name : nazare062.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 15:51:26 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.4196425362077036 Iter. 1: Coupled cluster CC2 energy : -124.4189542787658098 Iter. 2: Coupled cluster CC2 energy : -124.4262653887589067 Iter. 3: Coupled cluster CC2 energy : -124.4305429252776634 Iter. 4: Coupled cluster CC2 energy : -124.4315398886711250 Iter. 5: Coupled cluster CC2 energy : -124.4317302735969548 Iter. 6: Coupled cluster CC2 energy : -124.4318646364811372 Iter. 7: Coupled cluster CC2 energy : -124.4319100792298372 Iter. 8: Coupled cluster CC2 energy : -124.4319002281141593 Iter. 9: Coupled cluster CC2 energy : -124.4318992734774980 Iter. 10: Coupled cluster CC2 energy : -124.4318993287752733 Iter. 11: Coupled cluster CC2 energy : -124.4318989024881574 Iter. 12: Coupled cluster CC2 energy : -124.4318986375024281 Iter. 13: Coupled cluster CC2 energy : -124.4318984276348630 Iter. 14: Coupled cluster CC2 energy : -124.4318982943062792 Iter. 15: Coupled cluster CC2 energy : -124.4318982501469861 Iter. 16: Coupled cluster CC2 energy : -124.4318982358635282 Iter. 17: Coupled cluster CC2 energy : -124.4318982362900101 CC2 energy converged to within 0.10D-07 is -124.431898236290 Final 2-norm of the CC vector function: 3.82378954D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0574867635 Total MP2 energy: -124.4196425362 Total CC2 energy: -124.4318982363 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2200014661 5.9865444213 2 0.2215388673 6.0283792356 3 0.3421278042 9.3097711288 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.211896770170554 @@ 1 2 -124.210359368987099 @@ 1 3 -124.089770432095534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3810 % Double Excitation Contribution : 9.6190 % ||T1||/||T2|| : 3.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.655000 | | 3 3 | 1 1 | 151 | | -0.655000 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.067091 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.067091 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.108476 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.108476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.190138 Printed all double excitations greater than 0.062029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8267 % Double Excitation Contribution : 12.1733 % ||T1||/||T2|| : 2.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.631100 | | 3 3 | 1 1 | 151 | | 0.631100 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.105829 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.178747 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.105829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.187432 Printed all double excitations greater than 0.069780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6442 % Double Excitation Contribution : 5.3558 % ||T1||/||T2|| : 4.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.916735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.054649 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.053331 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.070237 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.070237 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.048947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.194571 Printed all double excitations greater than 0.046285 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2134244297 5.8075741572 2 0.2185702959 5.9476002990 3 0.2434228385 6.6238723826 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.218473806557995 @@ 1 2 -124.213327940375748 @@ 1 3 -124.188475397837692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3075 % Double Excitation Contribution (+/-): 1.9395 % / 1.7531 % ||T1||/||T2|| : 5.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.674483 | | 3 3 | 1 1 | 151 | | 0.674483 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.084386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0557 % Double Excitation Contribution (+/-): 1.1946 % / 2.7497 % ||T1||/||T2|| : 4.9349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.675173 | | 3 3 | 1 1 | 151 | | 0.675173 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.093890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.039721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1482 % Double Excitation Contribution (+/-): 0.2527 % / 0.5991 % ||T1||/||T2|| : 10.7888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.888988 | | 1 1 | 3 5 | 111 | | 0.413251 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.021252 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.023692 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.021252 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.023692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018459 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1978937900 5.3849639516 2 0.3335249887 9.0756766124 3 0.3698818727 10.0649977511 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.234004446322899 @@ 2 2 -124.098373247544004 @@ 2 3 -124.062016363562989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0950 % Double Excitation Contribution : 5.9050 % ||T1||/||T2|| : 3.9918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.247398 | | 2 1 | 1 5 | 61 | | 0.907387 | | 2 1 | 2 5 | 62 | | -0.203524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.051667 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.080005 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.070368 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.072382 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.062025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.048600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3479 % Double Excitation Contribution : 8.6521 % ||T1||/||T2|| : 3.2493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.884716 | | 1 2 | 3 1 | 78 | | 0.270397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 8 3 5 | 37 116 | 12457 | 0.063255 | | 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | 0.064750 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.089089 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.068119 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.124048 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.103975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.191152 Printed all double excitations greater than 0.058829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3890 % Double Excitation Contribution : 7.6110 % ||T1||/||T2|| : 3.4841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.195296 | | 2 1 | 1 4 | 46 | | 0.871967 | | 2 1 | 1 5 | 61 | | 0.289518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.069231 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.064003 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.074191 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.064230 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.070162 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.057195 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.083915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192238 Printed all double excitations greater than 0.055176 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1083225021 2.9476052237 2 0.3033807076 8.2554089961 3 0.3205374358 8.7222673183 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.323575734170944 @@ 2 2 -124.128517528700201 @@ 2 3 -124.111360800524778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3949 % Double Excitation Contribution (+/-): 0.1464 % / 0.4587 % ||T1||/||T2|| : 12.8165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.938182 | | 2 1 | 2 5 | 62 | | -0.304277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.015808 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.016117 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.019897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1095 % Double Excitation Contribution (+/-): 0.7687 % / 2.1219 % ||T1||/||T2|| : 5.7962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.330154 | | 2 1 | 1 4 | 46 | | 0.871429 | | 2 1 | 2 4 | 47 | | -0.242349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042959 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.040801 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042042 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.034574 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.035559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1984 % Double Excitation Contribution (+/-): 0.7121 % / 2.0895 % ||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 | 76 | | 0.871331 | | 1 2 | 3 1 | 78 | | 0.278728 | | 2 1 | 1 4 | 46 | | 0.306526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.036609 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.057225 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.044231 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.050074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 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: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1978937900 5.3849639516 2 0.3335249887 9.0756766124 3 0.3698818727 10.0649977511 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.234004446322885 @@ 3 2 -124.098373247543989 @@ 3 3 -124.062016363562975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0950 % Double Excitation Contribution : 5.9050 % ||T1||/||T2|| : 3.9918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.247398 | | 3 1 | 1 5 | 61 | | 0.907387 | | 3 1 | 2 5 | 62 | | -0.203524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.051667 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.070368 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.080005 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.072382 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.062025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.048600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3479 % Double Excitation Contribution : 8.6521 % ||T1||/||T2|| : 3.2493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.884716 | | 1 3 | 3 1 | 84 | | 0.270397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 17 4 5 | 55 125 | 13447 | 0.063255 | | 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | 0.064750 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.103975 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.124048 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.089089 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.068119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.191152 Printed all double excitations greater than 0.058829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3890 % Double Excitation Contribution : 7.6110 % ||T1||/||T2|| : 3.4841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.195296 | | 3 1 | 1 4 | 46 | | 0.871967 | | 3 1 | 1 5 | 61 | | 0.289518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.064003 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.069231 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.074191 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.064230 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.083915 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.057195 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.070162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192238 Printed all double excitations greater than 0.055176 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1083225021 2.9476052237 2 0.3033807076 8.2554089961 3 0.3205374358 8.7222673183 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.323575734170930 @@ 3 2 -124.128517528700186 @@ 3 3 -124.111360800524764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3949 % Double Excitation Contribution (+/-): 0.1464 % / 0.4587 % ||T1||/||T2|| : 12.8165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.938182 | | 3 1 | 2 5 | 62 | | -0.304277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.019897 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.015808 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.016117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1095 % Double Excitation Contribution (+/-): 0.7687 % / 2.1219 % ||T1||/||T2|| : 5.7962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.330154 | | 3 1 | 1 4 | 46 | | 0.871429 | | 3 1 | 2 4 | 47 | | -0.242349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042042 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042959 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.035559 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.034574 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.040801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1984 % Double Excitation Contribution (+/-): 0.7121 % / 2.0895 % ||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 | 82 | | 0.871331 | | 1 3 | 3 1 | 84 | | 0.278728 | | 3 1 | 1 4 | 46 | | 0.306526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.050074 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.057225 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.036609 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.044231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 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: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2200012073 5.9865373787 2 0.2218336158 6.0363997499 3 0.5126121324 13.9488856857 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.211897028982094 @@ 4 2 -124.210064620501470 @@ 4 3 -123.919286103880893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2456 % Double Excitation Contribution : 11.7544 % ||T1||/||T2|| : 2.7400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.647193 | | 3 2 | 1 1 | 31 | | 0.647240 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.103238 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.103231 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.111135 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.111142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.187878 Printed all double excitations greater than 0.068569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9578 % Double Excitation Contribution : 11.0422 % ||T1||/||T2|| : 2.8383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.649928 | | 3 2 | 1 1 | 31 | | -0.649883 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.066613 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.099306 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099314 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.099314 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.066619 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.099306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.188635 Printed all double excitations greater than 0.066460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6413 % Double Excitation Contribution : 11.3587 % ||T1||/||T2|| : 2.7935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.646602 | | 3 2 | 2 1 | 32 | | 0.646445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | -0.071773 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.071789 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.106699 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.106674 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.097313 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.097334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.188299 Printed all double excitations greater than 0.067405 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2185700311 5.9475930923 2 0.2214429430 6.0257690039 3 0.5134905726 13.9727892583 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.213328205215717 @@ 4 2 -124.210455293240159 @@ 4 3 -123.918407663721723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0557 % Double Excitation Contribution (+/-): 1.1947 % / 2.7497 % ||T1||/||T2|| : 4.9348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.675112 | | 3 2 | 1 1 | 31 | | 0.675233 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.044882 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.044873 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049007 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.049016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196016 Printed all double excitations greater than 0.039721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7924 % Double Excitation Contribution (+/-): 1.2173 % / 2.9903 % ||T1||/||T2|| : 4.7714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674592 | | 3 2 | 1 1 | 31 | | -0.674575 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.047378 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047380 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055638 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.055636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195747 Printed all double excitations greater than 0.041025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5400 % Double Excitation Contribution (+/-): 1.4886 % / 2.9714 % ||T1||/||T2|| : 4.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.672031 | | 3 2 | 2 1 | 32 | | 0.672124 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.042290 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.054594 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.054602 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.049735 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.042284 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.049728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042238 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4318982362900101 Iter. 1: Coupled cluster CCSD energy : -124.4163093983755317 Iter. 2: Coupled cluster CCSD energy : -124.4252467255349330 Iter. 3: Coupled cluster CCSD energy : -124.4320741220340238 Iter. 4: Coupled cluster CCSD energy : -124.4313372604863446 Iter. 5: Coupled cluster CCSD energy : -124.4314900630715783 Iter. 6: Coupled cluster CCSD energy : -124.4313163727276219 Iter. 7: Coupled cluster CCSD energy : -124.4312484132621961 Iter. 8: Coupled cluster CCSD energy : -124.4312477453433274 Iter. 9: Coupled cluster CCSD energy : -124.4312520233096251 Iter. 10: Coupled cluster CCSD energy : -124.4312502552505038 Iter. 11: Coupled cluster CCSD energy : -124.4312511067999338 Iter. 12: Coupled cluster CCSD energy : -124.4312509052933819 Iter. 13: Coupled cluster CCSD energy : -124.4312509469172312 Iter. 14: Coupled cluster CCSD energy : -124.4312507505887027 Iter. 15: Coupled cluster CCSD energy : -124.4312507270894628 Iter. 16: Coupled cluster CCSD energy : -124.4312507614813512 Iter. 17: Coupled cluster CCSD energy : -124.4312507578279821 CCSD energy converged to within 0.10D-07 is -124.431250757828 Final 2-norm of the CC vector function: 6.60125643D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0574867635 Total RSTAR energy: -124.4318982363 Total CCSD energy: -124.4312507578 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2562718163 6.9735108565 2 0.2745422341 7.4706742128 3 0.3568021987 9.7090817162 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.174978941490906 @@ 1 2 -124.156708523771698 @@ 1 3 -124.074448559112398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1059 % Double Excitation Contribution : 7.8941 % ||T1||/||T2|| : 3.4158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.662289 | | 3 3 | 1 1 | 151 | | -0.662289 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.073834 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.058289 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.073834 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.058289 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.060718 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.060718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.191944 Printed all double excitations greater than 0.056193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4078 % Double Excitation Contribution : 7.5922 % ||T1||/||T2|| : 3.4888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.363597 | | 2 2 | 1 1 | 136 | | 0.594923 | | 3 3 | 1 1 | 151 | | 0.594923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.055880 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.058759 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.058759 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.081791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.192258 Printed all double excitations greater than 0.055108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7534 % Double Excitation Contribution : 8.2466 % ||T1||/||T2|| : 3.3356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.819144 | | 2 2 | 1 1 | 136 | | 0.293689 | | 3 3 | 1 1 | 151 | | 0.293689 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.081520 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.065153 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.068890 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.065153 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.068890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.191576 Printed all double excitations greater than 0.057434 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2428440612 6.6081230517 2 0.2471397966 6.7250159597 3 0.2520807216 6.8594653683 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.188406696653587 @@ 1 2 -124.184110961198414 @@ 1 3 -124.179170036193824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8989 % Double Excitation Contribution (+/-): 0.8038 % / 1.2973 % ||T1||/||T2|| : 6.8260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.531198 | | 1 1 | 3 5 | 111 | | 0.258588 | | 2 2 | 1 1 | 136 | | 0.536139 | | 3 3 | 1 1 | 151 | | 0.536139 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.029827 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.031063 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.029827 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.031063 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.032851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197888 Printed all double excitations greater than 0.028990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6847 % Double Excitation Contribution (+/-): 0.3139 % / 1.0014 % ||T1||/||T2|| : 8.6620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.802365 | | 1 1 | 3 5 | 111 | | 0.380372 | | 2 2 | 1 1 | 136 | | -0.286614 | | 3 3 | 1 1 | 151 | | -0.286614 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.025468 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.025468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2293 % Double Excitation Contribution (+/-): 0.8103 % / 1.9605 % ||T1||/||T2|| : 5.9238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.679766 | | 3 3 | 1 1 | 151 | | 0.679766 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.037938 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.038903 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.037938 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.038903 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.048797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033291 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2040873574 5.5534994953 2 0.3379052231 9.1948688530 3 0.3747742379 10.1981257786 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.227163400401224 @@ 2 2 -124.093345534702067 @@ 2 3 -124.056476519962544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2063 % Double Excitation Contribution : 6.7937 % ||T1||/||T2|| : 3.7040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.210355 | | 2 1 | 1 5 | 61 | | 0.909687 | | 2 1 | 2 5 | 62 | | -0.210899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.054001 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.054435 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.093714 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.077487 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.059363 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193087 Printed all double excitations greater than 0.052129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1501 % Double Excitation Contribution : 8.8499 % ||T1||/||T2|| : 3.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.865967 | | 1 2 | 3 1 | 78 | | 0.320105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.122686 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.084417 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.078744 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.059878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.190945 Printed all double excitations greater than 0.059498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6184 % Double Excitation Contribution : 12.3816 % ||T1||/||T2|| : 2.6602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.201557 | | 2 1 | 1 4 | 46 | | 0.861541 | | 2 1 | 1 5 | 61 | | 0.222856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.181562 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.129604 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.082642 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.092068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.187209 Printed all double excitations greater than 0.070375 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1167840357 3.1778552660 2 0.3112724357 8.4701538416 3 0.3250435954 8.8448861587 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.314466722093002 @@ 2 2 -124.119978322136660 @@ 2 3 -124.106207162453615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2969 % Double Excitation Contribution (+/-): 0.1043 % / 0.5988 % ||T1||/||T2|| : 11.8838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936776 | | 2 1 | 2 5 | 62 | | -0.304547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.019220 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.017606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2032 % Double Excitation Contribution (+/-): 0.4401 % / 2.3567 % ||T1||/||T2|| : 5.8953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.483196 | | 2 1 | 1 4 | 46 | | 0.785196 | | 2 1 | 2 4 | 47 | | -0.218145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.057781 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.040811 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.045227 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.039849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4041 % Double Excitation Contribution (+/-): 0.3888 % / 2.2071 % ||T1||/||T2|| : 6.1256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.786998 | | 1 2 | 3 1 | 78 | | 0.295224 | | 2 1 | 1 4 | 46 | | 0.465607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.043653 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.034701 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.038313 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.035234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032224 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2040873574 5.5534994953 2 0.3379052231 9.1948688530 3 0.3747742379 10.1981257786 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.227163400401224 @@ 3 2 -124.093345534702067 @@ 3 3 -124.056476519962544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2063 % Double Excitation Contribution : 6.7937 % ||T1||/||T2|| : 3.7040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.210355 | | 3 1 | 1 5 | 61 | | 0.909687 | | 3 1 | 2 5 | 62 | | -0.210899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.054001 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.054435 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.059363 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.093714 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.077487 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193087 Printed all double excitations greater than 0.052129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1501 % Double Excitation Contribution : 8.8499 % ||T1||/||T2|| : 3.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.865967 | | 1 3 | 3 1 | 84 | | 0.320105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.059878 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.078744 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.122686 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.084417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.190945 Printed all double excitations greater than 0.059498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6184 % Double Excitation Contribution : 12.3816 % ||T1||/||T2|| : 2.6602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.201557 | | 3 1 | 1 4 | 46 | | 0.861541 | | 3 1 | 1 5 | 61 | | 0.222856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.181562 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.129604 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.092068 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.082642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.187209 Printed all double excitations greater than 0.070375 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1167840357 3.1778552660 2 0.3112724357 8.4701538416 3 0.3250435954 8.8448861587 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.314466722093002 @@ 3 2 -124.119978322136660 @@ 3 3 -124.106207162453629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2969 % Double Excitation Contribution (+/-): 0.1043 % / 0.5988 % ||T1||/||T2|| : 11.8838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936776 | | 3 1 | 2 5 | 62 | | -0.304547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.019220 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.017606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2032 % Double Excitation Contribution (+/-): 0.4401 % / 2.3567 % ||T1||/||T2|| : 5.8953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.483196 | | 3 1 | 1 4 | 46 | | 0.785196 | | 3 1 | 2 4 | 47 | | -0.218145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.057781 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.040811 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.045227 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.039849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4041 % Double Excitation Contribution (+/-): 0.3888 % / 2.2071 % ||T1||/||T2|| : 6.1256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.786998 | | 1 3 | 3 1 | 84 | | 0.295224 | | 3 1 | 1 4 | 46 | | 0.465607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.035234 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.038313 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.043653 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.034701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032224 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2562706643 6.9734795074 2 0.2583302623 7.0295240192 3 0.4182147299 11.3802016980 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.174980093549138 @@ 4 2 -124.172920495575482 @@ 4 3 -124.013036027912278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2484 % Double Excitation Contribution : 8.7516 % ||T1||/||T2|| : 3.2290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.659198 | | 3 2 | 1 1 | 31 | | 0.659198 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.073496 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.063799 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.073496 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.063799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191048 Printed all double excitations greater than 0.059166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2920 % Double Excitation Contribution : 7.7080 % ||T1||/||T2|| : 3.4603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663034 | | 3 2 | 1 1 | 31 | | -0.663034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.074466 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.058599 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.074466 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.058599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.192137 Printed all double excitations greater than 0.055526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3608 % Double Excitation Contribution : 91.6392 % ||T1||/||T2|| : 0.3021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.066246 | | 3 2 | 1 1 | 31 | | 0.066246 | | 4 1 | 1 5 | 25 | | -0.265409 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.837599 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.240912 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.240912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.057830 Printed all double excitations greater than 0.191457 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2520783198 6.8594000114 2 0.2559607074 6.9650451530 3 0.3933610525 10.7038987341 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.179172438015243 @@ 4 2 -124.175290050381847 @@ 4 3 -124.037889705281557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2291 % Double Excitation Contribution (+/-): 0.8101 % / 1.9607 % ||T1||/||T2|| : 5.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.679763 | | 3 2 | 1 1 | 31 | | 0.679763 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.037932 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.038908 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.037932 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.038908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8703 % Double Excitation Contribution (+/-): 0.8154 % / 2.3143 % ||T1||/||T2|| : 5.5635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.679217 | | 3 2 | 1 1 | 31 | | -0.679217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.037953 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.038961 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.037953 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.038961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196845 Printed all double excitations greater than 0.035382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7481 % Double Excitation Contribution (+/-): 4.1150 % / 91.1370 % ||T1||/||T2|| : 0.2233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.151320 | | 3 2 | 1 1 | 31 | | -0.151320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.840236 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.259425 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.259425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.043580 Printed all double excitations greater than 0.195194 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4312507578279821 Iter. 1: Coupled cluster CC3 energy : -124.4483724963386067 Iter. 2: Coupled cluster CC3 energy : -124.4472720035592488 Iter. 3: Coupled cluster CC3 energy : -124.4485990228990033 Iter. 4: Coupled cluster CC3 energy : -124.4492609386672228 Iter. 5: Coupled cluster CC3 energy : -124.4492665937938511 Iter. 6: Coupled cluster CC3 energy : -124.4492062707838045 Iter. 7: Coupled cluster CC3 energy : -124.4492251049211546 Iter. 8: Coupled cluster CC3 energy : -124.4492236286384781 Iter. 9: Coupled cluster CC3 energy : -124.4492239108191995 Iter. 10: Coupled cluster CC3 energy : -124.4492243601263937 Iter. 11: Coupled cluster CC3 energy : -124.4492244023705894 Iter. 12: Coupled cluster CC3 energy : -124.4492244205163587 Iter. 13: Coupled cluster CC3 energy : -124.4492244109924286 CC3 energy converged to within 0.10D-07 is -124.449224410992 Final 2-norm of the CC vector function: 3.71711580D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0574867635 Total RSTAR energy: -124.4312507578 Total CC3 energy: -124.4492244110 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.356802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2315833576 6.3017037207 2 0.2376290032 6.4662141051 3 0.3466224773 9.4320774054 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.217641053375615 @@ 1 2 -124.211595407806954 @@ 1 3 -124.102601933698736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8343 % Double Excitation Contribution : 16.1657 % ||T1||/||T2|| : 2.2773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.628423 | | 3 3 | 1 1 | 151 | | -0.628423 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.121478 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.087758 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.121478 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.087758 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.125154 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.125154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.183122 Printed all double excitations greater than 0.080413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5699 % Double Excitation Contribution : 20.4301 % ||T1||/||T2|| : 1.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.281441 | | 2 2 | 1 1 | 136 | | 0.564162 | | 3 3 | 1 1 | 151 | | 0.564162 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.110001 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.110001 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.124508 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.233346 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.124508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9085 Printed all single excitations greater than 0.178404 Printed all double excitations greater than 0.090399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8496 % Double Excitation Contribution : 12.1504 % ||T1||/||T2|| : 2.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.869259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.082380 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.073799 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.073799 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.077681 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.094251 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.085476 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.094251 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.085476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9009 Printed all single excitations greater than 0.187456 Printed all double excitations greater than 0.069715 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= 0.346622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231792 6.307372 2 0.238035 6.477261 3 0.346703 9.434275 Converged root to diff. -0.000081 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.102521181177735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9129 % Double Excitation Contribution : 16.0871 % ||T1||/||T2|| : 2.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.628738 | | 3 3 | 1 1 | 151 | | -0.628738 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.121128 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.087570 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.121128 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.087570 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.124539 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.124539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.183208 Printed all double excitations greater than 0.080218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7436 % Double Excitation Contribution : 20.2564 % ||T1||/||T2|| : 1.9841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.281887 | | 2 2 | 1 1 | 136 | | 0.564810 | | 3 3 | 1 1 | 151 | | 0.564810 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.109549 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.109549 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.123783 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.231586 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.123783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9087 Printed all single excitations greater than 0.178598 Printed all double excitations greater than 0.090014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8786 % Double Excitation Contribution : 12.1214 % ||T1||/||T2|| : 2.6926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.869011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.082406 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.073535 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.073535 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.077265 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.094120 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.085410 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.094120 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.085410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9006 Printed all single excitations greater than 0.187487 Printed all double excitations greater than 0.069632 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= 0.238035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233895 6.364613 2 0.241855 6.581221 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= 0.241855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233828 6.362795 2 0.241739 6.578041 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= 0.241739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233829 6.362818 2 0.241741 6.578117 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 -124.207483067747901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6661 % Double Excitation Contribution : 15.3339 % ||T1||/||T2|| : 2.3498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.631806 | | 3 3 | 1 1 | 151 | | -0.631806 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.117494 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085633 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.117494 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085633 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.118922 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.118922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.184028 Printed all double excitations greater than 0.078317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3088 % Double Excitation Contribution : 18.6912 % ||T1||/||T2|| : 2.0857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.285999 | | 2 2 | 1 1 | 136 | | 0.570556 | | 3 3 | 1 1 | 151 | | 0.570556 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.105160 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.105160 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.117016 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.215623 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.117016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9104 Printed all single excitations greater than 0.180343 Printed all double excitations greater than 0.086467 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233965 6.366501 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233964 6.366476 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 -124.215260716573340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7154 % Double Excitation Contribution : 15.2846 % ||T1||/||T2|| : 2.3543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.631997 | | 3 3 | 1 1 | 151 | | -0.631997 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.117299 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085507 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.117299 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085507 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.118520 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.118520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.184082 Printed all double excitations greater than 0.078191 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.252081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2270786979 6.1791256940 2 0.2325988125 6.3293356529 3 0.2438656990 6.6359232299 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.222145713110933 @@ 1 2 -124.216625598524132 @@ 1 3 -124.205358712036499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8735 % Double Excitation Contribution (+/-): 3.1951 % / 2.9314 % ||T1||/||T2|| : 3.9144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.661615 | | 3 3 | 1 1 | 151 | | 0.661615 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.061907 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.060457 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.061907 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.060457 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.105021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.193777 Printed all double excitations greater than 0.049504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5563 % Double Excitation Contribution (+/-): 1.8453 % / 4.5984 % ||T1||/||T2|| : 3.8104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.663794 | | 3 3 | 1 1 | 151 | | 0.663794 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.061071 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.062746 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.061071 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.062746 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.113632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.193449 Printed all double excitations greater than 0.050769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3767 % Double Excitation Contribution (+/-): 0.3314 % / 1.2919 % ||T1||/||T2|| : 7.7848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.884218 | | 1 1 | 3 5 | 111 | | 0.412362 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.033951 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.033951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025482 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= 0.243866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227173 6.181684 2 0.232712 6.332410 3 0.243900 6.636863 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.205324176225005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9008 % Double Excitation Contribution (+/-): 3.1756 % / 2.9235 % ||T1||/||T2|| : 3.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.661694 | | 3 3 | 1 1 | 151 | | 0.661694 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.061779 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.060338 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.061779 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.060338 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.104490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.193805 Printed all double excitations greater than 0.049393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5842 % Double Excitation Contribution (+/-): 1.8381 % / 4.5777 % ||T1||/||T2|| : 3.8192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.663908 | | 3 3 | 1 1 | 151 | | 0.663908 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.060936 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.062637 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.060936 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.062637 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.113119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.193478 Printed all double excitations greater than 0.050659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3784 % Double Excitation Contribution (+/-): 0.3309 % / 1.2907 % ||T1||/||T2|| : 7.7891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.884199 | | 1 1 | 3 5 | 111 | | 0.412356 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.033910 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.033910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025468 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= 0.232712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227308 6.185368 2 0.232875 6.336852 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= 0.232875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227310 6.185417 2 0.232877 6.336899 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 -124.216347660880544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9387 % Double Excitation Contribution (+/-): 3.1488 % / 2.9125 % ||T1||/||T2|| : 3.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.661844 | | 3 3 | 1 1 | 151 | | 0.661844 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.061586 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.060148 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.061586 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.060148 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.103767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.193844 Printed all double excitations greater than 0.049239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6233 % Double Excitation Contribution (+/-): 1.8278 % / 4.5489 % ||T1||/||T2|| : 3.8317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.664073 | | 3 3 | 1 1 | 151 | | 0.664073 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.060725 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.062453 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.060725 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.062453 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.112440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.193518 Printed all double excitations greater than 0.050504 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227375 6.187184 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 -124.221849574922558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9563 % Double Excitation Contribution (+/-): 3.1367 % / 2.9069 % ||T1||/||T2|| : 3.9429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.661910 | | 3 3 | 1 1 | 151 | | 0.661910 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.061502 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.060061 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.061502 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.060061 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.103445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.193862 Printed all double excitations greater than 0.049168 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.374774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1999106471 5.4398454269 2 0.3266194672 8.8877678119 3 0.3524176992 9.5897734163 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.249313763855838 @@ 2 2 -124.122604943810984 @@ 2 3 -124.096806711755761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1168 % Double Excitation Contribution : 9.8832 % ||T1||/||T2|| : 3.0196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.218667 | | 2 1 | 1 5 | 61 | | 0.892139 | | 2 1 | 2 5 | 62 | | -0.205022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.083238 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075752 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.115337 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.093081 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063614 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.189860 Printed all double excitations greater than 0.062875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8160 % Double Excitation Contribution : 19.1840 % ||T1||/||T2|| : 2.0525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.780509 | | 1 2 | 3 1 | 78 | | 0.302231 | | 2 1 | 1 4 | 46 | | 0.292999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095614 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.173048 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.111890 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.153721 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.129898 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.112332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.179795 Printed all double excitations greater than 0.087599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3994 % Double Excitation Contribution : 26.6006 % ||T1||/||T2|| : 1.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.313994 | | 2 1 | 1 4 | 46 | | 0.728004 | | 2 1 | 1 5 | 61 | | 0.237361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.221693 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.147235 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.175878 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.115622 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.207211 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.120331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.171347 Printed all double excitations greater than 0.103152 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= 0.352418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200028 5.443051 2 0.326870 8.894573 3 0.352894 9.602735 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= 0.352894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200026 5.442976 2 0.326864 8.894416 3 0.352884 9.602463 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 -124.096340380821033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1801 % Double Excitation Contribution : 9.8199 % ||T1||/||T2|| : 3.0304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.218469 | | 2 1 | 1 5 | 61 | | 0.892518 | | 2 1 | 2 5 | 62 | | -0.205126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082589 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075010 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.114979 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.092847 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063572 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.189926 Printed all double excitations greater than 0.062673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0650 % Double Excitation Contribution : 18.9350 % ||T1||/||T2|| : 2.0691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.782994 | | 1 2 | 3 1 | 78 | | 0.303024 | | 2 1 | 1 4 | 46 | | 0.289743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094445 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.172553 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.111683 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.150785 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.129184 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.111468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.180072 Printed all double excitations greater than 0.087029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6887 % Double Excitation Contribution : 26.3113 % ||T1||/||T2|| : 1.6735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.311044 | | 2 1 | 1 4 | 46 | | 0.731263 | | 2 1 | 1 5 | 61 | | 0.237799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.222275 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.147720 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.173226 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.115362 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.205150 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.118960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.171684 Printed all double excitations greater than 0.102589 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= 0.326864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200160 5.446641 2 0.327141 8.901949 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= 0.327141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200159 5.446599 2 0.327137 8.901864 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 -124.122086929349052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2501 % Double Excitation Contribution : 9.7499 % ||T1||/||T2|| : 3.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.218201 | | 2 1 | 1 5 | 61 | | 0.892955 | | 2 1 | 2 5 | 62 | | -0.205221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.081880 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074210 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.114585 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.092596 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063522 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.190000 Printed all double excitations greater than 0.062450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3337 % Double Excitation Contribution : 18.6663 % ||T1||/||T2|| : 2.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.785704 | | 1 2 | 3 1 | 78 | | 0.303849 | | 2 1 | 1 4 | 46 | | 0.286064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093279 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.172026 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.111465 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.147552 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.128373 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.110517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.180370 Printed all double excitations greater than 0.086409 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200760 5.462964 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200757 5.462889 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 -124.248466917950083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5486 % Double Excitation Contribution : 9.4514 % ||T1||/||T2|| : 3.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.217215 | | 2 1 | 1 5 | 61 | | 0.894773 | | 2 1 | 2 5 | 62 | | -0.205667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078721 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.070694 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.112847 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.091471 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063304 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190314 Printed all double excitations greater than 0.061486 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.325044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1184344944 3.2227665319 2 0.2965008924 8.0681997012 3 0.3173884474 8.6365789863 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.330789916553542 @@ 2 2 -124.152723518611381 @@ 2 3 -124.131835963582958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9088 % Double Excitation Contribution (+/-): 0.1880 % / 0.9032 % ||T1||/||T2|| : 9.5205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937483 | | 2 1 | 2 5 | 62 | | -0.298160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023418 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022838 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.025734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9555 % Double Excitation Contribution (+/-): 1.5447 % / 6.4998 % ||T1||/||T2|| : 3.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.236288 | | 2 1 | 1 4 | 46 | | 0.874143 | | 2 1 | 2 4 | 47 | | -0.245634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093856 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062091 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.086259 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.105405 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.078970 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.061529 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.071572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.191787 Printed all double excitations greater than 0.056726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7103 % Double Excitation Contribution (+/-): 0.9208 % / 4.3689 % ||T1||/||T2|| : 4.2314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.866445 | | 1 2 | 3 1 | 78 | | 0.345085 | | 2 1 | 1 4 | 46 | | 0.215472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.074879 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.054678 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.067625 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.054566 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.061750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194638 Printed all double excitations greater than 0.045999 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= 0.317388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118445 3.223059 2 0.296643 8.072065 3 0.317450 8.638255 Converged root to diff. -0.000062 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.131774381608324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9108 % Double Excitation Contribution (+/-): 0.1875 % / 0.9017 % ||T1||/||T2|| : 9.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937486 | | 2 1 | 2 5 | 62 | | -0.298170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023353 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022818 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.025682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0166 % Double Excitation Contribution (+/-): 1.5284 % / 6.4550 % ||T1||/||T2|| : 3.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.237766 | | 2 1 | 1 4 | 46 | | 0.874029 | | 2 1 | 2 4 | 47 | | -0.245632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093665 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062009 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.085477 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.104558 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.078765 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.061410 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.071079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.191851 Printed all double excitations greater than 0.056510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7316 % Double Excitation Contribution (+/-): 0.9157 % / 4.3526 % ||T1||/||T2|| : 4.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.866147 | | 1 2 | 3 1 | 78 | | 0.344856 | | 2 1 | 1 4 | 46 | | 0.217300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.074696 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.054572 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.067419 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.054322 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.061522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194660 Printed all double excitations greater than 0.045906 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= 0.296643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118475 3.223871 2 0.296979 8.081202 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= 0.296979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118475 3.223876 2 0.296980 8.081226 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 -124.152244804847939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9171 % Double Excitation Contribution (+/-): 0.1859 % / 0.8969 % ||T1||/||T2|| : 9.5576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937478 | | 2 1 | 2 5 | 62 | | -0.298256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023180 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022776 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.025496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1805 % Double Excitation Contribution (+/-): 1.4785 % / 6.3410 % ||T1||/||T2|| : 3.4334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.241230 | | 2 1 | 1 4 | 46 | | 0.873902 | | 2 1 | 2 4 | 47 | | -0.245603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093657 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062030 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.083053 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.102125 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.078381 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.061165 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.069234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192021 Printed all double excitations greater than 0.055927 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118704 3.230113 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118705 3.230116 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 -124.330519822249826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9633 % Double Excitation Contribution (+/-): 0.1752 % / 0.8615 % ||T1||/||T2|| : 9.7703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937429 | | 2 1 | 2 5 | 62 | | -0.298836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021982 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022380 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.023961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.374774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1999106471 5.4398454269 2 0.3266194672 8.8877678119 3 0.3524176992 9.5897734163 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.249313763855824 @@ 3 2 -124.122604943810984 @@ 3 3 -124.096806711755761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1168 % Double Excitation Contribution : 9.8832 % ||T1||/||T2|| : 3.0196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.218667 | | 3 1 | 1 5 | 61 | | 0.892139 | | 3 1 | 2 5 | 62 | | -0.205022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075752 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.083238 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063614 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.115337 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.093081 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.189860 Printed all double excitations greater than 0.062875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8160 % Double Excitation Contribution : 19.1840 % ||T1||/||T2|| : 2.0525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.780509 | | 1 3 | 3 1 | 84 | | 0.302231 | | 3 1 | 1 4 | 46 | | 0.292999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095614 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.153721 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.112332 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.129898 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.173048 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.111890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.179795 Printed all double excitations greater than 0.087599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3994 % Double Excitation Contribution : 26.6006 % ||T1||/||T2|| : 1.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.313994 | | 3 1 | 1 4 | 46 | | 0.728004 | | 3 1 | 1 5 | 61 | | 0.237361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.221693 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.147235 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.207211 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.115622 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.175878 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.120331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.171347 Printed all double excitations greater than 0.103152 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= 0.352418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200028 5.443051 2 0.326870 8.894573 3 0.352894 9.602735 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= 0.352894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200026 5.442976 2 0.326864 8.894416 3 0.352884 9.602463 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 -124.096340380821033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1801 % Double Excitation Contribution : 9.8199 % ||T1||/||T2|| : 3.0304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.218469 | | 3 1 | 1 5 | 61 | | 0.892518 | | 3 1 | 2 5 | 62 | | -0.205126 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075010 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082589 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063572 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.114979 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.092847 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.189926 Printed all double excitations greater than 0.062673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0650 % Double Excitation Contribution : 18.9350 % ||T1||/||T2|| : 2.0691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.782994 | | 1 3 | 3 1 | 84 | | 0.303024 | | 3 1 | 1 4 | 46 | | 0.289743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094445 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.150785 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.111468 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.129184 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.172553 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.111683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.180072 Printed all double excitations greater than 0.087029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6887 % Double Excitation Contribution : 26.3113 % ||T1||/||T2|| : 1.6735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.311044 | | 3 1 | 1 4 | 46 | | 0.731263 | | 3 1 | 1 5 | 61 | | 0.237799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.222275 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.147720 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.205150 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.115362 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.173226 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.118960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.171684 Printed all double excitations greater than 0.102589 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= 0.326864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200160 5.446641 2 0.327141 8.901949 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= 0.327141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200159 5.446599 2 0.327137 8.901864 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 -124.122086929349038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2501 % Double Excitation Contribution : 9.7499 % ||T1||/||T2|| : 3.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.218201 | | 3 1 | 1 5 | 61 | | 0.892955 | | 3 1 | 2 5 | 62 | | -0.205221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074210 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.081880 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063522 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.114585 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.092596 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.190000 Printed all double excitations greater than 0.062450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3337 % Double Excitation Contribution : 18.6663 % ||T1||/||T2|| : 2.0874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.785704 | | 1 3 | 3 1 | 84 | | 0.303849 | | 3 1 | 1 4 | 46 | | 0.286064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093279 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.147552 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.110517 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.128373 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.172026 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.111465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.180370 Printed all double excitations greater than 0.086409 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200760 5.462964 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200757 5.462889 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 -124.248466917950068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5486 % Double Excitation Contribution : 9.4514 % ||T1||/||T2|| : 3.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.217215 | | 3 1 | 1 5 | 61 | | 0.894773 | | 3 1 | 2 5 | 62 | | -0.205667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.070694 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078721 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063304 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.112847 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.091471 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190314 Printed all double excitations greater than 0.061486 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.325044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1184344944 3.2227665319 2 0.2965008924 8.0681997012 3 0.3173884474 8.6365789863 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.330789916553528 @@ 3 2 -124.152723518611381 @@ 3 3 -124.131835963582958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9088 % Double Excitation Contribution (+/-): 0.1880 % / 0.9032 % ||T1||/||T2|| : 9.5205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937483 | | 3 1 | 2 5 | 62 | | -0.298160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023418 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022838 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.025734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9555 % Double Excitation Contribution (+/-): 1.5447 % / 6.4998 % ||T1||/||T2|| : 3.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.236288 | | 3 1 | 1 4 | 46 | | 0.874143 | | 3 1 | 2 4 | 47 | | -0.245634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093856 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062091 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.078970 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.061529 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.105405 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.086259 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.071572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.191787 Printed all double excitations greater than 0.056726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7103 % Double Excitation Contribution (+/-): 0.9208 % / 4.3689 % ||T1||/||T2|| : 4.2314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.866445 | | 1 3 | 3 1 | 84 | | 0.345085 | | 3 1 | 1 4 | 46 | | 0.215472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.061750 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.067625 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.074879 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.054678 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.054566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194638 Printed all double excitations greater than 0.045999 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= 0.317388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118445 3.223059 2 0.296643 8.072065 3 0.317450 8.638255 Converged root to diff. -0.000062 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.131774381608309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9108 % Double Excitation Contribution (+/-): 0.1875 % / 0.9017 % ||T1||/||T2|| : 9.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937486 | | 3 1 | 2 5 | 62 | | -0.298170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023353 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022818 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.025682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0166 % Double Excitation Contribution (+/-): 1.5284 % / 6.4550 % ||T1||/||T2|| : 3.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.237766 | | 3 1 | 1 4 | 46 | | 0.874029 | | 3 1 | 2 4 | 47 | | -0.245632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093665 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062009 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.078765 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.061410 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.104558 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.085477 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.071079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.191851 Printed all double excitations greater than 0.056510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7316 % Double Excitation Contribution (+/-): 0.9157 % / 4.3526 % ||T1||/||T2|| : 4.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.866147 | | 1 3 | 3 1 | 84 | | 0.344856 | | 3 1 | 1 4 | 46 | | 0.217300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.061522 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.067419 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.074696 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.054572 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.054322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194660 Printed all double excitations greater than 0.045906 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= 0.296643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118475 3.223871 2 0.296979 8.081202 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= 0.296979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118475 3.223876 2 0.296980 8.081226 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 -124.152244804847925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9171 % Double Excitation Contribution (+/-): 0.1859 % / 0.8969 % ||T1||/||T2|| : 9.5576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937478 | | 3 1 | 2 5 | 62 | | -0.298256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023180 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022776 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.025496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1805 % Double Excitation Contribution (+/-): 1.4785 % / 6.3410 % ||T1||/||T2|| : 3.4334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.241230 | | 3 1 | 1 4 | 46 | | 0.873902 | | 3 1 | 2 4 | 47 | | -0.245603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093657 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062030 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.078381 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.061165 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.102125 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.083053 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.069234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192021 Printed all double excitations greater than 0.055927 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118704 3.230113 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118705 3.230116 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 -124.330519822249812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9633 % Double Excitation Contribution (+/-): 0.1752 % / 0.8615 % ||T1||/||T2|| : 9.7703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937429 | | 3 1 | 2 5 | 62 | | -0.298836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021982 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022380 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.023961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020364 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.418215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2301991630 6.2640378702 2 0.2331006339 6.3429909079 3 0.3653885114 9.9427271694 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.219025247955173 @@ 4 2 -124.216123777117758 @@ 4 3 -124.083835899601212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4135 % Double Excitation Contribution : 19.5865 % ||T1||/||T2|| : 2.0262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.615309 | | 3 2 | 1 1 | 31 | | 0.615309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.121726 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.124694 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.124694 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.128869 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.121726 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.179347 Printed all double excitations greater than 0.088513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4003 % Double Excitation Contribution : 18.5997 % ||T1||/||T2|| : 2.0920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.619199 | | 3 2 | 1 1 | 31 | | -0.619199 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.122522 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.087867 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.123928 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.123928 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.123928 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.122522 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.087867 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.123928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.180444 Printed all double excitations greater than 0.086255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2504 % Double Excitation Contribution : 94.7496 % ||T1||/||T2|| : 0.2354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.056523 | | 3 2 | 1 1 | 31 | | 0.056523 | | 4 1 | 1 5 | 25 | | -0.207564 | | 4 1 | 3 5 | 27 | | -0.048057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.888825 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.239964 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.239964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.045828 Printed all double excitations greater than 0.194679 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= 0.365389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231396 6.296614 2 0.234226 6.373621 3 0.367035 9.987540 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= 0.367035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231361 6.295648 2 0.234193 6.372721 3 0.366985 9.986179 Converged root to diff. 0.000050 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.082239069995254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9749 % Double Excitation Contribution : 19.0251 % ||T1||/||T2|| : 2.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.617590 | | 3 2 | 1 1 | 31 | | 0.617590 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.119825 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.121497 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.121497 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.125846 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.119825 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.125846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.179972 Printed all double excitations greater than 0.087235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9705 % Double Excitation Contribution : 18.0295 % ||T1||/||T2|| : 2.1322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.621509 | | 3 2 | 1 1 | 31 | | -0.621509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.120688 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.086931 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.120566 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.120566 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.120566 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.120688 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.086931 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.120566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.181075 Printed all double excitations greater than 0.084922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3314 % Double Excitation Contribution : 94.6686 % ||T1||/||T2|| : 0.2373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.057100 | | 3 2 | 1 1 | 31 | | 0.057100 | | 4 1 | 1 5 | 25 | | -0.209195 | | 4 1 | 3 5 | 27 | | -0.048280 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.888255 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.240253 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.240253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.046180 Printed all double excitations greater than 0.194596 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= 0.234193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233962 6.366439 2 0.236649 6.439557 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= 0.236649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233921 6.365302 2 0.236608 6.438425 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 -124.212616647931483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1803 % Double Excitation Contribution : 17.8197 % ||T1||/||T2|| : 2.1475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.622471 | | 3 2 | 1 1 | 31 | | 0.622471 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.115574 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.114532 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.114532 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.119240 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.115574 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.119240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.181307 Printed all double excitations greater than 0.084427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1901 % Double Excitation Contribution : 16.8099 % ||T1||/||T2|| : 2.2246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.626413 | | 3 2 | 1 1 | 31 | | -0.626413 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.116539 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.084743 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.113270 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.113270 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.113270 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.116539 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.084743 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.113270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.182417 Printed all double excitations greater than 0.082000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233966 6.366543 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.215258270952972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2017 % Double Excitation Contribution : 17.7983 % ||T1||/||T2|| : 2.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.622554 | | 3 2 | 1 1 | 31 | | 0.622554 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.115518 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.114399 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.114399 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.119112 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.115518 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.119112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.181330 Printed all double excitations greater than 0.084376 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.393361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2302274273 6.2648069802 2 0.2319502212 6.3116865873 3 0.3220015469 8.7621078097 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.218996983681123 @@ 4 2 -124.217274189767480 @@ 4 3 -124.127222864063256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9727 % Double Excitation Contribution (+/-): 1.9900 % / 5.0373 % ||T1||/||T2|| : 3.6373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661404 | | 3 2 | 1 1 | 31 | | 0.661404 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.063821 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.065483 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.059639 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.059639 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.063943 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.063821 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.065483 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.063943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.192845 Printed all double excitations greater than 0.053018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3844 % Double Excitation Contribution (+/-): 2.0535 % / 5.5621 % ||T1||/||T2|| : 3.4830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.659728 | | 3 2 | 1 1 | 31 | | -0.659728 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.064537 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.065954 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.060836 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.060836 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.067407 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.064537 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.065954 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.067407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.192234 Printed all double excitations greater than 0.055193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4371 % Double Excitation Contribution (+/-): 10.0451 % / 85.5178 % ||T1||/||T2|| : 0.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.144861 | | 3 2 | 1 1 | 31 | | -0.144861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.283853 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.825028 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.246481 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.246481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.042129 Printed all double excitations greater than 0.195513 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= 0.322002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231488 6.299115 2 0.233364 6.350158 3 0.324883 8.840518 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= 0.324883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231431 6.297546 2 0.233302 6.348461 3 0.324772 8.837485 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= 0.324772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231429 6.297512 2 0.233300 6.348429 3 0.324776 8.837602 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 -124.124448488958834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2778 % Double Excitation Contribution (+/-): 1.9144 % / 4.8078 % ||T1||/||T2|| : 3.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.662661 | | 3 2 | 1 1 | 31 | | 0.662661 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.062377 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.064096 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.056941 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.056941 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061445 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.062377 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.064096 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.193161 Printed all double excitations greater than 0.051854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7062 % Double Excitation Contribution (+/-): 1.9725 % / 5.3213 % ||T1||/||T2|| : 3.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.661061 | | 3 2 | 1 1 | 31 | | -0.661061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.063035 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.064532 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.058219 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.058219 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.065106 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.063035 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.064532 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.065106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.192568 Printed all double excitations greater than 0.054014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4905 % Double Excitation Contribution (+/-): 9.8211 % / 85.6884 % ||T1||/||T2|| : 0.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.145799 | | 3 2 | 1 1 | 31 | | -0.145799 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.280500 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.826643 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.247212 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.247212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.042381 Printed all double excitations greater than 0.195458 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= 0.233300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232874 6.336814 2 0.234921 6.392520 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= 0.234921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232845 6.336045 2 0.234887 6.391604 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 -124.214337285420470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6165 % Double Excitation Contribution (+/-): 1.8290 % / 4.5544 % ||T1||/||T2|| : 3.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664054 | | 3 2 | 1 1 | 31 | | 0.664054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.060741 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.062486 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053940 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.053940 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.058633 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.060741 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.062486 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.058633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.193511 Printed all double excitations greater than 0.050531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0647 % Double Excitation Contribution (+/-): 1.8818 % / 5.0535 % ||T1||/||T2|| : 3.6632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.662544 | | 3 2 | 1 1 | 31 | | -0.662544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.061343 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.062851 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.055304 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.055304 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.062487 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.061343 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.062851 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.062487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052670 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232883 6.337059 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 -124.216341756381169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6222 % Double Excitation Contribution (+/-): 1.8276 % / 4.5501 % ||T1||/||T2|| : 3.8314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.664073 | | 3 2 | 1 1 | 31 | | 0.664073 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.060722 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.062461 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053898 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.053898 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.058587 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.060722 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.062461 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.058587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.193517 Printed all double excitations greater than 0.050509 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0574867635 Total MP2 energy: -124.4196425362 Total CC2 energy: -124.4318982363 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2200015 | 5.98654 | 48284.740 | 90.38 | | ^1A1 | 2 | 0.2215389 | 6.02838 | 48622.161 | 87.83 | | ^1A1 | 3 | 0.3421278 | 9.30977 | 75088.373 | 94.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2134244 | 5.80757 | 46841.248 | 96.31 | | ^3A1 | 2 | 0.2185703 | 5.94760 | 47970.635 | 96.06 | | ^3A1 | 3 | 0.2434228 | 6.62387 | 53425.137 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1978938 | 5.38496 | 43432.666 | 94.10 | | ^1B1 | 2 | 0.3335250 | 9.07568 | 73200.273 | 91.35 | | ^1B1 | 3 | 0.3698819 | 10.06500 | 81179.687 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1083225 | 2.94761 | 23774.041 | 99.39 | | ^3B1 | 2 | 0.3033807 | 8.25541 | 66584.368 | 97.11 | | ^3B1 | 3 | 0.3205374 | 8.72227 | 70349.835 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1978938 | 5.38496 | 43432.666 | 94.10 | | ^1B2 | 2 | 0.3335250 | 9.07568 | 73200.273 | 91.35 | | ^1B2 | 3 | 0.3698819 | 10.06500 | 81179.687 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1083225 | 2.94761 | 23774.041 | 99.39 | | ^3B2 | 2 | 0.3033807 | 8.25541 | 66584.368 | 97.11 | | ^3B2 | 3 | 0.3205374 | 8.72227 | 70349.835 | 97.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2200012 | 5.98654 | 48284.683 | 88.25 | | ^1A2 | 2 | 0.2218336 | 6.03640 | 48686.851 | 88.96 | | ^1A2 | 3 | 0.5126121 | 13.94889 | 112505.358 | 88.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2185700 | 5.94759 | 47970.577 | 96.06 | | ^3A2 | 2 | 0.2214429 | 6.02577 | 48601.108 | 95.79 | | ^3A2 | 3 | 0.5134906 | 13.97279 | 112698.153 | 95.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2118967702 2 ^1A1 -124.2103593690 3 ^1A1 -124.0897704321 1 ^3A1 -124.2184738066 2 ^3A1 -124.2133279404 3 ^3A1 -124.1884753978 1 ^1B1 -124.2340044463 2 ^1B1 -124.0983732475 3 ^1B1 -124.0620163636 1 ^3B1 -124.3235757342 2 ^3B1 -124.1285175287 3 ^3B1 -124.1113608005 1 ^1B2 -124.2340044463 2 ^1B2 -124.0983732475 3 ^1B2 -124.0620163636 1 ^3B2 -124.3235757342 2 ^3B2 -124.1285175287 3 ^3B2 -124.1113608005 1 ^1A2 -124.2118970290 2 ^1A2 -124.2100646205 3 ^1A2 -123.9192861039 1 ^3A2 -124.2133282052 2 ^3A2 -124.2104552932 3 ^3A2 -123.9184076637 Total SCF energy: -124.0574867635 Total RSTAR energy: -124.4318982363 Total CCSD energy: -124.4312507578 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2562718 | 6.97351 | 56245.162 | 92.11 | | ^1A1 | 2 | 0.2745422 | 7.47067 | 60255.055 | 92.41 | | ^1A1 | 3 | 0.3568022 | 9.70908 | 78309.030 | 91.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2428441 | 6.60812 | 53298.110 | 97.90 | | ^3A1 | 2 | 0.2471398 | 6.72502 | 54240.915 | 98.68 | | ^3A1 | 3 | 0.2520807 | 6.85947 | 55325.323 | 97.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2040874 | 5.55350 | 44791.997 | 93.21 | | ^1B1 | 2 | 0.3379052 | 9.19487 | 74161.624 | 91.15 | | ^1B1 | 3 | 0.3747742 | 10.19813 | 82253.437 | 87.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1167840 | 3.17786 | 25631.133 | 99.30 | | ^3B1 | 2 | 0.3112724 | 8.47015 | 68316.402 | 97.20 | | ^3B1 | 3 | 0.3250436 | 8.84489 | 71338.823 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2040874 | 5.55350 | 44791.997 | 93.21 | | ^1B2 | 2 | 0.3379052 | 9.19487 | 74161.624 | 91.15 | | ^1B2 | 3 | 0.3747742 | 10.19813 | 82253.437 | 87.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1167840 | 3.17786 | 25631.133 | 99.30 | | ^3B2 | 2 | 0.3112724 | 8.47015 | 68316.402 | 97.20 | | ^3B2 | 3 | 0.3250436 | 8.84489 | 71338.823 | 97.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2562707 | 6.97348 | 56244.909 | 91.25 | | ^1A2 | 2 | 0.2583303 | 7.02952 | 56696.939 | 92.29 | | ^1A2 | 3 | 0.4182147 | 11.38020 | 91787.523 | 8.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2520783 | 6.85940 | 55324.796 | 97.23 | | ^3A2 | 2 | 0.2559607 | 6.96505 | 56176.881 | 96.87 | | ^3A2 | 3 | 0.3933611 | 10.70390 | 86332.771 | 4.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1749789415 2 ^1A1 -124.1567085238 3 ^1A1 -124.0744485591 1 ^3A1 -124.1884066967 2 ^3A1 -124.1841109612 3 ^3A1 -124.1791700362 1 ^1B1 -124.2271634004 2 ^1B1 -124.0933455347 3 ^1B1 -124.0564765200 1 ^3B1 -124.3144667221 2 ^3B1 -124.1199783221 3 ^3B1 -124.1062071625 1 ^1B2 -124.2271634004 2 ^1B2 -124.0933455347 3 ^1B2 -124.0564765200 1 ^3B2 -124.3144667221 2 ^3B2 -124.1199783221 3 ^3B2 -124.1062071625 1 ^1A2 -124.1749800935 2 ^1A2 -124.1729204956 3 ^1A2 -124.0130360279 1 ^3A2 -124.1791724380 2 ^3A2 -124.1752900504 3 ^3A2 -124.0378897053 Total SCF energy: -124.0574867635 Total RSTAR energy: -124.4312507578 Total CC3 energy: -124.4492244110 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2339637 | 6.36648 | 51349.095 | 84.72 | | ^1A1 | 2 | 0.2417413 | 6.57812 | 53056.092 | 81.31 | | ^1A1 | 3 | 0.3467032 | 9.43427 | 76092.563 | 87.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2273748 | 6.18718 | 49903.008 | 93.96 | | ^3A1 | 2 | 0.2328768 | 6.33690 | 51110.538 | 93.62 | | ^3A1 | 3 | 0.2439002 | 6.63686 | 53529.914 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2007575 | 5.46289 | 44061.176 | 90.55 | | ^1B1 | 2 | 0.3271375 | 8.90186 | 71798.378 | 81.33 | | ^1B1 | 3 | 0.3528840 | 9.60246 | 77449.092 | 73.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1187046 | 3.23012 | 26052.646 | 98.96 | | ^3B1 | 2 | 0.2969796 | 8.08123 | 65179.489 | 92.18 | | ^3B1 | 3 | 0.3174500 | 8.63825 | 69672.228 | 94.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2007575 | 5.46289 | 44061.176 | 90.55 | | ^1B2 | 2 | 0.3271375 | 8.90186 | 71798.378 | 81.33 | | ^1B2 | 3 | 0.3528840 | 9.60246 | 77449.092 | 73.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1187046 | 3.23012 | 26052.646 | 98.96 | | ^3B2 | 2 | 0.2969796 | 8.08123 | 65179.489 | 92.18 | | ^3B2 | 3 | 0.3174500 | 8.63825 | 69672.228 | 94.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2339661 | 6.36654 | 51349.632 | 82.20 | | ^1A2 | 2 | 0.2366078 | 6.43842 | 51929.401 | 83.19 | | ^1A2 | 3 | 0.3669853 | 9.98618 | 80543.972 | 5.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2328827 | 6.33706 | 51111.834 | 93.62 | | ^3A2 | 2 | 0.2348871 | 6.39160 | 51551.765 | 93.06 | | ^3A2 | 3 | 0.3247759 | 8.83760 | 71280.075 | 4.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2152607166 2 ^1A1 -124.2074830677 3 ^1A1 -124.1025211812 1 ^3A1 -124.2218495749 2 ^3A1 -124.2163476609 3 ^3A1 -124.2053241762 1 ^1B1 -124.2484669180 2 ^1B1 -124.1220869293 3 ^1B1 -124.0963403808 1 ^3B1 -124.3305198222 2 ^3B1 -124.1522448048 3 ^3B1 -124.1317743816 1 ^1B2 -124.2484669180 2 ^1B2 -124.1220869293 3 ^1B2 -124.0963403808 1 ^3B2 -124.3305198222 2 ^3B2 -124.1522448048 3 ^3B2 -124.1317743816 1 ^1A2 -124.2152582710 2 ^1A2 -124.2126166479 3 ^1A2 -124.0822390700 1 ^3A2 -124.2163417564 2 ^3A2 -124.2143372854 3 ^3A2 -124.1244484890 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 33201.388 3363.680 Date and time (Linux) : Wed Oct 9 16:47:30 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 13 minutes 23 seconds Total wall time used in DALTON: 56 minutes 4 seconds Date and time (Linux) : Wed Oct 9 16:47:30 2019 Host name : nazare062.cluster