************************************************************************ *************** 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 17:49:00 2019 Host name : nazare040.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.300 ******************************************************************* *********** 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 0.84382991 Isotope 1 5 : 0.00000000 0.00000000 -1.45617009 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4561700914 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.325287 0.000000 1.000000 0.000000 IC 10.325287 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48945.76 MHz ( 1.632655 cm-1) @ Nuclear repulsion energy : 19.565217391304 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 0.31361872 0.79713923 2.65897025 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.385064 -7.707069 -1.740876 -0.798485 -0.388773 -0.164834 Huckel EWMO eigenvalues for symmetry : 2 -0.773900 -0.266000 Huckel EWMO eigenvalues for symmetry : 3 -0.773900 -0.266000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:49:00 2019 Host name : nazare040.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.955328677 1.89D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996803 @ MULPOP B 0.44; F -0.44; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.142198562 3.95D-01 -1.87D-01 5 1 1 0 Virial theorem: -V/T = 1.999262 @ MULPOP B 0.09; F -0.09; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.154152412 1.06D-01 -1.20D-02 5 1 1 0 Virial theorem: -V/T = 1.999309 @ MULPOP B 0.08; F -0.08; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.155426869 3.13D-02 -1.27D-03 5 1 1 0 Virial theorem: -V/T = 1.999969 @ MULPOP B 0.07; F -0.07; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.155509620 1.73D-02 -8.28D-05 5 1 1 0 Virial theorem: -V/T = 1.999521 @ MULPOP B 0.08; F -0.08; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.155524481 2.19D-03 -1.49D-05 5 1 1 0 Virial theorem: -V/T = 1.999712 @ MULPOP B 0.07; F -0.07; ----------------------------------------------------------------------------- @ 7 -124.155524984 2.49D-04 -5.03D-07 5 1 1 0 Virial theorem: -V/T = 1.999717 @ MULPOP B 0.07; F -0.07; ----------------------------------------------------------------------------- @ 8 -124.155524993 4.32D-05 -9.60D-09 5 1 1 0 Virial theorem: -V/T = 1.999716 @ MULPOP B 0.07; F -0.07; ----------------------------------------------------------------------------- @ 9 -124.155524994 5.25D-06 -3.24D-10 5 1 1 0 Virial theorem: -V/T = 1.999717 @ MULPOP B 0.07; F -0.07; ----------------------------------------------------------------------------- @ 10 -124.155524994 8.78D-07 -5.26D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.155524993528 8.78D-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 -26.39008826 -7.69697889 -1.72507312 -0.87389962 -0.39860318 0.16811526 0.22496856 0.52792178 0.54015557 0.75557354 0.82145741 1.01552549 1.17901906 1.76011364 1.89371284 2.03619613 2.06329822 2.40503349 2.58758665 3.11833695 3.28376228 3.62281561 4.70912964 6.05289974 7.22931226 2 B1 -0.76290902 0.09630310 0.31546215 0.66881204 0.97790790 1.18860588 1.91053507 1.94264587 2.19616460 2.45596795 3.28456707 4.34120245 7.30104993 7.55166330 9.06993343 9.56267441 3 B2 -0.76290902 0.09630310 0.31546215 0.66881204 0.97790790 1.18860588 1.91053507 1.94264587 2.19616460 2.45596795 3.28456707 4.34120245 7.30104993 7.55166330 9.06993343 9.56267441 4 A2 0.54015557 1.76011364 2.03619613 2.58758665 7.41710404 8.89897157 E(LUMO) : 0.09630310 au (symmetry 2) - E(HOMO) : -0.39860318 au (symmetry 1) ------------------------------------------ gap : 0.49490628 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.381 0.076 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.155524993528 @ Nuclear repulsion: 19.565217391304 @ Electronic energy: -143.720742384833 @ Final gradient norm: 0.000000878319 Date and time (Linux) : Wed Oct 9 17:49:00 2019 Host name : nazare040.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 0.0011 0.9987 -0.0283 0.0254 0.0030 0.0024 0.0383 2 B :s 0.0041 -0.0007 0.1963 -0.3918 0.7736 -0.0612 -0.2284 3 B :s -0.0000 0.0040 -0.0047 -0.0071 -0.0216 -0.6082 -0.8768 4 B :s -0.0020 -0.0047 -0.0604 0.1578 0.2125 2.9136 3.6232 5 B :pz -0.0005 0.0159 0.2487 -0.4116 -0.5675 0.3902 0.0017 6 B :pz 0.0040 -0.0089 -0.0777 0.1227 0.0546 -0.5458 0.8541 7 B :pz 0.0004 -0.0053 -0.0852 0.1625 0.1092 0.9654 -0.9702 8 B :dxx -0.0001 -0.0004 -0.0099 0.0111 0.0065 -0.0767 -0.1331 9 B :dyy -0.0001 -0.0004 -0.0099 0.0111 0.0065 -0.0767 -0.1331 10 B :dzz 0.0001 0.0023 0.0165 -0.0214 -0.0159 -0.0985 -0.0768 11 B :dxx 0.0001 0.0012 -0.0100 0.0073 -0.0035 -0.4606 -0.6855 12 B :dyy 0.0001 0.0012 -0.0100 0.0073 -0.0035 -0.4606 -0.6855 13 B :dzz 0.0010 0.0018 0.0053 -0.0107 -0.0278 -0.4294 -0.6595 14 B :fxxz -0.0002 -0.0002 -0.0015 -0.0001 0.0016 0.0435 -0.0596 15 B :fyyz -0.0002 -0.0002 -0.0015 -0.0001 0.0016 0.0435 -0.0596 16 B :fzzz -0.0001 0.0007 0.0053 -0.0064 -0.0012 0.0428 -0.0414 17 F :s 0.9946 0.0004 -0.0062 0.0014 -0.0044 -0.0206 0.0036 18 F :s -0.0183 0.0046 0.9245 0.2422 -0.1120 -0.2749 0.0843 19 F :s 0.0071 -0.0016 0.0032 -0.0020 -0.0001 0.0902 -0.0375 20 F :s -0.0047 -0.0024 -0.0978 0.1804 -0.0022 -0.7598 0.1420 21 F :pz -0.0022 -0.0051 -0.1190 0.8779 0.1942 -0.0492 -0.1215 22 F :pz 0.0010 0.0082 0.0022 -0.0158 -0.0034 0.0692 0.1099 23 F :pz 0.0024 0.0018 0.0392 -0.0801 -0.0052 -0.0756 0.0922 24 F :dxx 0.0014 -0.0003 0.0002 0.0019 0.0007 0.0100 -0.0043 25 F :dyy 0.0014 -0.0003 0.0002 0.0019 0.0007 0.0100 -0.0043 27 F :dxx 0.0030 -0.0007 0.0029 0.0005 0.0014 0.0678 -0.0240 28 F :dyy 0.0030 -0.0007 0.0029 0.0005 0.0014 0.0678 -0.0240 29 F :dzz 0.0029 -0.0015 0.0113 -0.0161 -0.0012 0.0753 -0.0446 Orbital 8 9 10 11 12 13 14 1 B :s -0.1563 -0.0000 0.0826 0.4574 -0.1013 0.0601 0.0000 2 B :s -0.5817 0.0000 0.8653 2.5765 -0.7719 0.5417 0.0000 3 B :s 0.3268 0.0000 -1.8369 -0.2825 0.6973 0.0379 0.0000 4 B :s -1.0686 -0.0000 3.9847 -0.1367 -1.3823 0.3026 -0.0000 5 B :pz 0.0006 -0.0000 -0.0784 0.6249 1.9491 2.8146 -0.0000 6 B :pz 1.0142 0.0000 -3.0069 0.5366 -3.8584 -3.2696 0.0000 7 B :pz -0.8203 0.0000 0.2557 -0.8554 -0.4687 -0.0553 0.0000 8 B :dxx 0.0525 0.0249 -0.2507 -0.0227 0.0550 0.0554 -0.1165 9 B :dyy 0.0525 -0.0249 -0.2507 -0.0227 0.0550 0.0554 0.1165 10 B :dzz 0.0272 -0.0000 -0.3336 -0.0596 0.0513 -0.1815 0.0000 11 B :dxx 0.5470 -0.5111 -1.0836 -0.4758 0.6951 -0.1731 0.1147 12 B :dyy 0.5470 0.5111 -1.0836 -0.4758 0.6951 -0.1731 -0.1147 13 B :dzz -0.3596 0.0000 -2.3215 -0.3971 -0.2072 0.4217 0.0000 14 B :fxxz -0.0680 -0.0137 0.1177 0.0142 0.3022 0.2765 -0.3857 15 B :fyyz -0.0680 0.0137 0.1177 0.0142 0.3022 0.2765 0.3857 16 B :fzzz -0.1292 -0.0000 0.0327 -0.0074 0.2260 0.2243 -0.0000 17 F :s -0.0090 -0.0000 -0.0630 0.0192 0.0261 -0.0061 0.0000 18 F :s -0.1287 -0.0000 0.0763 -0.2785 0.1870 0.0064 0.0000 19 F :s -0.0609 0.0000 0.0496 -0.3122 0.2064 0.5063 0.0000 20 F :s 1.2529 -0.0000 3.2914 0.9391 0.1193 -3.0892 -0.0000 21 F :pz 0.3632 0.0000 0.0620 0.1909 -0.0397 0.5933 -0.0000 22 F :pz -0.0152 -0.0000 -0.0784 -0.4345 -1.2136 0.1542 -0.0000 23 F :pz -0.2134 -0.0000 -1.4073 1.1601 1.2807 -0.4443 0.0000 24 F :dxx -0.0048 -0.0030 0.0120 -0.0361 0.0119 0.0447 -0.0026 25 F :dyy -0.0048 0.0030 0.0120 -0.0361 0.0119 0.0447 0.0026 26 F :dzz -0.0034 0.0000 0.0067 -0.0205 0.0192 0.0421 -0.0000 27 F :dxx -0.0471 -0.0095 -0.0050 -0.2299 0.1395 0.3261 -0.1959 28 F :dyy -0.0471 0.0095 -0.0050 -0.2299 0.1395 0.3261 0.1959 29 F :dzz -0.0528 0.0000 0.1066 -0.2084 0.2388 0.5330 0.0000 30 F :fxxz -0.0054 0.0004 0.0085 0.0291 0.0856 0.0020 0.0002 31 F :fyyz -0.0054 -0.0004 0.0085 0.0291 0.0856 0.0020 -0.0002 32 F :fzzz 0.0013 0.0000 -0.0044 0.0305 0.0728 -0.0163 -0.0000 Orbital 15 1 B :s 0.1926 2 B :s 0.2633 3 B :s -3.2978 4 B :s 2.8868 5 B :pz 2.6361 6 B :pz -8.3793 7 B :pz -0.8371 8 B :dxx -0.4046 9 B :dyy -0.4046 10 B :dzz -0.7004 11 B :dxx -1.0314 12 B :dyy -1.0314 13 B :dzz -2.6784 14 B :fxxz 0.1891 15 B :fyyz 0.1891 16 B :fzzz 0.1483 17 F :s -0.3953 18 F :s -1.6586 19 F :s -0.9652 20 F :s 12.8247 21 F :pz 0.1702 22 F :pz -0.3049 23 F :pz -3.4692 24 F :dxx -0.0429 25 F :dyy -0.0429 26 F :dzz -0.0667 27 F :dxx -0.7932 28 F :dyy -0.7932 29 F :dzz -0.6719 30 F :fxxz 0.0362 31 F :fyyz 0.0362 32 F :fzzz 0.0115 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2624 -0.6909 -0.2911 0.1135 -0.6225 4.6321 0.0000 2 B :px 0.0742 0.3945 -1.8235 0.3075 0.5684 -7.2249 -0.0000 3 B :px 0.0675 -0.6656 1.3043 0.0410 -0.3703 -0.7302 0.0000 4 B :dxz -0.0359 0.0059 -0.0213 -0.0564 -0.1144 0.0109 0.0000 5 B :dxz -0.0222 -0.0043 0.0762 1.3625 -0.7558 -0.3748 -0.0000 6 B :fxxx -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 -0.2041 7 B :fxyy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 0.6122 8 B :fxzz -0.0136 -0.0285 0.1226 0.0301 -0.1698 0.4855 0.0000 9 F :px -0.9187 0.3158 0.1325 -0.2955 -0.2089 -0.0584 -0.0000 10 F :px -0.0100 -0.0593 0.0018 -0.1654 -1.2171 -0.2613 0.0000 11 F :px 0.0100 0.1543 0.0629 -0.5080 2.1743 0.7658 0.0000 12 F :dxz 0.0049 0.0025 0.0059 -0.0120 0.0198 0.0040 0.0000 13 F :dxz 0.0195 0.0047 0.0273 0.0291 -0.0103 -0.0336 0.0000 14 F :fxxx 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 -0.0014 15 F :fxyy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 0.0043 16 F :fxzz -0.0022 0.0048 -0.0013 0.0111 0.0863 0.0216 -0.0000 Orbital 8 9 10 11 1 B :px 0.3428 -0.4343 -0.3103 -0.2899 2 B :px -0.2930 0.4848 5.5898 0.0969 3 B :px 0.0026 0.2317 -0.6057 -0.0959 4 B :dxz -0.9315 -0.3645 -0.0162 -0.7929 5 B :dxz 0.7756 0.6889 0.1968 -0.5462 6 B :fxxx 0.0696 -0.1509 -0.8718 0.0130 7 B :fxyy 0.0696 -0.1509 -0.8718 0.0130 8 B :fxzz -0.0172 0.7616 -0.7389 -0.6802 9 F :px 0.3415 0.0386 0.0718 1.0669 10 F :px 0.1013 -0.6387 0.0171 -1.3665 11 F :px -0.7152 -0.5776 -0.3525 1.0239 12 F :dxz 0.0151 -0.0298 0.0018 0.0056 13 F :dxz 0.3784 0.0099 0.0567 -1.3614 14 F :fxxx -0.0026 0.0421 0.0019 0.1091 15 F :fxyy -0.0026 0.0421 0.0019 0.1091 16 F :fxzz 0.0013 0.0150 0.0046 0.1107 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2624 -0.6909 -0.2911 0.1135 -0.6225 4.6321 0.0000 2 B :py 0.0742 0.3945 -1.8235 0.3075 0.5684 -7.2249 -0.0000 3 B :py 0.0675 -0.6656 1.3043 0.0410 -0.3703 -0.7302 0.0000 4 B :dyz -0.0359 0.0059 -0.0213 -0.0564 -0.1144 0.0109 0.0000 5 B :dyz -0.0222 -0.0043 0.0762 1.3625 -0.7558 -0.3748 -0.0000 6 B :fxxy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 0.6122 7 B :fyyy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 -0.2041 8 B :fyzz -0.0136 -0.0285 0.1226 0.0301 -0.1698 0.4855 0.0000 9 F :py -0.9187 0.3158 0.1325 -0.2955 -0.2089 -0.0584 -0.0000 10 F :py -0.0100 -0.0593 0.0018 -0.1654 -1.2171 -0.2613 0.0000 11 F :py 0.0100 0.1543 0.0629 -0.5080 2.1743 0.7658 0.0000 12 F :dyz 0.0049 0.0025 0.0059 -0.0120 0.0198 0.0040 0.0000 13 F :dyz 0.0195 0.0047 0.0273 0.0291 -0.0103 -0.0336 0.0000 14 F :fxxy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 0.0043 15 F :fyyy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 -0.0014 16 F :fyzz -0.0022 0.0048 -0.0013 0.0111 0.0863 0.0216 -0.0000 Orbital 8 9 10 11 1 B :py 0.3428 -0.4343 -0.3103 -0.2899 2 B :py -0.2930 0.4848 5.5898 0.0969 3 B :py 0.0026 0.2317 -0.6057 -0.0959 4 B :dyz -0.9315 -0.3645 -0.0162 -0.7929 5 B :dyz 0.7756 0.6889 0.1968 -0.5462 6 B :fxxy 0.0696 -0.1509 -0.8718 0.0130 7 B :fyyy 0.0696 -0.1509 -0.8718 0.0130 8 B :fyzz -0.0172 0.7616 -0.7389 -0.6802 9 F :py 0.3415 0.0386 0.0718 1.0669 10 F :py 0.1013 -0.6387 0.0171 -1.3665 11 F :py -0.7152 -0.5776 -0.3525 1.0239 12 F :dyz 0.0151 -0.0298 0.0018 0.0056 13 F :dyz 0.3784 0.0099 0.0567 -1.3614 14 F :fxxy -0.0026 0.0421 0.0019 0.1091 15 F :fyyy -0.0026 0.0421 0.0019 0.1091 16 F :fyzz 0.0013 0.0150 0.0046 0.1107 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0497 -0.2330 1.1625 -0.1677 0.0981 0.0346 2 B :dxy -1.0221 0.2295 -0.5972 -0.1015 -0.0105 0.0666 3 B :fxyz -0.0273 -0.7714 -0.2387 -0.6992 0.1664 0.1452 4 F :dxy -0.0061 -0.0052 -0.0018 -0.0069 -0.1114 1.1661 5 F :dxy -0.0189 -0.3918 0.0182 1.0155 -0.0167 -0.6559 6 F :fxyz 0.0009 0.0004 -0.0124 0.0063 1.0096 0.1216 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:49:00 2019 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3901 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6970 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.4783591460592476 Iter. 1: Coupled cluster CC2 energy : -124.4781474597171496 Iter. 2: Coupled cluster CC2 energy : -124.4820234393640845 Iter. 3: Coupled cluster CC2 energy : -124.4832805223333168 Iter. 4: Coupled cluster CC2 energy : -124.4831799108733463 Iter. 5: Coupled cluster CC2 energy : -124.4831794292254017 Iter. 6: Coupled cluster CC2 energy : -124.4831883915625781 Iter. 7: Coupled cluster CC2 energy : -124.4831889118782016 Iter. 8: Coupled cluster CC2 energy : -124.4831887525020164 Iter. 9: Coupled cluster CC2 energy : -124.4831887642237547 Iter. 10: Coupled cluster CC2 energy : -124.4831887877595449 Iter. 11: Coupled cluster CC2 energy : -124.4831887903504821 CC2 energy converged to within 0.10D-07 is -124.483188790350 Final 2-norm of the CC vector function: 1.97747391D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1555249935 Total MP2 energy: -124.4783591461 Total CC2 energy: -124.4831887904 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3508065626 9.5459321592 2 0.4117372499 11.2039404998 3 0.4695031384 12.7758302868 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.132382227716377 @@ 1 2 -124.071451540477653 @@ 1 3 -124.013685651950283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2952 % Double Excitation Contribution : 2.7048 % ||T1||/||T2|| : 5.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.952770 | | 1 1 | 2 3 | 56 | | -0.204274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068280 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.056957 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.036675 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.043129 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.034564 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.034564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5356 % Double Excitation Contribution : 2.4644 % ||T1||/||T2|| : 6.2911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.207048 | | 1 1 | 2 3 | 56 | | 0.954459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.042189 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.077997 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.052892 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.052893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7885 % Double Excitation Contribution : 5.2115 % ||T1||/||T2|| : 4.2648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.643721 | | 2 2 | 2 1 | 83 | | 0.234184 | | 3 3 | 1 1 | 97 | | -0.643722 | | 3 3 | 2 1 | 98 | | -0.234192 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.070473 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.055338 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.070472 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.055340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194719 Printed all double excitations greater than 0.045657 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3118028967 8.4845884200 2 0.3583668271 9.7516574213 3 0.4411639345 12.0046813201 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.171385893647653 @@ 1 2 -124.124821963213407 @@ 1 3 -124.042024855891853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4308 % Double Excitation Contribution (+/-): 0.1395 % / 0.4297 % ||T1||/||T2|| : 13.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.955673 | | 1 1 | 3 3 | 57 | | 0.264773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.027039 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.025468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6619 % Double Excitation Contribution (+/-): 0.0605 % / 0.2776 % ||T1||/||T2|| : 17.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.983102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.021754 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.013085 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.016635 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.012054 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.012053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199662 Printed all double excitations greater than 0.011629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3546 % Double Excitation Contribution (+/-): 0.7950 % / 0.8504 % ||T1||/||T2|| : 7.7315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.644672 | | 2 2 | 2 1 | 83 | | 0.246186 | | 3 3 | 1 1 | 97 | | 0.644732 | | 3 3 | 2 1 | 98 | | 0.246191 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025654 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2457384332 6.6868829215 2 0.4340403159 11.8108377997 3 0.5726176436 15.5817187048 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.237450357130299 @@ 2 2 -124.049148474407843 @@ 2 3 -123.910571146771915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1892 % Double Excitation Contribution : 2.8108 % ||T1||/||T2|| : 5.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.945983 | | 2 1 | 2 3 | 32 | | 0.244844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.054656 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.062647 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045482 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.037418 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8678 % Double Excitation Contribution : 3.1322 % ||T1||/||T2|| : 5.5612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.252838 | | 2 1 | 2 3 | 32 | | 0.940275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061545 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.107383 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.038932 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.044135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9068 % Double Excitation Contribution : 6.0932 % ||T1||/||T2|| : 3.9258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.233655 | | 2 1 | 1 2 | 16 | | -0.880653 | | 2 1 | 2 2 | 17 | | -0.294354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.089065 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.055141 | | 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | -0.052138 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193811 Printed all double excitations greater than 0.049369 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1344138020 3.6575856094 2 0.4148895703 11.2897195018 3 0.5491760664 14.9438409405 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.348774988348410 @@ 2 2 -124.068299220063068 @@ 2 3 -123.934012723994812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7046 % Double Excitation Contribution (+/-): 0.0634 % / 0.2321 % ||T1||/||T2|| : 18.3714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.904047 | | 2 1 | 2 3 | 32 | | 0.417535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.013828 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.014684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199704 Printed all double excitations greater than 0.010870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4783 % Double Excitation Contribution (+/-): 0.0905 % / 0.4312 % ||T1||/||T2|| : 13.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.413443 | | 2 1 | 2 3 | 32 | | 0.900054 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016485 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.024393 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.025166 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.018860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9538 % Double Excitation Contribution (+/-): 0.6458 % / 1.4004 % ||T1||/||T2|| : 6.9189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.909496 | | 2 1 | 2 2 | 17 | | -0.364270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.038845 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036335 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028609 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2457384332 6.6868829215 2 0.4340403159 11.8108377997 3 0.5726176436 15.5817187048 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.237450357130299 @@ 3 2 -124.049148474407858 @@ 3 3 -123.910571146771915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1892 % Double Excitation Contribution : 2.8108 % ||T1||/||T2|| : 5.8802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.945983 | | 3 1 | 2 3 | 32 | | 0.244844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.054656 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.062647 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045482 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.037418 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8678 % Double Excitation Contribution : 3.1322 % ||T1||/||T2|| : 5.5612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.252838 | | 3 1 | 2 3 | 32 | | 0.940275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061545 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.107383 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.038932 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.044135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9068 % Double Excitation Contribution : 6.0932 % ||T1||/||T2|| : 3.9258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.233655 | | 3 1 | 1 2 | 16 | | -0.880653 | | 3 1 | 2 2 | 17 | | -0.294354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079955 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.089065 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.055141 | | 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | -0.052138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193811 Printed all double excitations greater than 0.049369 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1344138020 3.6575856094 2 0.4148895703 11.2897195018 3 0.5491760664 14.9438409405 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.348774988348424 @@ 3 2 -124.068299220063068 @@ 3 3 -123.934012723994812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7046 % Double Excitation Contribution (+/-): 0.0634 % / 0.2321 % ||T1||/||T2|| : 18.3714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.904047 | | 3 1 | 2 3 | 32 | | 0.417535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.013828 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.014684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199704 Printed all double excitations greater than 0.010870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4783 % Double Excitation Contribution (+/-): 0.0905 % / 0.4312 % ||T1||/||T2|| : 13.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.413443 | | 3 1 | 2 3 | 32 | | 0.900054 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016485 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.024393 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.025166 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.018860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9538 % Double Excitation Contribution (+/-): 0.6458 % / 1.4004 % ||T1||/||T2|| : 6.9189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.909496 | | 3 1 | 2 2 | 17 | | -0.364270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040612 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.038845 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028609 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4689018614 12.7594687061 2 0.4695026843 12.7758179298 3 0.6267969689 17.0560131418 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.014286928995915 @@ 4 2 -124.013686106060263 @@ 4 3 -123.856391821472471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2890 % Double Excitation Contribution : 5.7110 % ||T1||/||T2|| : 4.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.641369 | | 2 3 | 2 1 | 35 | | -0.234126 | | 3 2 | 1 1 | 19 | | 0.641369 | | 3 2 | 2 1 | 20 | | 0.234126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.064119 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.064119 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.064119 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.064119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194205 Printed all double excitations greater than 0.047795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7094 % Double Excitation Contribution : 6.2906 % ||T1||/||T2|| : 3.8596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.640049 | | 2 3 | 2 1 | 35 | | 0.232845 | | 3 2 | 1 1 | 19 | | 0.640049 | | 3 2 | 2 1 | 20 | | 0.232845 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073438 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.066698 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.073438 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.066698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193607 Printed all double excitations greater than 0.050162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4577 % Double Excitation Contribution : 6.5423 % ||T1||/||T2|| : 3.7796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.964648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.193360 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.058772 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.058772 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.060056 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.066424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.193347 Printed all double excitations greater than 0.051156 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4556962950 12.4001269653 2 0.4681227730 12.7382686337 3 0.6122226595 16.6594260107 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.027492495386355 @@ 4 2 -124.015066017344552 @@ 4 3 -123.870966130813642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2001 % Double Excitation Contribution (+/-): 0.4862 % / 1.3137 % ||T1||/||T2|| : 7.3863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.648927 | | 2 3 | 2 1 | 35 | | 0.241681 | | 3 2 | 1 1 | 19 | | 0.648927 | | 3 2 | 2 1 | 20 | | 0.241681 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.030691 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.027289 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.030691 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.027289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9613 % Double Excitation Contribution (+/-): 0.5165 % / 1.5221 % ||T1||/||T2|| : 6.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.654104 | | 2 3 | 2 1 | 35 | | 0.237498 | | 3 2 | 1 1 | 19 | | -0.654104 | | 3 2 | 2 1 | 20 | | -0.237498 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.036113 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029223 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036113 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.029223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197951 Printed all double excitations greater than 0.028557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5840 % Double Excitation Contribution (+/-): 0.0667 % / 0.3493 % ||T1||/||T2|| : 15.4715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.993014 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.021198 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.020135 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.019722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012900 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4831887903504821 Iter. 1: Coupled cluster CCSD energy : -124.4814737403788172 Iter. 2: Coupled cluster CCSD energy : -124.4896394847010015 Iter. 3: Coupled cluster CCSD energy : -124.4908403851443381 Iter. 4: Coupled cluster CCSD energy : -124.4904566238425900 Iter. 5: Coupled cluster CCSD energy : -124.4905091884991037 Iter. 6: Coupled cluster CCSD energy : -124.4904854495775766 Iter. 7: Coupled cluster CCSD energy : -124.4904847000148607 Iter. 8: Coupled cluster CCSD energy : -124.4904847061198581 CCSD energy converged to within 0.10D-07 is -124.490484706120 Final 2-norm of the CC vector function: 2.15328970D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1555249935 Total RSTAR energy: -124.4831887904 Total CCSD energy: -124.4904847061 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3533607015 9.6154338137 2 0.4066311244 11.0649957575 3 0.4384487589 11.9307976344 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.137124004600437 @@ 1 2 -124.083853581728391 @@ 1 3 -124.052035947234074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3757 % Double Excitation Contribution : 4.6243 % ||T1||/||T2|| : 4.5415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.944713 | | 1 1 | 2 3 | 56 | | -0.201593 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.085795 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.068895 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.077137 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.055202 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047574 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7382 % Double Excitation Contribution : 8.2618 % ||T1||/||T2|| : 3.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.203292 | | 1 1 | 2 3 | 56 | | 0.921930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063407 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.103693 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.137022 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.137022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191560 Printed all double excitations greater than 0.057487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9923 % Double Excitation Contribution : 57.0077 % ||T1||/||T2|| : 0.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.320176 | | 2 2 | 1 1 | 82 | | 0.373521 | | 2 2 | 2 1 | 83 | | 0.143911 | | 3 3 | 1 1 | 97 | | -0.373521 | | 3 3 | 2 1 | 98 | | -0.143911 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.374479 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.350058 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.374479 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.350058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.131137 Printed all double excitations greater than 0.151007 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3170341787 8.6269388441 2 0.3647712870 9.9259316399 3 0.4439232028 12.0797648314 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.173450527426155 @@ 1 2 -124.125713419097053 @@ 1 3 -124.046561503307927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0237 % Double Excitation Contribution (+/-): 0.1638 % / 0.8125 % ||T1||/||T2|| : 10.0709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.955976 | | 1 1 | 3 3 | 57 | | 0.259381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.035009 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038033 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.021236 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.021236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2959 % Double Excitation Contribution (+/-): 0.0611 % / 0.6430 % ||T1||/||T2|| : 11.8756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032808 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026172 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022270 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.027315 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.027315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2267 % Double Excitation Contribution (+/-): 0.6968 % / 1.0765 % ||T1||/||T2|| : 7.4426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.640166 | | 2 2 | 2 1 | 83 | | 0.252018 | | 3 3 | 1 1 | 97 | | 0.640207 | | 3 3 | 2 1 | 98 | | 0.252034 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.038282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026633 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2457116175 6.6861532294 2 0.4307810533 11.7221487505 3 0.5807478030 15.8029515973 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.244773088593149 @@ 2 2 -124.059703652862865 @@ 2 3 -123.909736903090931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8452 % Double Excitation Contribution : 5.1548 % ||T1||/||T2|| : 4.2895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.933229 | | 2 1 | 2 3 | 32 | | 0.247321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086296 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103271 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062040 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.049705 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194777 Printed all double excitations greater than 0.045408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3787 % Double Excitation Contribution : 8.6213 % ||T1||/||T2|| : 3.2556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.243235 | | 2 1 | 2 3 | 32 | | 0.912522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077864 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.216526 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.063266 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.073269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191184 Printed all double excitations greater than 0.058724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7397 % Double Excitation Contribution : 12.2603 % ||T1||/||T2|| : 2.6751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.438621 | | 2 1 | 1 2 | 16 | | -0.767430 | | 2 1 | 2 2 | 17 | | -0.272211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.187507 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.080217 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.129710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.187339 Printed all double excitations greater than 0.070029 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1403902964 3.8202142940 2 0.4182772465 11.3819028616 3 0.5583827519 15.1943675994 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.350094409746404 @@ 2 2 -124.072207459589805 @@ 2 3 -123.932101954174072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4945 % Double Excitation Contribution (+/-): 0.0671 % / 0.4384 % ||T1||/||T2|| : 14.0291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.903231 | | 2 1 | 2 3 | 32 | | 0.416904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024154 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019691 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9456 % Double Excitation Contribution (+/-): 0.1056 % / 0.9488 % ||T1||/||T2|| : 9.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.410821 | | 2 1 | 2 3 | 32 | | 0.898876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021914 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.027122 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042552 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038615 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.035750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8452 % Double Excitation Contribution (+/-): 0.5166 % / 1.6382 % ||T1||/||T2|| : 6.7385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.901360 | | 2 1 | 2 2 | 17 | | -0.376263 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029358 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2457116175 6.6861532294 2 0.4307810533 11.7221487505 3 0.5807478030 15.8029515973 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.244773088593149 @@ 3 2 -124.059703652862851 @@ 3 3 -123.909736903090931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8452 % Double Excitation Contribution : 5.1548 % ||T1||/||T2|| : 4.2895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.933229 | | 3 1 | 2 3 | 32 | | 0.247321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086296 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103271 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062040 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.049705 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194777 Printed all double excitations greater than 0.045408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3787 % Double Excitation Contribution : 8.6213 % ||T1||/||T2|| : 3.2556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.243235 | | 3 1 | 2 3 | 32 | | 0.912522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077864 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.216526 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.063266 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.073269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191184 Printed all double excitations greater than 0.058724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7397 % Double Excitation Contribution : 12.2603 % ||T1||/||T2|| : 2.6751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.438621 | | 3 1 | 1 2 | 16 | | -0.767430 | | 3 1 | 2 2 | 17 | | -0.272211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.187507 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.080217 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.129710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.187339 Printed all double excitations greater than 0.070029 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1403902964 3.8202142940 2 0.4182772465 11.3819028616 3 0.5583827519 15.1943675994 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.350094409746404 @@ 3 2 -124.072207459589791 @@ 3 3 -123.932101954174072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4945 % Double Excitation Contribution (+/-): 0.0671 % / 0.4384 % ||T1||/||T2|| : 14.0291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.903231 | | 3 1 | 2 3 | 32 | | 0.416904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024154 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019691 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9456 % Double Excitation Contribution (+/-): 0.1056 % / 0.9488 % ||T1||/||T2|| : 9.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.410821 | | 3 1 | 2 3 | 32 | | 0.898876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021914 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.027122 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042552 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038615 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.035750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8452 % Double Excitation Contribution (+/-): 0.5166 % / 1.6382 % ||T1||/||T2|| : 6.7385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.901360 | | 3 1 | 2 2 | 17 | | -0.376263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029358 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4384495376 11.9308188244 2 0.4752932300 12.9333866933 3 0.4915732461 13.3763884666 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.052035168515815 @@ 4 2 -124.015191476142093 @@ 4 3 -123.998911460034407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3734 % Double Excitation Contribution : 66.6266 % ||T1||/||T2|| : 0.7077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.329083 | | 2 3 | 2 1 | 35 | | 0.126815 | | 3 2 | 1 1 | 19 | | 0.329083 | | 3 2 | 2 1 | 20 | | 0.126815 | | 4 1 | 1 3 | 13 | | 0.282102 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.659823 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.308410 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.308410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.115539 Printed all double excitations greater than 0.163250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8712 % Double Excitation Contribution : 6.1288 % ||T1||/||T2|| : 3.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.636237 | | 2 3 | 2 1 | 35 | | -0.240376 | | 3 2 | 1 1 | 19 | | 0.636237 | | 3 2 | 2 1 | 20 | | 0.240376 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.053112 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.053112 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.053112 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.053112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3867 % Double Excitation Contribution : 30.6133 % ||T1||/||T2|| : 1.5055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.525875 | | 2 3 | 2 1 | 35 | | 0.196460 | | 3 2 | 1 1 | 19 | | 0.525875 | | 3 2 | 2 1 | 20 | | 0.196460 | | 4 1 | 1 3 | 13 | | -0.232825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.421932 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.191508 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.191508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.166597 Printed all double excitations greater than 0.110659 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4325122518 11.7692570601 2 0.4604425560 12.5292792992 3 0.4893046963 13.3146580857 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.057972454290095 @@ 4 2 -124.030042150071608 @@ 4 3 -124.001180009860008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1708 % Double Excitation Contribution (+/-): 0.7212 % / 44.1080 % ||T1||/||T2|| : 1.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.487750 | | 2 3 | 2 1 | 35 | | 0.186286 | | 3 2 | 1 1 | 19 | | -0.487750 | | 3 2 | 2 1 | 20 | | -0.186286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.532202 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.255960 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.255960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.148554 Printed all double excitations greater than 0.133909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1050 % Double Excitation Contribution (+/-): 0.4513 % / 1.4437 % ||T1||/||T2|| : 7.1952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.644739 | | 2 3 | 2 1 | 35 | | 0.248308 | | 3 2 | 1 1 | 19 | | 0.644739 | | 3 2 | 2 1 | 20 | | 0.248308 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.008000 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.008000 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006348 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.010572 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.014451 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.007436 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.008238 | | 1 2 3 1 | 8 1 1 1 | 59 1 | (-) 59 | -0.005542 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.005769 | | 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.005904 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.015306 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008461 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.015306 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008461 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005769 | | 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.005904 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006348 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.007436 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.010572 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.014451 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.008238 | | 3 1 1 2 | 1 20 1 1 | 1 65 | (-) 4993 | -0.005542 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.009154 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.012485 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.005650 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.007448 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.010494 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.012732 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.025810 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.011733 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.015932 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.011566 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.014142 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.005614 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011789 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.009352 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006473 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.005675 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.008916 | | 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.006033 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.005650 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.007448 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.010494 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.012732 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.020573 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.010176 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.012923 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012861 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.025810 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.011733 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.015932 | | 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.006525 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.008474 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.006673 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.006821 | | 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.006033 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.017569 | | 3 1 2 1 | 4 17 1 2 | 22 44 | (-) 8170 | 0.005789 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.020573 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.010176 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009625 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.012923 | | 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.006525 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.009782 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.006040 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006057 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005827 | | 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008775 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.019490 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.019545 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.019863 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.014070 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.010666 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008566 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007498 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.007812 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006002 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008252 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.006047 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.005701 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.017569 | | 3 1 2 1 | 4 25 1 3 | 22 79 | (-) 9850 | 0.005789 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.009782 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.006040 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006057 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.006821 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005827 | | 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008775 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.019490 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.019545 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.019863 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.014070 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.010666 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008566 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007498 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.007812 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006002 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008252 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.006047 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.005701 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010638 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012861 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.008474 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.006673 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.009154 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.012485 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.011566 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.014142 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.005614 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011789 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.009352 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006473 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.005675 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.008916 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009625 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.005506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2702 % Double Excitation Contribution (+/-): 0.4608 % / 10.2689 % ||T1||/||T2|| : 2.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.620209 | | 2 3 | 2 1 | 35 | | 0.233099 | | 3 2 | 1 1 | 19 | | -0.620209 | | 3 2 | 2 1 | 20 | | -0.233099 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.240611 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.113141 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.113141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.188966 Printed all double excitations greater than 0.065513 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4904847061198581 Iter. 1: Coupled cluster CC3 energy : -124.5019324385747836 Iter. 2: Coupled cluster CC3 energy : -124.5015706752461995 Iter. 3: Coupled cluster CC3 energy : -124.5020731686439035 Iter. 4: Coupled cluster CC3 energy : -124.5022107949167349 Iter. 5: Coupled cluster CC3 energy : -124.5021947628740122 Iter. 6: Coupled cluster CC3 energy : -124.5021937306833024 Iter. 7: Coupled cluster CC3 energy : -124.5021945739072322 Iter. 8: Coupled cluster CC3 energy : -124.5021942855992165 Iter. 9: Coupled cluster CC3 energy : -124.5021942899355736 CC3 energy converged to within 0.10D-07 is -124.502194289936 Final 2-norm of the CC vector function: 1.13158224D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1555249935 Total RSTAR energy: -124.4904847061 Total CC3 energy: -124.5021942899 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.438449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3467887973 9.4366032028 2 0.4023755842 10.9491966178 3 0.4138979001 11.2627347830 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.155405492645002 @@ 1 2 -124.099818705755467 @@ 1 3 -124.088296389845965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3530 % Double Excitation Contribution : 5.6470 % ||T1||/||T2|| : 4.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.941801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093859 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071293 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078845 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058238 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.049233 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059571 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.049233 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194271 Printed all double excitations greater than 0.047527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9696 % Double Excitation Contribution : 11.0304 % ||T1||/||T2|| : 2.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.912038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.106451 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.077657 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.163584 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.077657 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.163584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.188647 Printed all double excitations greater than 0.066424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.8101 % Double Excitation Contribution : 73.1899 % ||T1||/||T2|| : 0.6052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.316182 | | 2 2 | 1 1 | 82 | | 0.265180 | | 2 2 | 2 1 | 83 | | 0.104467 | | 3 3 | 1 1 | 97 | | -0.265180 | | 3 3 | 2 1 | 98 | | -0.104467 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.432171 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.396129 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.432171 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.396129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.103557 Printed all double excitations greater than 0.171102 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= 0.413898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346898 9.439585 2 0.402437 10.950878 3 0.414133 11.269146 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= 0.414133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346898 9.439563 2 0.402437 10.950866 3 0.414132 11.269097 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.088062589990386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3638 % Double Excitation Contribution : 5.6362 % ||T1||/||T2|| : 4.0918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.941819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093768 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071249 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078838 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058208 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.049119 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059454 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.049119 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9840 % Double Excitation Contribution : 11.0160 % ||T1||/||T2|| : 2.8421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.912035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.106405 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.077561 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.163487 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.077561 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.163487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.188663 Printed all double excitations greater than 0.066381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.8777 % Double Excitation Contribution : 73.1223 % ||T1||/||T2|| : 0.6063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | 0.316479 | | 2 2 | 1 1 | 82 | | 0.265578 | | 2 2 | 2 1 | 83 | | 0.104615 | | 3 3 | 1 1 | 97 | | -0.265578 | | 3 3 | 2 1 | 98 | | -0.104615 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.431904 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.396035 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.431904 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.396035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.103687 Printed all double excitations greater than 0.171023 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= 0.402437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346947 9.440899 2 0.402468 10.951702 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.099726618667759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3675 % Double Excitation Contribution : 5.6325 % ||T1||/||T2|| : 4.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.941818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093740 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071234 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078837 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058199 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.049077 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059413 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.049077 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194286 Printed all double excitations greater than 0.047466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0027 % Double Excitation Contribution : 10.9973 % ||T1||/||T2|| : 2.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.912099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.106390 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.077383 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.163334 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.077383 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.163334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.188682 Printed all double excitations greater than 0.066324 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347181 9.447285 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347181 9.447264 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 -124.155013710024861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3927 % Double Excitation Contribution : 5.6073 % ||T1||/||T2|| : 4.1029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.941912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093575 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071183 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078818 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058155 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.048759 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059112 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.048759 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194312 Printed all double excitations greater than 0.047359 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.443923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3111054904 8.4656110294 2 0.3630583487 9.8793202165 3 0.4421324840 12.0310368927 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.191088799525716 @@ 1 2 -124.139135941256740 @@ 1 3 -124.060061805978151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7756 % Double Excitation Contribution (+/-): 0.2174 % / 1.0070 % ||T1||/||T2|| : 8.9817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.956882 | | 1 1 | 3 3 | 57 | | 0.252504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036711 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039558 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022526 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026518 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022526 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1675 % Double Excitation Contribution (+/-): 0.0808 % / 0.7517 % ||T1||/||T2|| : 10.9141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982240 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034531 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026531 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022982 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.029511 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.029511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3649 % Double Excitation Contribution (+/-): 1.1634 % / 1.4717 % ||T1||/||T2|| : 6.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.636167 | | 2 2 | 2 1 | 83 | | 0.254011 | | 3 3 | 1 1 | 97 | | 0.636199 | | 3 3 | 2 1 | 98 | | 0.254024 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.056789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032466 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= 0.442132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311110 8.465746 2 0.363060 9.879369 3 0.442125 12.030840 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.060069036943744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7756 % Double Excitation Contribution (+/-): 0.2174 % / 1.0070 % ||T1||/||T2|| : 8.9817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.956882 | | 1 1 | 3 3 | 57 | | 0.252504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036710 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039558 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022526 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026518 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022526 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1675 % Double Excitation Contribution (+/-): 0.0808 % / 0.7517 % ||T1||/||T2|| : 10.9140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034531 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026531 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022982 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.029511 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.029511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3649 % Double Excitation Contribution (+/-): 1.1634 % / 1.4717 % ||T1||/||T2|| : 6.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.636167 | | 2 2 | 2 1 | 83 | | 0.254011 | | 3 3 | 1 1 | 97 | | 0.636199 | | 3 3 | 2 1 | 98 | | 0.254024 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.056789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032466 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= 0.363060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311426 8.474339 2 0.363187 9.882823 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= 0.363187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311426 8.474330 2 0.363187 9.882820 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.139007331419080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7842 % Double Excitation Contribution (+/-): 0.2154 % / 1.0004 % ||T1||/||T2|| : 9.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.956876 | | 1 1 | 3 3 | 57 | | 0.252672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036632 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039521 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022345 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026345 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022345 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1712 % Double Excitation Contribution (+/-): 0.0802 % / 0.7486 % ||T1||/||T2|| : 10.9388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034485 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026531 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022961 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.029464 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.029464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018208 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311618 8.479556 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311617 8.479543 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.190576803680699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7895 % Double Excitation Contribution (+/-): 0.2143 % / 0.9962 % ||T1||/||T2|| : 9.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.956845 | | 1 1 | 3 3 | 57 | | 0.252876 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036601 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039501 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022217 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026232 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022217 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022005 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.580748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2429103030 6.6099255839 2 0.4268988260 11.6165079738 3 0.5684592349 15.4685626483 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.259283986919542 @@ 2 2 -124.075295463907167 @@ 2 3 -123.933735055045744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1177 % Double Excitation Contribution : 5.8823 % ||T1||/||T2|| : 4.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.932105 | | 2 1 | 2 3 | 32 | | 0.238089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094982 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108235 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063446 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050751 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7158 % Double Excitation Contribution : 10.2842 % ||T1||/||T2|| : 2.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.231310 | | 2 1 | 2 3 | 32 | | 0.906424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086736 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236873 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065771 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.064610 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.075910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.189437 Printed all double excitations greater than 0.064138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7914 % Double Excitation Contribution : 28.2086 % ||T1||/||T2|| : 1.5953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.325731 | | 2 1 | 1 2 | 16 | | -0.718436 | | 2 1 | 2 2 | 17 | | -0.266647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.320431 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.146877 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.212848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.169460 Printed all double excitations greater than 0.106224 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= 0.568459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242946 6.610885 2 0.426934 11.617453 3 0.568551 15.471046 Converged root to diff. -0.000091 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.933643788510338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1213 % Double Excitation Contribution : 5.8787 % ||T1||/||T2|| : 4.0013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.932109 | | 2 1 | 2 3 | 32 | | 0.238135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094925 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108219 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063442 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050744 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7218 % Double Excitation Contribution : 10.2782 % ||T1||/||T2|| : 2.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.231379 | | 2 1 | 2 3 | 32 | | 0.906439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086663 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236823 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065764 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.064611 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.075902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.189443 Printed all double excitations greater than 0.064119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8862 % Double Excitation Contribution : 28.1138 % ||T1||/||T2|| : 1.5991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.326063 | | 2 1 | 1 2 | 16 | | -0.718895 | | 2 1 | 2 2 | 17 | | -0.266785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.319907 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.146335 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.212548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.169571 Printed all double excitations greater than 0.106045 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= 0.426934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243327 6.621265 2 0.427307 11.627622 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= 0.427307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243326 6.621242 2 0.427306 11.627600 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.074887837220857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1614 % Double Excitation Contribution : 5.8386 % ||T1||/||T2|| : 4.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.932164 | | 2 1 | 2 3 | 32 | | 0.238678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094479 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108034 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063359 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050679 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194074 Printed all double excitations greater than 0.048326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8167 % Double Excitation Contribution : 10.1833 % ||T1||/||T2|| : 2.9698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.232159 | | 2 1 | 2 3 | 32 | | 0.906751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086091 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.235774 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065676 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.064168 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.075802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.189543 Printed all double excitations greater than 0.063823 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243759 6.633031 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243759 6.633008 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.258435737629256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2072 % Double Excitation Contribution : 5.7928 % ||T1||/||T2|| : 4.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.932244 | | 2 1 | 2 3 | 32 | | 0.239230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093960 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.107828 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063271 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050551 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048136 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.558383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1402053514 3.8151816843 2 0.4146599129 11.2834702055 3 0.5499166268 14.9639926142 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.361988938571699 @@ 2 2 -124.087534377068607 @@ 2 3 -123.952277663176602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3922 % Double Excitation Contribution (+/-): 0.0830 % / 0.5248 % ||T1||/||T2|| : 12.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.905621 | | 2 1 | 2 3 | 32 | | 0.410841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027078 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020247 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7139 % Double Excitation Contribution (+/-): 0.1460 % / 1.1401 % ||T1||/||T2|| : 8.7608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.402511 | | 2 1 | 2 3 | 32 | | 0.901605 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.035823 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045770 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039318 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036765 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.022930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8251 % Double Excitation Contribution (+/-): 1.4835 % / 4.6914 % ||T1||/||T2|| : 3.8980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.881881 | | 2 1 | 2 2 | 17 | | -0.373037 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.069670 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.084844 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.100507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049699 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= 0.549917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140217 3.815492 2 0.414675 11.283878 3 0.549971 14.965472 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.952223297722639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3924 % Double Excitation Contribution (+/-): 0.0829 % / 0.5247 % ||T1||/||T2|| : 12.7896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.905613 | | 2 1 | 2 3 | 32 | | 0.410860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027079 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020244 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7139 % Double Excitation Contribution (+/-): 0.1460 % / 1.1401 % ||T1||/||T2|| : 8.7611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.402545 | | 2 1 | 2 3 | 32 | | 0.901590 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.035822 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045771 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039321 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036765 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.022924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8812 % Double Excitation Contribution (+/-): 1.4689 % / 4.6499 % ||T1||/||T2|| : 3.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.882150 | | 2 1 | 2 2 | 17 | | -0.373139 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.068968 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.084193 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.099682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049472 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= 0.414675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140424 3.821119 2 0.415046 11.293977 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= 0.415046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140423 3.821109 2 0.415045 11.293962 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 -124.087148813626484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3972 % Double Excitation Contribution (+/-): 0.0822 % / 0.5207 % ||T1||/||T2|| : 12.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.905471 | | 2 1 | 2 3 | 32 | | 0.411210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026967 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020208 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7283 % Double Excitation Contribution (+/-): 0.1433 % / 1.1284 % ||T1||/||T2|| : 8.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.403172 | | 2 1 | 2 3 | 32 | | 0.901378 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.035300 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045648 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039293 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022554 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140778 3.830777 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140778 3.830769 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 -124.361416106229100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4057 % Double Excitation Contribution (+/-): 0.0809 % / 0.5134 % ||T1||/||T2|| : 12.9326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.905240 | | 2 1 | 2 3 | 32 | | 0.411785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026768 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020150 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015419 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.580748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2429103030 6.6099255839 2 0.4268988260 11.6165079738 3 0.5684592349 15.4685626483 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.259283986919542 @@ 3 2 -124.075295463907153 @@ 3 3 -123.933735055045744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1177 % Double Excitation Contribution : 5.8823 % ||T1||/||T2|| : 4.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.932105 | | 3 1 | 2 3 | 32 | | 0.238089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094982 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108235 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063446 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050751 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7158 % Double Excitation Contribution : 10.2842 % ||T1||/||T2|| : 2.9536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.231310 | | 3 1 | 2 3 | 32 | | 0.906424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086736 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236873 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065771 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.064610 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.075910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.189437 Printed all double excitations greater than 0.064138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7914 % Double Excitation Contribution : 28.2086 % ||T1||/||T2|| : 1.5953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.325731 | | 3 1 | 1 2 | 16 | | -0.718436 | | 3 1 | 2 2 | 17 | | -0.266647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.320431 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.146877 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.212848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.169460 Printed all double excitations greater than 0.106224 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= 0.568459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242946 6.610885 2 0.426934 11.617453 3 0.568551 15.471046 Converged root to diff. -0.000091 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.933643788510324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1213 % Double Excitation Contribution : 5.8787 % ||T1||/||T2|| : 4.0013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.932109 | | 3 1 | 2 3 | 32 | | 0.238135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094925 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108219 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063442 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050744 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7218 % Double Excitation Contribution : 10.2782 % ||T1||/||T2|| : 2.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.231379 | | 3 1 | 2 3 | 32 | | 0.906439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086663 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236823 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065764 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.064611 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.075902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.189443 Printed all double excitations greater than 0.064119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8862 % Double Excitation Contribution : 28.1138 % ||T1||/||T2|| : 1.5991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.326063 | | 3 1 | 1 2 | 16 | | -0.718895 | | 3 1 | 2 2 | 17 | | -0.266785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.319907 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.146335 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.212548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.169571 Printed all double excitations greater than 0.106045 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= 0.426934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243327 6.621265 2 0.427307 11.627622 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= 0.427307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243326 6.621242 2 0.427306 11.627600 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.074887837220842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1614 % Double Excitation Contribution : 5.8386 % ||T1||/||T2|| : 4.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.932164 | | 3 1 | 2 3 | 32 | | 0.238678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094479 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108034 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063359 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050679 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194074 Printed all double excitations greater than 0.048326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8167 % Double Excitation Contribution : 10.1833 % ||T1||/||T2|| : 2.9698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.232159 | | 3 1 | 2 3 | 32 | | 0.906751 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086091 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.235774 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065676 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.064168 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.075802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.189543 Printed all double excitations greater than 0.063823 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243759 6.633031 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243759 6.633008 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.258435737629270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2072 % Double Excitation Contribution : 5.7928 % ||T1||/||T2|| : 4.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.932244 | | 3 1 | 2 3 | 32 | | 0.239230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093960 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.107828 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063271 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050551 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048136 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.558383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1402053514 3.8151816843 2 0.4146599129 11.2834702055 3 0.5499166268 14.9639926142 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.361988938571699 @@ 3 2 -124.087534377068593 @@ 3 3 -123.952277663176602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3922 % Double Excitation Contribution (+/-): 0.0830 % / 0.5248 % ||T1||/||T2|| : 12.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.905621 | | 3 1 | 2 3 | 32 | | 0.410841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027078 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020247 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7139 % Double Excitation Contribution (+/-): 0.1460 % / 1.1401 % ||T1||/||T2|| : 8.7608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.402511 | | 3 1 | 2 3 | 32 | | 0.901605 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.022930 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.035823 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045770 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039318 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8251 % Double Excitation Contribution (+/-): 1.4835 % / 4.6914 % ||T1||/||T2|| : 3.8980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.881881 | | 3 1 | 2 2 | 17 | | -0.373037 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.084844 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.069670 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.100507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049699 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= 0.549917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140217 3.815492 2 0.414675 11.283878 3 0.549971 14.965472 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.952223297722639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3924 % Double Excitation Contribution (+/-): 0.0829 % / 0.5247 % ||T1||/||T2|| : 12.7896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.905613 | | 3 1 | 2 3 | 32 | | 0.410860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027079 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020244 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7139 % Double Excitation Contribution (+/-): 0.1460 % / 1.1401 % ||T1||/||T2|| : 8.7611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.402545 | | 3 1 | 2 3 | 32 | | 0.901590 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.022924 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.035822 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045771 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039321 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8812 % Double Excitation Contribution (+/-): 1.4689 % / 4.6499 % ||T1||/||T2|| : 3.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.882150 | | 3 1 | 2 2 | 17 | | -0.373139 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.084193 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.068968 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.099682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193785 Printed all double excitations greater than 0.049472 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= 0.414675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140424 3.821119 2 0.415046 11.293977 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= 0.415046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140423 3.821109 2 0.415045 11.293962 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 -124.087148813626470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3972 % Double Excitation Contribution (+/-): 0.0822 % / 0.5207 % ||T1||/||T2|| : 12.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.905471 | | 3 1 | 2 3 | 32 | | 0.411210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026967 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020208 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7283 % Double Excitation Contribution (+/-): 0.1433 % / 1.1284 % ||T1||/||T2|| : 8.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.403172 | | 3 1 | 2 3 | 32 | | 0.901378 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.035300 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045648 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039293 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022554 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140778 3.830777 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140778 3.830769 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 -124.361416106229100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4057 % Double Excitation Contribution (+/-): 0.0809 % / 0.5134 % ||T1||/||T2|| : 12.9326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.905240 | | 3 1 | 2 3 | 32 | | 0.411785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026768 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020150 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015419 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.491573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4133701577 11.2483741815 2 0.4702225653 12.7954068898 3 0.4804558182 13.0738678639 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.088824132257287 @@ 4 2 -124.031971724591671 @@ 4 3 -124.021738471773446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2298 % Double Excitation Contribution : 80.7702 % ||T1||/||T2|| : 0.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.224271 | | 2 3 | 2 1 | 35 | | 0.088380 | | 3 2 | 1 1 | 19 | | 0.224271 | | 3 2 | 2 1 | 20 | | 0.088380 | | 4 1 | 1 3 | 13 | | 0.268332 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.735939 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.337054 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.337054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.087704 Printed all double excitations greater than 0.179744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7889 % Double Excitation Contribution : 9.2111 % ||T1||/||T2|| : 3.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.623709 | | 2 3 | 2 1 | 35 | | -0.241897 | | 3 2 | 1 1 | 19 | | 0.623709 | | 3 2 | 2 1 | 20 | | 0.241897 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073287 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.073287 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.073287 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.073287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190566 Printed all double excitations greater than 0.060700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3788 % Double Excitation Contribution : 20.6212 % ||T1||/||T2|| : 1.9620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.576597 | | 2 3 | 2 1 | 35 | | 0.222751 | | 3 2 | 1 1 | 19 | | 0.576597 | | 3 2 | 2 1 | 20 | | 0.222751 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.289861 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.127233 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.127233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.178190 Printed all double excitations greater than 0.090821 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= 0.480456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413483 11.251446 2 0.470249 12.796123 3 0.480491 13.074827 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.021703240289639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2627 % Double Excitation Contribution : 80.7373 % ||T1||/||T2|| : 0.4885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.224524 | | 2 3 | 2 1 | 35 | | 0.088472 | | 3 2 | 1 1 | 19 | | 0.224524 | | 3 2 | 2 1 | 20 | | 0.088472 | | 4 1 | 1 3 | 13 | | 0.268453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.735770 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.337011 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.337011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.087779 Printed all double excitations greater than 0.179708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8051 % Double Excitation Contribution : 9.1949 % ||T1||/||T2|| : 3.1425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.623769 | | 2 3 | 2 1 | 35 | | -0.241906 | | 3 2 | 1 1 | 19 | | 0.623769 | | 3 2 | 2 1 | 20 | | 0.241906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073167 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.073167 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.073167 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.073167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190583 Printed all double excitations greater than 0.060646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3681 % Double Excitation Contribution : 20.6319 % ||T1||/||T2|| : 1.9613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.576539 | | 2 3 | 2 1 | 35 | | 0.222729 | | 3 2 | 1 1 | 19 | | 0.576539 | | 3 2 | 2 1 | 20 | | 0.222729 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.290211 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.127395 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.127395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.178178 Printed all double excitations greater than 0.090845 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= 0.470249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413585 11.254232 2 0.470275 12.796821 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.031919762574574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2809 % Double Excitation Contribution : 80.7191 % ||T1||/||T2|| : 0.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.224626 | | 2 3 | 2 1 | 35 | | 0.088505 | | 3 2 | 1 1 | 19 | | 0.224626 | | 3 2 | 2 1 | 20 | | 0.088505 | | 4 1 | 1 3 | 13 | | 0.268597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.735665 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.337009 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.337009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.087820 Printed all double excitations greater than 0.179688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8209 % Double Excitation Contribution : 9.1791 % ||T1||/||T2|| : 3.1455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.623830 | | 2 3 | 2 1 | 35 | | -0.241909 | | 3 2 | 1 1 | 19 | | 0.623830 | | 3 2 | 2 1 | 20 | | 0.241909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073061 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.073061 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.073061 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.073061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190600 Printed all double excitations greater than 0.060594 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414138 11.269263 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414133 11.269123 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.088061637751181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4604 % Double Excitation Contribution : 80.5396 % ||T1||/||T2|| : 0.4916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.226061 | | 2 3 | 2 1 | 35 | | 0.089058 | | 3 2 | 1 1 | 19 | | 0.226061 | | 3 2 | 2 1 | 20 | | 0.089058 | | 4 1 | 1 3 | 13 | | 0.269133 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.734645 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.336829 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.336829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.088228 Printed all double excitations greater than 0.179488 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.489305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4020288059 10.9397603015 2 0.4571009729 12.4383501974 3 0.4776683707 12.9980175609 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.100165484011598 @@ 4 2 -124.045093316994567 @@ 4 3 -124.024525919205971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.6079 % Double Excitation Contribution (+/-): 1.3195 % / 70.0726 % ||T1||/||T2|| : 0.6330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.350684 | | 2 3 | 2 1 | 35 | | 0.135825 | | 3 2 | 1 1 | 19 | | -0.350684 | | 3 2 | 2 1 | 20 | | -0.135825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.675351 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320965 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.106973 Printed all double excitations greater than 0.168988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1353 % Double Excitation Contribution (+/-): 0.6602 % / 2.2044 % ||T1||/||T2|| : 5.8231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.639718 | | 2 3 | 2 1 | 35 | | 0.251203 | | 3 2 | 1 1 | 19 | | 0.639718 | | 3 2 | 2 1 | 20 | | 0.251203 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036246 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9153 % Double Excitation Contribution (+/-): 0.6828 % / 5.4019 % ||T1||/||T2|| : 3.9287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.634248 | | 2 3 | 2 1 | 35 | | 0.245041 | | 3 2 | 1 1 | 19 | | -0.634248 | | 3 2 | 2 1 | 20 | | -0.245041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.136841 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.063148 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.063148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.193820 Printed all double excitations greater than 0.049334 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= 0.477668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402167 10.943530 2 0.457121 12.438883 3 0.477706 12.999031 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.024488671364722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.6810 % Double Excitation Contribution (+/-): 1.3169 % / 70.0021 % ||T1||/||T2|| : 0.6342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.351126 | | 2 3 | 2 1 | 35 | | 0.136011 | | 3 2 | 1 1 | 19 | | -0.351126 | | 3 2 | 2 1 | 20 | | -0.136011 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.674990 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320841 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.107109 Printed all double excitations greater than 0.168901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1400 % Double Excitation Contribution (+/-): 0.6593 % / 2.2007 % ||T1||/||T2|| : 5.8279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.639739 | | 2 3 | 2 1 | 35 | | 0.251205 | | 3 2 | 1 1 | 19 | | 0.639739 | | 3 2 | 2 1 | 20 | | 0.251205 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036187 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9116 % Double Excitation Contribution (+/-): 0.6819 % / 5.4065 % ||T1||/||T2|| : 3.9274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.634241 | | 2 3 | 2 1 | 35 | | 0.245030 | | 3 2 | 1 1 | 19 | | -0.634241 | | 3 2 | 2 1 | 20 | | -0.245030 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.137057 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.063257 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.063257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.193816 Printed all double excitations greater than 0.049350 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= 0.457121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402403 10.949937 2 0.457149 12.439656 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.045045338191613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7792 % Double Excitation Contribution (+/-): 1.3102 % / 69.9107 % ||T1||/||T2|| : 0.6357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.351730 | | 2 3 | 2 1 | 35 | | 0.136238 | | 3 2 | 1 1 | 19 | | -0.351730 | | 3 2 | 2 1 | 20 | | -0.136238 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.674526 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320702 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.107292 Printed all double excitations greater than 0.168785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1503 % Double Excitation Contribution (+/-): 0.6574 % / 2.1923 % ||T1||/||T2|| : 5.8388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.639780 | | 2 3 | 2 1 | 35 | | 0.251195 | | 3 2 | 1 1 | 19 | | 0.639780 | | 3 2 | 2 1 | 20 | | 0.251195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036064 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033762 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403033 10.967097 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403029 10.966972 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.099165488588014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.1418 % Double Excitation Contribution (+/-): 1.2960 % / 69.5621 % ||T1||/||T2|| : 0.6413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.353931 | | 2 3 | 2 1 | 35 | | 0.137114 | | 3 2 | 1 1 | 19 | | -0.353931 | | 3 2 | 2 1 | 20 | | -0.137114 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.672755 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320054 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.107966 Printed all double excitations greater than 0.168355 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1555249935 Total MP2 energy: -124.4783591461 Total CC2 energy: -124.4831887904 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3508066 | 9.54593 | 76993.140 | 97.30 | | ^1A1 | 2 | 0.4117372 | 11.20394 | 90365.880 | 97.54 | | ^1A1 | 3 | 0.4695031 | 12.77583 | 103044.027 | 94.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3118029 | 8.48459 | 68432.825 | 99.43 | | ^3A1 | 2 | 0.3583668 | 9.75166 | 78652.427 | 99.66 | | ^3A1 | 3 | 0.4411639 | 12.00468 | 96824.291 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2457384 | 6.68688 | 53933.352 | 97.19 | | ^1B1 | 2 | 0.4340403 | 11.81084 | 95260.837 | 96.87 | | ^1B1 | 3 | 0.5726176 | 15.58172 | 125675.045 | 93.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1344138 | 3.65759 | 29500.419 | 99.70 | | ^3B1 | 2 | 0.4148896 | 11.28972 | 91057.735 | 99.48 | | ^3B1 | 3 | 0.5491761 | 14.94384 | 120530.214 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2457384 | 6.68688 | 53933.352 | 97.19 | | ^1B2 | 2 | 0.4340403 | 11.81084 | 95260.837 | 96.87 | | ^1B2 | 3 | 0.5726176 | 15.58172 | 125675.045 | 93.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1344138 | 3.65759 | 29500.419 | 99.70 | | ^3B2 | 2 | 0.4148896 | 11.28972 | 91057.735 | 99.48 | | ^3B2 | 3 | 0.5491761 | 14.94384 | 120530.214 | 97.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4689019 | 12.75947 | 102912.062 | 94.29 | | ^1A2 | 2 | 0.4695027 | 12.77582 | 103043.928 | 93.71 | | ^1A2 | 3 | 0.6267970 | 17.05601 | 137566.032 | 93.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4556963 | 12.40013 | 100013.775 | 98.20 | | ^3A2 | 2 | 0.4681228 | 12.73827 | 102741.072 | 97.96 | | ^3A2 | 3 | 0.6122227 | 16.65943 | 134367.341 | 99.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1323822277 2 ^1A1 -124.0714515405 3 ^1A1 -124.0136856520 1 ^3A1 -124.1713858936 2 ^3A1 -124.1248219632 3 ^3A1 -124.0420248559 1 ^1B1 -124.2374503571 2 ^1B1 -124.0491484744 3 ^1B1 -123.9105711468 1 ^3B1 -124.3487749883 2 ^3B1 -124.0682992201 3 ^3B1 -123.9340127240 1 ^1B2 -124.2374503571 2 ^1B2 -124.0491484744 3 ^1B2 -123.9105711468 1 ^3B2 -124.3487749883 2 ^3B2 -124.0682992201 3 ^3B2 -123.9340127240 1 ^1A2 -124.0142869290 2 ^1A2 -124.0136861061 3 ^1A2 -123.8563918215 1 ^3A2 -124.0274924954 2 ^3A2 -124.0150660173 3 ^3A2 -123.8709661308 Total SCF energy: -124.1555249935 Total RSTAR energy: -124.4831887904 Total CCSD energy: -124.4904847061 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3533607 | 9.61543 | 77553.709 | 95.38 | | ^1A1 | 2 | 0.4066311 | 11.06500 | 89245.215 | 91.74 | | ^1A1 | 3 | 0.4384488 | 11.93080 | 96228.379 | 42.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3170342 | 8.62694 | 69580.959 | 99.02 | | ^3A1 | 2 | 0.3647713 | 9.92593 | 80058.043 | 99.30 | | ^3A1 | 3 | 0.4439232 | 12.07976 | 97429.880 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2457116 | 6.68615 | 53927.466 | 94.85 | | ^1B1 | 2 | 0.4307811 | 11.72215 | 94545.512 | 91.38 | | ^1B1 | 3 | 0.5807478 | 15.80295 | 127459.409 | 87.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1403903 | 3.82021 | 30812.108 | 99.49 | | ^3B1 | 2 | 0.4182772 | 11.38190 | 91801.244 | 98.95 | | ^3B1 | 3 | 0.5583828 | 15.19437 | 122550.848 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2457116 | 6.68615 | 53927.466 | 94.85 | | ^1B2 | 2 | 0.4307811 | 11.72215 | 94545.512 | 91.38 | | ^1B2 | 3 | 0.5807478 | 15.80295 | 127459.409 | 87.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1403903 | 3.82021 | 30812.108 | 99.49 | | ^3B2 | 2 | 0.4182772 | 11.38190 | 91801.244 | 98.95 | | ^3B2 | 3 | 0.5583828 | 15.19437 | 122550.848 | 97.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4384495 | 11.93082 | 96228.550 | 33.37 | | ^1A2 | 2 | 0.4752932 | 12.93339 | 104314.805 | 93.87 | | ^1A2 | 3 | 0.4915732 | 13.37639 | 107887.856 | 69.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4325123 | 11.76926 | 94925.466 | 55.17 | | ^3A2 | 2 | 0.4604426 | 12.52928 | 101055.459 | 98.11 | | ^3A2 | 3 | 0.4893047 | 13.31466 | 107389.967 | 89.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1371240046 2 ^1A1 -124.0838535817 3 ^1A1 -124.0520359472 1 ^3A1 -124.1734505274 2 ^3A1 -124.1257134191 3 ^3A1 -124.0465615033 1 ^1B1 -124.2447730886 2 ^1B1 -124.0597036529 3 ^1B1 -123.9097369031 1 ^3B1 -124.3500944097 2 ^3B1 -124.0722074596 3 ^3B1 -123.9321019542 1 ^1B2 -124.2447730886 2 ^1B2 -124.0597036529 3 ^1B2 -123.9097369031 1 ^3B2 -124.3500944097 2 ^3B2 -124.0722074596 3 ^3B2 -123.9321019542 1 ^1A2 -124.0520351685 2 ^1A2 -124.0151914761 3 ^1A2 -123.9989114600 1 ^3A2 -124.0579724543 2 ^3A2 -124.0300421501 3 ^3A2 -124.0011800099 Total SCF energy: -124.1555249935 Total RSTAR energy: -124.4904847061 Total CC3 energy: -124.5021942899 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3471806 | 9.44726 | 76197.329 | 94.39 | | ^1A1 | 2 | 0.4024677 | 10.95170 | 88331.443 | 89.00 | | ^1A1 | 3 | 0.4141317 | 11.26910 | 90891.401 | 26.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3116175 | 8.47954 | 68392.132 | 98.79 | | ^3A1 | 2 | 0.3631870 | 9.88282 | 79710.323 | 99.17 | | ^3A1 | 3 | 0.4421253 | 12.03084 | 97035.276 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2437586 | 6.63301 | 53498.818 | 94.21 | | ^1B1 | 2 | 0.4273065 | 11.62760 | 93782.925 | 89.82 | | ^1B1 | 3 | 0.5685505 | 15.47105 | 124782.411 | 71.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1407782 | 3.83077 | 30897.240 | 99.41 | | ^3B1 | 2 | 0.4150455 | 11.29396 | 91091.952 | 98.73 | | ^3B1 | 3 | 0.5499710 | 14.96547 | 120704.680 | 93.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2437586 | 6.63301 | 53498.818 | 94.21 | | ^1B2 | 2 | 0.4273065 | 11.62760 | 93782.925 | 89.82 | | ^1B2 | 3 | 0.5685505 | 15.47105 | 124782.411 | 71.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1407782 | 3.83077 | 30897.240 | 99.41 | | ^3B2 | 2 | 0.4150455 | 11.29396 | 91091.952 | 98.73 | | ^3B2 | 3 | 0.5499710 | 14.96547 | 120704.680 | 93.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4141327 | 11.26912 | 90891.610 | 19.46 | | ^1A2 | 2 | 0.4702745 | 12.79682 | 103213.328 | 90.82 | | ^1A2 | 3 | 0.4804910 | 13.07483 | 105455.595 | 79.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4030288 | 10.96697 | 88454.597 | 29.14 | | ^3A2 | 2 | 0.4571490 | 12.43966 | 100332.597 | 97.15 | | ^3A2 | 3 | 0.4777056 | 12.99903 | 104844.264 | 93.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1550137100 2 ^1A1 -124.0997266187 3 ^1A1 -124.0880625900 1 ^3A1 -124.1905768037 2 ^3A1 -124.1390073314 3 ^3A1 -124.0600690369 1 ^1B1 -124.2584357376 2 ^1B1 -124.0748878372 3 ^1B1 -123.9336437885 1 ^3B1 -124.3614161062 2 ^3B1 -124.0871488136 3 ^3B1 -123.9522232977 1 ^1B2 -124.2584357376 2 ^1B2 -124.0748878372 3 ^1B2 -123.9336437885 1 ^3B2 -124.3614161062 2 ^3B2 -124.0871488136 3 ^3B2 -123.9522232977 1 ^1A2 -124.0880616378 2 ^1A2 -124.0319197626 3 ^1A2 -124.0217032403 1 ^3A2 -124.0991654886 2 ^3A2 -124.0450453382 3 ^3A2 -124.0244886714 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12594.124 1328.336 Date and time (Linux) : Wed Oct 9 18:11:08 2019 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 29 minutes 55 seconds Total wall time used in DALTON: 22 minutes 9 seconds Date and time (Linux) : Wed Oct 9 18:11:08 2019 Host name : nazare040.cluster