************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:39:14 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-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-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.21071248 Isotope 1 5 : 0.00000000 0.00000000 -2.08928752 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0892875224 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2107124776 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 21.255647 0.000000 1.000000 0.000000 IC 21.255647 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 23776.22 MHz ( 0.793089 cm-1) @ Nuclear repulsion energy : 13.636363636364 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.44997469 1.14372150 3.81504427 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.10 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383225 -7.696234 -1.637940 -0.790072 -0.437012 -0.240617 Huckel EWMO eigenvalues for symmetry : 2 -0.743116 -0.296784 Huckel EWMO eigenvalues for symmetry : 3 -0.743116 -0.296784 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:39:14 2019 Host name : nazare087.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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** 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 ) @ 1 -123.931546632 1.25D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.990181 @ MULPOP B 0.63; F -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.000379670 6.68D-01 -6.88D-02 5 1 1 0 Virial theorem: -V/T = 2.012833 @ MULPOP B 0.42; F -0.42; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.018264596 1.08D-01 -1.79D-02 5 1 1 0 Virial theorem: -V/T = 2.004069 @ MULPOP B 0.48; F -0.48; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.020440042 4.74D-02 -2.18D-03 5 1 1 0 Virial theorem: -V/T = 2.003831 @ MULPOP B 0.49; F -0.49; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.021060297 1.83D-02 -6.20D-04 5 1 1 0 Virial theorem: -V/T = 2.003863 @ MULPOP B 0.49; F -0.49; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.021168887 2.50D-03 -1.09D-04 5 1 1 0 Virial theorem: -V/T = 2.003856 @ MULPOP B 0.49; F -0.49; ----------------------------------------------------------------------------- @ 7 -124.021170391 3.22D-04 -1.50D-06 5 1 1 0 Virial theorem: -V/T = 2.003847 @ MULPOP B 0.48; F -0.48; ----------------------------------------------------------------------------- @ 8 -124.021170410 4.25D-05 -1.82D-08 5 1 1 0 Virial theorem: -V/T = 2.003847 @ MULPOP B 0.48; F -0.48; ----------------------------------------------------------------------------- @ 9 -124.021170410 5.78D-06 -2.06D-10 5 1 1 0 Virial theorem: -V/T = 2.003846 @ MULPOP B 0.48; F -0.48; ----------------------------------------------------------------------------- @ 10 -124.021170410 1.43D-06 -3.89D-12 5 1 1 0 Virial theorem: -V/T = 2.003846 @ MULPOP B 0.48; F -0.48; ----------------------------------------------------------------------------- @ 11 -124.021170410 4.80D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.021170409772 4.80D-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 -26.25307006 -7.81197279 -1.49508720 -0.66274713 -0.45745749 0.16368729 0.40739989 0.46756689 0.85333739 1.04594614 1.60990207 1.63257699 2.27086917 4.04444151 4.22112804 8.09956308 2 B1 -0.58241925 0.03629761 0.44267314 0.89248050 1.59777558 4.08192679 3 B2 -0.58241925 0.03629761 0.44267314 0.89248050 1.59777558 4.08192679 4 A2 0.85333739 4.04444151 E(LUMO) : 0.03629761 au (symmetry 2) - E(HOMO) : -0.45745749 au (symmetry 1) ------------------------------------------ gap : 0.49375509 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.037 0.010 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.021170409772 @ Nuclear repulsion: 13.636363636364 @ Electronic energy: -137.657534046136 @ Final gradient norm: 0.000000480326 Date and time (Linux) : Wed Oct 9 15:39:14 2019 Host name : nazare087.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 -0.0000 0.9997 -0.0044 -0.0182 -0.0126 0.0063 -0.6057 2 B :s -0.0001 -0.0003 0.0749 -0.6918 -0.8238 0.3364 -2.6333 3 B :s 0.0005 0.0030 -0.0163 0.1917 -0.0149 0.0669 3.5847 4 B :pz 0.0004 0.0035 0.0637 -0.1683 0.4350 0.6058 0.5259 5 B :pz 0.0002 -0.0022 -0.0158 0.0909 -0.0766 0.5587 -0.4593 6 B :dxx -0.0001 -0.0010 -0.0043 0.0014 -0.0048 0.0199 -0.1698 7 B :dyy -0.0001 -0.0010 -0.0043 0.0014 -0.0048 0.0199 -0.1698 8 B :dzz 0.0002 -0.0003 0.0085 -0.0175 0.0251 -0.0193 -0.1959 9 F :s 1.0004 0.0001 -0.0069 0.0039 -0.0019 0.0209 0.0004 10 F :s 0.0030 0.0007 0.9499 0.1728 0.0200 -0.1817 -0.0670 11 F :s -0.0015 -0.0011 0.0229 0.0334 0.0192 -0.4150 -0.1283 12 F :pz -0.0009 -0.0007 -0.0347 0.7023 -0.4731 0.3667 -0.0116 13 F :pz 0.0010 0.0012 -0.0028 0.0237 -0.0386 0.1394 0.0203 16 F :dzz -0.0006 -0.0000 0.0008 -0.0085 0.0021 0.0109 -0.0015 Orbital 8 9 10 11 12 13 14 1 B :s -0.2233 -0.0000 -0.0274 -0.0349 -0.1817 0.0719 0.0000 2 B :s -1.0613 -0.0000 0.1515 -1.7040 -1.8459 0.2285 0.0000 3 B :s 1.2917 0.0000 0.4037 -0.5330 0.2532 -0.6878 -0.0000 4 B :pz -1.5704 -0.0000 0.3362 0.4678 -0.2641 -0.6058 0.0000 5 B :pz 1.8189 0.0000 0.1351 -0.2883 0.3043 -0.3011 -0.0000 6 B :dxx -0.0561 -0.4999 -0.3929 0.6453 0.3605 0.1036 0.0131 7 B :dyy -0.0561 0.4999 -0.3929 0.6453 0.3605 0.1036 -0.0131 8 B :dzz 0.0090 -0.0000 0.6262 0.7270 0.5587 -0.4195 -0.0000 9 F :s 0.0368 0.0000 -0.0362 -0.0949 0.1231 -0.6752 0.0000 10 F :s 0.0784 0.0000 -0.4136 -0.4845 0.4877 -2.7269 0.0000 11 F :s -0.4937 -0.0000 -0.1736 0.4934 -0.8034 4.1875 -0.0000 12 F :pz -0.3385 -0.0000 0.0201 -0.7153 1.0848 0.4569 0.0000 13 F :pz 0.1038 0.0000 0.5850 1.2212 -1.1699 -1.1308 -0.0000 14 F :dxx 0.0181 -0.0045 -0.0119 -0.0303 0.0366 -0.1170 -0.5001 15 F :dyy 0.0181 0.0045 -0.0119 -0.0303 0.0366 -0.1170 0.5001 16 F :dzz 0.0013 -0.0000 -0.0021 -0.0103 0.0266 -0.1936 -0.0000 Orbital 15 1 B :s -0.0205 2 B :s 0.0137 3 B :s 0.1336 4 B :pz -0.3770 5 B :pz 0.1020 6 B :dxx -0.0174 7 B :dyy -0.0174 8 B :dzz -0.2689 9 F :s -0.1289 10 F :s -0.5315 11 F :s 0.7804 12 F :pz 0.1230 13 F :pz -0.4007 14 F :dxx -0.2920 15 F :dyy -0.2920 16 F :dzz 0.5888 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1062 -0.7406 1.6555 -0.0684 -0.0075 0.0382 2 B :px -0.0176 -0.3053 -1.8094 0.1026 -0.2174 0.0142 3 B :dxz -0.0341 0.0086 0.0316 0.9927 -0.3456 0.1378 4 F :px -0.9309 0.2113 0.0156 -0.3325 -1.3320 0.0525 5 F :px -0.0470 0.0659 0.0666 0.1175 1.7622 -0.0973 6 F :dxz 0.0089 0.0042 -0.0051 -0.0266 0.0258 1.0044 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1062 -0.7406 1.6555 -0.0684 -0.0075 0.0382 2 B :py -0.0176 -0.3053 -1.8094 0.1026 -0.2174 0.0142 3 B :dyz -0.0341 0.0086 0.0316 0.9927 -0.3456 0.1378 4 F :py -0.9309 0.2113 0.0156 -0.3325 -1.3320 0.0525 5 F :py -0.0470 0.0659 0.0666 0.1175 1.7622 -0.0973 6 F :dyz 0.0089 0.0042 -0.0051 -0.0266 0.0258 1.0044 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9998 -0.0262 2 F :dxy -0.0090 1.0001 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:39:14 2019 Host name : nazare087.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 -26.2531 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8120 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 : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.2831434938679536 Iter. 1: Coupled cluster CC2 energy : -124.2822845453198397 Iter. 2: Coupled cluster CC2 energy : -124.2897128519943237 Iter. 3: Coupled cluster CC2 energy : -124.2946994520466433 Iter. 4: Coupled cluster CC2 energy : -124.2961136973339649 Iter. 5: Coupled cluster CC2 energy : -124.2963641870815508 Iter. 6: Coupled cluster CC2 energy : -124.2963981162963023 Iter. 7: Coupled cluster CC2 energy : -124.2964693000131007 Iter. 8: Coupled cluster CC2 energy : -124.2964635109415497 Iter. 9: Coupled cluster CC2 energy : -124.2964613844361139 Iter. 10: Coupled cluster CC2 energy : -124.2964628477611484 Iter. 11: Coupled cluster CC2 energy : -124.2964623161425521 Iter. 12: Coupled cluster CC2 energy : -124.2964623729108951 Iter. 13: Coupled cluster CC2 energy : -124.2964623160477942 Iter. 14: Coupled cluster CC2 energy : -124.2964622524072951 Iter. 15: Coupled cluster CC2 energy : -124.2964622363638085 Iter. 16: Coupled cluster CC2 energy : -124.2964622190862372 Iter. 17: Coupled cluster CC2 energy : -124.2964622192673829 CC2 energy converged to within 0.10D-07 is -124.296462219267 Final 2-norm of the CC vector function: 1.94909170D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0211704098 Total MP2 energy: -124.2831434939 Total CC2 energy: -124.2964622193 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2124049562 5.7798328716 2 0.2134471588 5.8081926459 3 0.3623018862 9.8587358254 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.084057263054902 @@ 1 2 -124.083015060493111 @@ 1 3 -123.934160333066799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7658 % Double Excitation Contribution : 9.2342 % ||T1||/||T2|| : 3.1352 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 | 34 | | -0.666017 | | 3 3 | 1 1 | 39 | | 0.666017 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.068438 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.082511 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.068438 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.082511 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.122232 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.122232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.190542 Printed all double excitations greater than 0.060776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6413 % Double Excitation Contribution : 12.3587 % ||T1||/||T2|| : 2.6630 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 | 34 | | 0.638952 | | 3 3 | 1 1 | 39 | | 0.638952 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.078574 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.078574 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.118585 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.199814 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.118585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.187234 Printed all double excitations greater than 0.070310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5482 % Double Excitation Contribution : 5.4518 % ||T1||/||T2|| : 4.1645 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 | 23 | | 0.928315 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.073230 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.083057 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.083057 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.062633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046698 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2054523409 5.5906425858 2 0.2110902249 5.7440572136 3 0.2475528174 6.7362548258 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.091009878339349 @@ 1 2 -124.085371994334110 @@ 1 3 -124.048909401894889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4367 % Double Excitation Contribution (+/-): 2.0230 % / 1.5402 % ||T1||/||T2|| : 5.2023 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 | 34 | | 0.684988 | | 3 3 | 1 1 | 39 | | 0.684988 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.044590 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.040289 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.044590 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.040289 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.094694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1573 % Double Excitation Contribution (+/-): 1.1140 % / 2.7287 % ||T1||/||T2|| : 5.0024 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 | 34 | | 0.685475 | | 3 3 | 1 1 | 39 | | -0.685475 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.043895 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.042235 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.043895 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.042235 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.105460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1697 % Double Excitation Contribution (+/-): 0.2470 % / 0.5833 % ||T1||/||T2|| : 10.9287 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 | 23 | | 0.955625 | | 1 1 | 3 3 | 25 | | -0.248790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.019516 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.025086 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.029499 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.025086 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.029499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018224 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972517990 5.3674944892 2 0.3332238705 9.0674827694 3 0.3744353851 10.1889051262 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.099210420249932 @@ 2 2 -123.963238348720125 @@ 2 3 -123.922026834152234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0127 % Double Excitation Contribution : 5.9873 % ||T1||/||T2|| : 3.9626 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 | 6 | | -0.274249 | | 2 1 | 1 3 | 11 | | 0.914047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062101 | | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.091549 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.081457 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.092754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193920 Printed all double excitations greater than 0.048938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7350 % Double Excitation Contribution : 8.2650 % ||T1||/||T2|| : 3.3315 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 | 16 | | 0.926107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 3 3 | 13 24 | 657 | 0.077332 | | 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.058255 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.138599 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.115687 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.103463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191557 Printed all double excitations greater than 0.057498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7278 % Double Excitation Contribution : 7.2722 % ||T1||/||T2|| : 3.5709 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 | 16 | | -0.195814 | | 2 1 | 1 2 | 6 | | 0.880474 | | 2 1 | 1 3 | 11 | | 0.307396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.056147 | | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063976 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.067732 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.094057 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.072989 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.095171 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.079395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053934 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1076885938 2.9303557009 2 0.2992767800 8.1437354468 3 0.3176767905 8.6444252018 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.188773625469835 @@ 2 2 -123.997185439228275 @@ 2 3 -123.978785428733730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3876 % Double Excitation Contribution (+/-): 0.1464 % / 0.4660 % ||T1||/||T2|| : 12.7395 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 | 11 | | 0.962148 | | 2 1 | 2 3 | 12 | | -0.224768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.017730 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.018930 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.023440 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.018574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2272 % Double Excitation Contribution (+/-): 0.7167 % / 2.0561 % ||T1||/||T2|| : 5.9215 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 | 16 | | -0.374376 | | 2 1 | 1 2 | 6 | | 0.881702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.041653 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.044124 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.045289 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.037648 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.046490 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034243 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3662 % Double Excitation Contribution (+/-): 0.6357 % / 1.9981 % ||T1||/||T2|| : 6.0801 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 | 16 | | 0.908805 | | 2 1 | 1 2 | 6 | | 0.326708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 3 3 | 13 24 | (-) 657 | -0.034525 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.063773 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.048858 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.055443 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.042038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032458 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972517990 5.3674944892 2 0.3332238705 9.0674827694 3 0.3744353851 10.1889051262 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.099210420249932 @@ 3 2 -123.963238348720125 @@ 3 3 -123.922026834152234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0127 % Double Excitation Contribution : 5.9873 % ||T1||/||T2|| : 3.9626 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 | 6 | | -0.274249 | | 3 1 | 1 3 | 11 | | 0.914047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.062101 | | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.091549 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.092754 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.081457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193920 Printed all double excitations greater than 0.048938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7350 % Double Excitation Contribution : 8.2650 % ||T1||/||T2|| : 3.3315 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 | 18 | | 0.926107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 27 | 743 | 0.077332 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.115687 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.138599 | | 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.058255 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.103463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191557 Printed all double excitations greater than 0.057498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7278 % Double Excitation Contribution : 7.2722 % ||T1||/||T2|| : 3.5709 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 | 18 | | -0.195814 | | 3 1 | 1 2 | 6 | | 0.880474 | | 3 1 | 1 3 | 11 | | 0.307396 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.056147 | | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063976 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.072989 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.094057 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.079395 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.067732 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.095171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053934 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1076885938 2.9303557009 2 0.2992767800 8.1437354468 3 0.3176767905 8.6444252018 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.188773625469835 @@ 3 2 -123.997185439228275 @@ 3 3 -123.978785428733730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3876 % Double Excitation Contribution (+/-): 0.1464 % / 0.4660 % ||T1||/||T2|| : 12.7395 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 | 11 | | 0.962148 | | 3 1 | 2 3 | 12 | | -0.224768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.017730 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018574 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.023440 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.018930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2272 % Double Excitation Contribution (+/-): 0.7167 % / 2.0561 % ||T1||/||T2|| : 5.9215 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 | 18 | | -0.374376 | | 3 1 | 1 2 | 6 | | 0.881702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.041653 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.046490 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.037648 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039474 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.045289 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.034243 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.044124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3662 % Double Excitation Contribution (+/-): 0.6357 % / 1.9981 % ||T1||/||T2|| : 6.0801 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 | 18 | | 0.908805 | | 3 1 | 1 2 | 6 | | 0.326708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 3 3 | 15 27 | (-) 743 | -0.034525 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.055443 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.063773 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.042038 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.048858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032458 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2124054863 5.7798472961 2 0.2146126828 5.8399081689 3 0.6193178905 16.8524970658 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.084056732964882 @@ 4 2 -124.081849536435328 @@ 4 3 -123.677144328793503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0707 % Double Excitation Contribution : 11.9293 % ||T1||/||T2|| : 2.7171 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 | 12 | | 0.656055 | | 3 2 | 1 1 | 7 | | 0.656055 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124796 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.081279 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.116027 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.116027 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.081279 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.187692 Printed all double excitations greater than 0.069078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9310 % Double Excitation Contribution : 11.0690 % ||T1||/||T2|| : 2.8345 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 | 12 | | -0.659241 | | 3 2 | 1 1 | 7 | | 0.659241 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.111583 | | 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | -0.067803 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.081763 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.111583 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.111583 | | 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | 0.067803 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.081763 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.111583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.188606 Printed all double excitations greater than 0.066540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7879 % Double Excitation Contribution : 12.2121 % ||T1||/||T2|| : 2.6812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.653521 | | 3 2 | 2 1 | 8 | | 0.653521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | -0.085176 | | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.112331 | | 3 1 2 1 | 3 9 1 2 | 9 20 | 1097 | 0.070251 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.121345 | | 2 1 3 1 | 5 11 1 3 | 16 33 | 1312 | 0.070251 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.112331 | | 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | -0.085176 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.121345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.187390 Printed all double excitations greater than 0.069892 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2110891995 5.7440293108 2 0.2137532327 5.8165213398 3 0.6207299935 16.8909223442 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.085373019742903 @@ 4 2 -124.082708986614691 @@ 4 3 -123.675732225751091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1572 % Double Excitation Contribution (+/-): 1.1140 % / 2.7288 % ||T1||/||T2|| : 5.0023 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 | 12 | | 0.685474 | | 3 2 | 1 1 | 7 | | 0.685474 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.055033 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.043898 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.042238 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.050435 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.050435 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.043898 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.042238 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.055033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8623 % Double Excitation Contribution (+/-): 1.1309 % / 3.0068 % ||T1||/||T2|| : 4.8133 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 | 12 | | -0.684539 | | 3 2 | 1 1 | 7 | | 0.684539 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.062460 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.043992 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.042403 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053279 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.053279 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.043992 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.042403 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.062460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2767 % Double Excitation Contribution (+/-): 1.5416 % / 3.1818 % ||T1||/||T2|| : 4.4913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.681284 | | 3 2 | 2 1 | 8 | | 0.681284 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | 0.044470 | | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.057117 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.046887 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.061819 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.046887 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.057117 | | 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | 0.044470 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.061819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195220 Printed all double excitations greater than 0.043466 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.2964622192673829 Iter. 1: Coupled cluster CCSD energy : -124.2867490571849345 Iter. 2: Coupled cluster CCSD energy : -124.2951579268010676 Iter. 3: Coupled cluster CCSD energy : -124.3013079582617166 Iter. 4: Coupled cluster CCSD energy : -124.3008563163518261 Iter. 5: Coupled cluster CCSD energy : -124.3009205391565501 Iter. 6: Coupled cluster CCSD energy : -124.3006797621598594 Iter. 7: Coupled cluster CCSD energy : -124.3006181063606448 Iter. 8: Coupled cluster CCSD energy : -124.3006235625649651 Iter. 9: Coupled cluster CCSD energy : -124.3006274395285828 Iter. 10: Coupled cluster CCSD energy : -124.3006264382894130 Iter. 11: Coupled cluster CCSD energy : -124.3006275694982747 Iter. 12: Coupled cluster CCSD energy : -124.3006274301929466 Iter. 13: Coupled cluster CCSD energy : -124.3006274253858550 CCSD energy converged to within 0.10D-07 is -124.300627425386 Final 2-norm of the CC vector function: 2.49961090D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0211704098 Total RSTAR energy: -124.2964622193 Total CCSD energy: -124.3006274254 +--------------------------------------------+ ! 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: 1937 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 0.2447791641 6.6607798805 2 0.2669519647 7.2641324758 3 0.3783498228 10.2954223944 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.055848261299644 @@ 1 2 -124.033675460733832 @@ 1 3 -123.922277602569707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3647 % Double Excitation Contribution : 7.6353 % ||T1||/||T2|| : 3.4781 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 | 34 | | -0.672795 | | 3 3 | 1 1 | 39 | | 0.672795 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.094446 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.094446 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.069546 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.069546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192213 Printed all double excitations greater than 0.055264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5070 % Double Excitation Contribution : 7.4930 % ||T1||/||T2|| : 3.5137 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 | 23 | | -0.355637 | | 2 2 | 1 1 | 34 | | 0.610833 | | 3 3 | 1 1 | 39 | | 0.610833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.077543 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.073170 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.073170 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.061761 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.094496 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.061761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.192361 Printed all double excitations greater than 0.054747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4413 % Double Excitation Contribution : 8.5587 % ||T1||/||T2|| : 3.2686 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 | 23 | | 0.839428 | | 2 2 | 1 1 | 34 | | 0.288383 | | 3 3 | 1 1 | 39 | | 0.288383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.078368 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.069245 | | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.069467 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.081958 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.061531 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.069467 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.081958 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.061531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191250 Printed all double excitations greater than 0.058510 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.2313919748 6.2964959307 2 0.2402824833 6.5384189733 3 0.2500880866 6.8052430119 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.069235450537633 @@ 1 2 -124.060344942037801 @@ 1 3 -124.050539338744173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3871 % Double Excitation Contribution (+/-): 1.1322 % / 1.4807 % ||T1||/||T2|| : 6.1051 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 | 34 | | 0.677159 | | 3 3 | 1 1 | 39 | | 0.677159 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.048372 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.047445 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.048372 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.047445 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.046532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197370 Printed all double excitations greater than 0.032329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2278 % Double Excitation Contribution (+/-): 0.8209 % / 1.9513 % ||T1||/||T2|| : 5.9222 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 | 34 | | 0.689953 | | 3 3 | 1 1 | 39 | | -0.689953 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.047445 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.050093 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.047445 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.050093 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.056156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8754 % Double Excitation Contribution (+/-): 0.2049 % / 0.9197 % ||T1||/||T2|| : 9.3767 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 | 23 | | 0.937960 | | 1 1 | 3 3 | 25 | | -0.251513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.026076 | | 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | -0.021647 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.030395 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.030395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021209 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2021133731 5.4997846495 2 0.3319897537 9.0339007416 3 0.3746866080 10.1957412479 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.098514052281445 @@ 2 2 -123.968637671690331 @@ 2 3 -123.925940817411785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1270 % Double Excitation Contribution : 6.8730 % ||T1||/||T2|| : 3.6810 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 | 6 | | -0.248180 | | 2 1 | 1 3 | 11 | | 0.915011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123400 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060141 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.053069 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.060247 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.055899 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.071530 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.060141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193005 Printed all double excitations greater than 0.052433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9443 % Double Excitation Contribution : 9.0557 % ||T1||/||T2|| : 3.1690 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 | 16 | | 0.916242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.095163 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.072437 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.157595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3354 % Double Excitation Contribution : 13.6646 % ||T1||/||T2|| : 2.5136 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 | 16 | | -0.203265 | | 2 1 | 1 2 | 6 | | 0.859010 | | 2 1 | 1 3 | 11 | | 0.252803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099108 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.237354 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094496 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.107861 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.074242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.185834 Printed all double excitations greater than 0.073931 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1168459546 3.1795401647 2 0.3031599225 8.2494011281 3 0.3176353966 8.6432988157 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.183781470761218 @@ 2 2 -123.997467502889791 @@ 2 3 -123.982992028780643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2518 % Double Excitation Contribution (+/-): 0.1067 % / 0.6415 % ||T1||/||T2|| : 11.5177 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 | 11 | | 0.961565 | | 2 1 | 2 3 | 12 | | -0.225448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.019473 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.027308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0731 % Double Excitation Contribution (+/-): 0.4084 % / 2.5186 % ||T1||/||T2|| : 5.7590 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 | 16 | | -0.523697 | | 2 1 | 1 2 | 6 | | 0.799128 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.057627 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.077853 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.035508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3637 % Double Excitation Contribution (+/-): 0.3512 % / 2.2851 % ||T1||/||T2|| : 6.0772 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 | 16 | | 0.838642 | | 2 1 | 1 2 | 6 | | 0.468601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.047076 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.032520 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.042555 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.034544 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | 0.032683 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.056107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032473 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2021133731 5.4997846495 2 0.3319897537 9.0339007416 3 0.3746866080 10.1957412479 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.098514052281445 @@ 3 2 -123.968637671690331 @@ 3 3 -123.925940817411785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1270 % Double Excitation Contribution : 6.8730 % ||T1||/||T2|| : 3.6810 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 | 6 | | -0.248180 | | 3 1 | 1 3 | 11 | | 0.915011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123400 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055899 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060141 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.053069 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.060247 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.071530 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.060141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193005 Printed all double excitations greater than 0.052433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9443 % Double Excitation Contribution : 9.0557 % ||T1||/||T2|| : 3.1690 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 | 18 | | 0.916242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.072437 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.095163 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.157595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.190729 Printed all double excitations greater than 0.060185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3354 % Double Excitation Contribution : 13.6646 % ||T1||/||T2|| : 2.5136 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 | 18 | | -0.203265 | | 3 1 | 1 2 | 6 | | 0.859010 | | 3 1 | 1 3 | 11 | | 0.252803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.099108 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.237354 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.094496 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.074242 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.107861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.185834 Printed all double excitations greater than 0.073931 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1168459546 3.1795401647 2 0.3031599225 8.2494011281 3 0.3176353966 8.6432988157 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.183781470761218 @@ 3 2 -123.997467502889791 @@ 3 3 -123.982992028780643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2518 % Double Excitation Contribution (+/-): 0.1067 % / 0.6415 % ||T1||/||T2|| : 11.5177 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 | 11 | | 0.961565 | | 3 1 | 2 3 | 12 | | -0.225448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.019473 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.027308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0731 % Double Excitation Contribution (+/-): 0.4084 % / 2.5186 % ||T1||/||T2|| : 5.7590 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 | 18 | | -0.523697 | | 3 1 | 1 2 | 6 | | 0.799128 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.057627 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.077853 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.035508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3637 % Double Excitation Contribution (+/-): 0.3512 % / 2.2851 % ||T1||/||T2|| : 6.0772 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 | 18 | | 0.838642 | | 3 1 | 1 2 | 6 | | 0.468601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.047076 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.032520 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.034544 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.042555 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | 0.032683 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.056107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032473 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.2447763822 6.6607041827 2 0.2467600175 6.7146816441 3 0.4235040047 11.5241301863 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.055851043144074 @@ 4 2 -124.053867407878073 @@ 4 3 -123.877123420688406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3054 % Double Excitation Contribution : 8.6946 % ||T1||/||T2|| : 3.2406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.668927 | | 3 2 | 1 1 | 7 | | 0.668927 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072539 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.093906 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.065751 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065751 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.093906 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.072539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191108 Printed all double excitations greater than 0.058973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3309 % Double Excitation Contribution : 7.6691 % ||T1||/||T2|| : 3.4698 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 | 12 | | -0.672665 | | 3 2 | 1 1 | 7 | | 0.672665 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.062891 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.095271 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.062891 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.062891 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.095271 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192178 Printed all double excitations greater than 0.055386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3138 % Double Excitation Contribution : 95.6862 % ||T1||/||T2|| : 0.2123 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 | 12 | | 0.064574 | | 3 2 | 1 1 | 7 | | 0.064574 | | 4 1 | 1 3 | 5 | | 0.184761 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.896878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.041539 Printed all double excitations greater than 0.195639 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.2402790477 6.5383254842 2 0.2440351196 6.6405334007 3 0.3871725521 10.5355010713 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.060348377700493 @@ 4 2 -124.056592305765591 @@ 4 3 -123.913454873264939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2278 % Double Excitation Contribution (+/-): 0.8209 % / 1.9513 % ||T1||/||T2|| : 5.9222 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 | 12 | | 0.689951 | | 3 2 | 1 1 | 7 | | 0.689951 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.047443 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.050096 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.047443 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.050096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8853 % Double Excitation Contribution (+/-): 0.8226 % / 2.2921 % ||T1||/||T2|| : 5.5773 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 | 12 | | -0.689015 | | 3 2 | 1 1 | 7 | | 0.689015 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.035841 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.047307 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.049914 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.047307 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.049914 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6057 % Double Excitation Contribution (+/-): 5.2615 % / 90.1328 % ||T1||/||T2|| : 0.2197 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 | 12 | | -0.150623 | | 3 2 | 1 1 | 7 | | 0.150623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.213515 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.878814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.042922 Printed all double excitations greater than 0.195340 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3006274253858550 Iter. 1: Coupled cluster CC3 energy : -124.3120416098898176 Iter. 2: Coupled cluster CC3 energy : -124.3109568933973748 Iter. 3: Coupled cluster CC3 energy : -124.3124368472191037 Iter. 4: Coupled cluster CC3 energy : -124.3129861264965257 Iter. 5: Coupled cluster CC3 energy : -124.3130616871323326 Iter. 6: Coupled cluster CC3 energy : -124.3130087042347327 Iter. 7: Coupled cluster CC3 energy : -124.3130136584834418 Iter. 8: Coupled cluster CC3 energy : -124.3130143289616569 Iter. 9: Coupled cluster CC3 energy : -124.3130148158957127 Iter. 10: Coupled cluster CC3 energy : -124.3130149481652893 Iter. 11: Coupled cluster CC3 energy : -124.3130150040027218 Iter. 12: Coupled cluster CC3 energy : -124.3130150026836418 CC3 energy converged to within 0.10D-07 is -124.313015002684 Final 2-norm of the CC vector function: 6.90586958D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0211704098 Total RSTAR energy: -124.3006274254 Total CC3 energy: -124.3130150027 +--------------------------------------------+ ! 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: 1937 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= 0.378350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2232582567 6.0751662023 2 0.2284436351 6.2162675248 3 0.3678368002 10.0093484970 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.089756745941457 @@ 1 2 -124.084571367591067 @@ 1 3 -123.945178202476626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1718 % Double Excitation Contribution : 15.8282 % ||T1||/||T2|| : 2.3060 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 | 34 | | -0.640243 | | 3 3 | 1 1 | 39 | | 0.640243 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.148861 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.148861 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.143117 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.143117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.183490 Printed all double excitations greater than 0.079569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1830 % Double Excitation Contribution : 21.8170 % ||T1||/||T2|| : 1.8930 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 | 23 | | -0.303254 | | 2 2 | 1 1 | 34 | | 0.567464 | | 3 3 | 1 1 | 39 | | 0.567464 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.132327 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.132327 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.144243 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.273558 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.144243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.176842 Printed all double excitations greater than 0.093417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4121 % Double Excitation Contribution : 13.5879 % ||T1||/||T2|| : 2.5218 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 | 23 | | 0.879173 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.088719 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.090312 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.090312 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.099762 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.125787 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.076882 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.125787 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.076882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.185916 Printed all double excitations greater than 0.073723 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= 0.367837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223492 6.081536 2 0.228948 6.229993 3 0.367931 10.011909 Converged root to diff. -0.000094 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.945084117941235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2592 % Double Excitation Contribution : 15.7408 % ||T1||/||T2|| : 2.3136 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 | 34 | | -0.640589 | | 3 3 | 1 1 | 39 | | 0.640589 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.148426 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.148426 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.142383 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.142383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.183586 Printed all double excitations greater than 0.079349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4069 % Double Excitation Contribution : 21.5931 % ||T1||/||T2|| : 1.9055 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 | 23 | | -0.303673 | | 2 2 | 1 1 | 34 | | 0.568316 | | 3 3 | 1 1 | 39 | | 0.568316 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.131755 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.131755 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.143328 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.271327 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.143328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.177095 Printed all double excitations greater than 0.092937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4706 % Double Excitation Contribution : 13.5294 % ||T1||/||T2|| : 2.5281 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 | 23 | | 0.878969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.088385 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.089958 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.089958 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.099087 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.125372 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.076736 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.125372 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.076736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9217 Printed all single excitations greater than 0.185979 Printed all double excitations greater than 0.073565 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= 0.228948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226298 6.157895 2 0.234626 6.384501 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= 0.234626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226198 6.155170 2 0.234428 6.379101 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= 0.234428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226200 6.155211 2 0.234433 6.379258 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.078581583179641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2466 % Double Excitation Contribution : 14.7534 % ||T1||/||T2|| : 2.4038 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 | 34 | | -0.644534 | | 3 3 | 1 1 | 39 | | 0.644534 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.143218 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.143218 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.134263 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.134263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.184658 Printed all double excitations greater than 0.076820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7768 % Double Excitation Contribution : 19.2232 % ||T1||/||T2|| : 2.0499 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 | 23 | | -0.308380 | | 2 2 | 1 1 | 34 | | 0.577173 | | 3 3 | 1 1 | 39 | | 0.577173 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.125269 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.125269 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.133175 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.246946 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.133175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.179752 Printed all double excitations greater than 0.087688 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226343 6.159093 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226341 6.159064 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 -124.086673550129817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2986 % Double Excitation Contribution : 14.7014 % ||T1||/||T2|| : 2.4088 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 | 34 | | -0.644735 | | 3 3 | 1 1 | 39 | | 0.644735 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.142988 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.142988 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.133794 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.133794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.184715 Printed all double excitations greater than 0.076685 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.250088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2194750056 5.9722187008 2 0.2252211956 6.1285804845 3 0.2477044352 6.7403805556 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.093539997123614 @@ 1 2 -124.087793807127042 @@ 1 3 -124.065310567524818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9173 % Double Excitation Contribution (+/-): 3.4094 % / 2.6733 % ||T1||/||T2|| : 3.9294 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 | 34 | | 0.673413 | | 3 3 | 1 1 | 39 | | 0.673413 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.074313 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.073834 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.074313 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.073834 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.119317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193822 Printed all double excitations greater than 0.049326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5898 % Double Excitation Contribution (+/-): 1.7770 % / 4.6332 % ||T1||/||T2|| : 3.8210 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 | 34 | | 0.675181 | | 3 3 | 1 1 | 39 | | -0.675181 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.072792 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.076713 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.072792 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.076713 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.128758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193484 Printed all double excitations greater than 0.050637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2890 % Double Excitation Contribution (+/-): 0.3534 % / 1.3576 % ||T1||/||T2|| : 7.5793 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 | 23 | | 0.948382 | | 1 1 | 3 3 | 25 | | -0.247193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.029672 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.032017 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.043072 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.032017 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.043072 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027462 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026161 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= 0.247704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219513 5.973254 2 0.225264 6.129743 3 0.247710 6.740522 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.065305369999706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9252 % Double Excitation Contribution (+/-): 3.4038 % / 2.6710 % ||T1||/||T2|| : 3.9321 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 | 34 | | 0.673436 | | 3 3 | 1 1 | 39 | | 0.673436 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.074274 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.073795 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.074274 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.073795 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.119174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193830 Printed all double excitations greater than 0.049294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5980 % Double Excitation Contribution (+/-): 1.7749 % / 4.6271 % ||T1||/||T2|| : 3.8236 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 | 34 | | 0.675212 | | 3 3 | 1 1 | 39 | | -0.675212 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.072748 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.076676 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.072748 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.076676 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.128612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193492 Printed all double excitations greater than 0.050604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2890 % Double Excitation Contribution (+/-): 0.3534 % / 1.3576 % ||T1||/||T2|| : 7.5793 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 | 23 | | 0.948379 | | 1 1 | 3 3 | 25 | | -0.247192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.029672 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.032016 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.043072 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.032016 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.043072 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | -0.027462 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | -0.027462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026161 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= 0.225264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219759 5.979950 2 0.225575 6.138203 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= 0.225575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219762 5.980034 2 0.225578 6.138282 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.087437285308454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0043 % Double Excitation Contribution (+/-): 3.3434 % / 2.6523 % ||T1||/||T2|| : 3.9596 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 | 34 | | 0.673736 | | 3 3 | 1 1 | 39 | | 0.673736 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.073863 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.073405 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.073863 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.073405 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.117519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193912 Printed all double excitations greater than 0.048972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6793 % Double Excitation Contribution (+/-): 1.7559 % / 4.5648 % ||T1||/||T2|| : 3.8498 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 | 34 | | 0.675531 | | 3 3 | 1 1 | 39 | | -0.675531 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.072315 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.076276 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.072315 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.076276 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.127063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193576 Printed all double excitations greater than 0.050282 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219825 5.981743 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.093189995306929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0235 % Double Excitation Contribution (+/-): 3.3295 % / 2.6470 % ||T1||/||T2|| : 3.9664 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 | 34 | | 0.673803 | | 3 3 | 1 1 | 39 | | 0.673803 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.073764 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.073296 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.073764 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.073296 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.117144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193931 Printed all double excitations greater than 0.048894 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.374687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1989781357 5.4144704989 2 0.3236572868 8.8071627847 3 0.3531034740 9.6084342979 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.114036867021653 @@ 2 2 -123.989357715839276 @@ 2 3 -123.959911528647652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8526 % Double Excitation Contribution : 10.1474 % ||T1||/||T2|| : 2.9757 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 | 6 | | -0.248744 | | 2 1 | 1 3 | 11 | | 0.897743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.147464 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.087584 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.070016 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.095649 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.079910 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.189581 Printed all double excitations greater than 0.063710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5994 % Double Excitation Contribution : 19.4006 % ||T1||/||T2|| : 2.0383 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 | 16 | | 0.830716 | | 1 2 | 3 1 | 18 | | -0.179843 | | 2 1 | 1 2 | 6 | | 0.276854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.102826 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.150133 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.129730 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.169938 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.210198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.179554 Printed all double excitations greater than 0.088092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5794 % Double Excitation Contribution : 28.4206 % ||T1||/||T2|| : 1.5870 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 | 16 | | -0.317167 | | 2 1 | 1 2 | 6 | | 0.728750 | | 2 1 | 1 3 | 11 | | 0.250799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.131974 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.259655 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.236379 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.199852 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.140947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.169209 Printed all double excitations greater than 0.106622 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= 0.353103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199104 5.417886 2 0.323896 8.813656 3 0.353601 9.621962 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= 0.353601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199100 5.417788 2 0.323889 8.813478 3 0.353589 9.621647 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.959425978588754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9247 % Double Excitation Contribution : 10.0753 % ||T1||/||T2|| : 2.9875 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 | 6 | | -0.248540 | | 2 1 | 1 3 | 11 | | 0.898192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.147062 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.086754 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069872 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.094942 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.079728 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.067921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.189657 Printed all double excitations greater than 0.063483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8439 % Double Excitation Contribution : 19.1561 % ||T1||/||T2|| : 2.0543 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 | 16 | | 0.833090 | | 1 2 | 3 1 | 18 | | -0.180303 | | 2 1 | 1 2 | 6 | | 0.273918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.101669 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.149398 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.128824 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.167070 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.209658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.179826 Printed all double excitations greater than 0.087535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8820 % Double Excitation Contribution : 28.1180 % ||T1||/||T2|| : 1.5989 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 | 16 | | -0.314386 | | 2 1 | 1 2 | 6 | | 0.731868 | | 2 1 | 1 3 | 11 | | 0.251367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.131774 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.260605 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.234247 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.197048 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.139577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.169566 Printed all double excitations greater than 0.106053 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= 0.323889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199269 5.422381 2 0.324203 8.822018 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= 0.324203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199267 5.422321 2 0.324199 8.821912 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.988815676156918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0186 % Double Excitation Contribution : 9.9814 % ||T1||/||T2|| : 3.0031 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 | 6 | | -0.248207 | | 2 1 | 1 3 | 11 | | 0.898796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.146537 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085697 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069683 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.094027 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.079504 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1550 % Double Excitation Contribution : 18.8450 % ||T1||/||T2|| : 2.0752 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 | 16 | | 0.836132 | | 1 2 | 3 1 | 18 | | -0.180854 | | 2 1 | 1 2 | 6 | | 0.270053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.100258 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.148419 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.127643 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.163361 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.209019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.180172 Printed all double excitations greater than 0.086822 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199912 5.439885 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199908 5.439784 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.113106607469248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3610 % Double Excitation Contribution : 9.6390 % ||T1||/||T2|| : 3.0618 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 | 6 | | -0.247166 | | 2 1 | 1 3 | 11 | | 0.900946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.144530 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.081729 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.062662 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.068950 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.090537 | | 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.078664 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.063431 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.062662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190117 Printed all double excitations greater than 0.062093 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.317635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1184111842 3.2221322278 2 0.2900308649 7.8921412980 3 0.3127080254 8.5092182253 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.194603818491146 @@ 2 2 -124.022984137767793 @@ 2 3 -124.000306977259740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8462 % Double Excitation Contribution (+/-): 0.1918 % / 0.9620 % ||T1||/||T2|| : 9.2560 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 | 11 | | 0.960782 | | 2 1 | 2 3 | 12 | | -0.219132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.022042 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022502 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028063 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021964 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.030995 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.031434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8973 % Double Excitation Contribution (+/-): 1.8133 % / 7.2894 % ||T1||/||T2|| : 3.1600 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 | 16 | | -0.240563 | | 2 1 | 1 2 | 6 | | 0.891208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.096175 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112512 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.108135 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.128606 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.092428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.190680 Printed all double excitations greater than 0.060341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5929 % Double Excitation Contribution (+/-): 0.9281 % / 4.4790 % ||T1||/||T2|| : 4.1826 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 | 16 | | 0.925452 | | 1 2 | 3 1 | 18 | | -0.204671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.078583 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.063427 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.071901 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.047100 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.090406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046506 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= 0.312708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118419 3.222358 2 0.290135 7.894963 3 0.312742 8.510129 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.000273495025510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8477 % Double Excitation Contribution (+/-): 0.1914 % / 0.9609 % ||T1||/||T2|| : 9.2618 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 | 11 | | 0.960785 | | 2 1 | 2 3 | 12 | | -0.219138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.022026 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022463 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028014 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021978 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.030979 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.031400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9474 % Double Excitation Contribution (+/-): 1.7986 % / 7.2540 % ||T1||/||T2|| : 3.1696 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 | 16 | | -0.241626 | | 2 1 | 1 2 | 6 | | 0.891211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.096009 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112456 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.107513 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.127958 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.092018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.190733 Printed all double excitations greater than 0.060175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6047 % Double Excitation Contribution (+/-): 0.9248 % / 4.4706 % ||T1||/||T2|| : 4.1874 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 | 16 | | 0.925208 | | 1 2 | 3 1 | 18 | | -0.204579 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.078421 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.063256 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.071733 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.047011 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | 0.090309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046456 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= 0.290135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118460 3.223470 2 0.290557 7.906448 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= 0.290557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118460 3.223472 2 0.290557 7.906451 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.022458274092088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8553 % Double Excitation Contribution (+/-): 0.1896 % / 0.9551 % ||T1||/||T2|| : 9.2932 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 | 11 | | 0.960790 | | 2 1 | 2 3 | 12 | | -0.219230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.021940 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022256 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027794 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021994 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.030922 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.031172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1793 % Double Excitation Contribution (+/-): 1.7248 % / 7.0960 % ||T1||/||T2|| : 3.2151 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 | 16 | | -0.246257 | | 2 1 | 1 2 | 6 | | 0.891321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.095577 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112629 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.104342 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.124778 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.089603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190976 Printed all double excitations greater than 0.059399 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118738 3.231012 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118738 3.231014 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 -124.194277434110447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9058 % Double Excitation Contribution (+/-): 0.1781 % / 0.9160 % ||T1||/||T2|| : 9.5076 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 | 11 | | 0.960852 | | 2 1 | 2 3 | 12 | | -0.219729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.021404 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026444 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.022098 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.030482 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.029472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020920 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.374687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1989781357 5.4144704989 2 0.3236572868 8.8071627847 3 0.3531034740 9.6084342979 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.114036867021667 @@ 3 2 -123.989357715839276 @@ 3 3 -123.959911528647652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8526 % Double Excitation Contribution : 10.1474 % ||T1||/||T2|| : 2.9757 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 | 6 | | -0.248744 | | 3 1 | 1 3 | 11 | | 0.897743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.147464 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.095649 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.070016 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.087584 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.079910 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.068674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.189581 Printed all double excitations greater than 0.063710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5994 % Double Excitation Contribution : 19.4006 % ||T1||/||T2|| : 2.0383 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 | 18 | | 0.830716 | | 1 3 | 3 1 | 20 | | -0.179843 | | 3 1 | 1 2 | 6 | | 0.276854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.102826 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.129730 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.150133 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.169938 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.210198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.179554 Printed all double excitations greater than 0.088092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5794 % Double Excitation Contribution : 28.4206 % ||T1||/||T2|| : 1.5870 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 | 18 | | -0.317167 | | 3 1 | 1 2 | 6 | | 0.728750 | | 3 1 | 1 3 | 11 | | 0.250799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.131974 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.259655 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.199852 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.236379 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.140947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.169209 Printed all double excitations greater than 0.106622 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= 0.353103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199104 5.417886 2 0.323896 8.813656 3 0.353601 9.621962 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= 0.353601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199100 5.417788 2 0.323889 8.813478 3 0.353589 9.621647 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.959425978588754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9247 % Double Excitation Contribution : 10.0753 % ||T1||/||T2|| : 2.9875 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 | 6 | | -0.248540 | | 3 1 | 1 3 | 11 | | 0.898192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.147062 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.094942 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069872 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.086754 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.079728 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.067921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.189657 Printed all double excitations greater than 0.063483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8439 % Double Excitation Contribution : 19.1561 % ||T1||/||T2|| : 2.0543 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 | 18 | | 0.833090 | | 1 3 | 3 1 | 20 | | -0.180303 | | 3 1 | 1 2 | 6 | | 0.273918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.101669 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.128824 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.149398 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.167070 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.209658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.179826 Printed all double excitations greater than 0.087535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8820 % Double Excitation Contribution : 28.1180 % ||T1||/||T2|| : 1.5989 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 | 18 | | -0.314386 | | 3 1 | 1 2 | 6 | | 0.731868 | | 3 1 | 1 3 | 11 | | 0.251367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.131774 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.260605 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.197048 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.234247 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.139577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.169566 Printed all double excitations greater than 0.106053 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= 0.323889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199269 5.422381 2 0.324203 8.822018 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= 0.324203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199267 5.422321 2 0.324199 8.821912 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.988815676156918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0186 % Double Excitation Contribution : 9.9814 % ||T1||/||T2|| : 3.0031 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 | 6 | | -0.248207 | | 3 1 | 1 3 | 11 | | 0.898796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.146537 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.094027 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.069683 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.085697 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.079504 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.189756 Printed all double excitations greater than 0.063187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1550 % Double Excitation Contribution : 18.8450 % ||T1||/||T2|| : 2.0752 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 | 18 | | 0.836132 | | 1 3 | 3 1 | 20 | | -0.180854 | | 3 1 | 1 2 | 6 | | 0.270053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.100258 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.127643 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.148419 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.163361 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.209019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.180172 Printed all double excitations greater than 0.086822 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199912 5.439885 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199908 5.439784 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.113106607469248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3610 % Double Excitation Contribution : 9.6390 % ||T1||/||T2|| : 3.0618 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 | 6 | | -0.247166 | | 3 1 | 1 3 | 11 | | 0.900946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.144530 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.090537 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.062662 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.068950 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.081729 | | 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.078664 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.063431 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.062662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190117 Printed all double excitations greater than 0.062093 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.317635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1184111842 3.2221322278 2 0.2900308649 7.8921412980 3 0.3127080254 8.5092182253 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.194603818491146 @@ 3 2 -124.022984137767793 @@ 3 3 -124.000306977259740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8462 % Double Excitation Contribution (+/-): 0.1918 % / 0.9620 % ||T1||/||T2|| : 9.2560 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 | 11 | | 0.960782 | | 3 1 | 2 3 | 12 | | -0.219132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.022042 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021964 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.028063 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.030995 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.031434 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8973 % Double Excitation Contribution (+/-): 1.8133 % / 7.2894 % ||T1||/||T2|| : 3.1600 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 | 18 | | -0.240563 | | 3 1 | 1 2 | 6 | | 0.891208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.096175 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112512 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.128606 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.108135 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.092428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.190680 Printed all double excitations greater than 0.060341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5929 % Double Excitation Contribution (+/-): 0.9281 % / 4.4790 % ||T1||/||T2|| : 4.1826 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 | 18 | | 0.925452 | | 1 3 | 3 1 | 20 | | -0.204671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.071901 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.078583 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.047100 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.090406 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.063427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046506 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= 0.312708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118419 3.222358 2 0.290135 7.894963 3 0.312742 8.510129 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.000273495025510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8477 % Double Excitation Contribution (+/-): 0.1914 % / 0.9609 % ||T1||/||T2|| : 9.2618 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 | 11 | | 0.960785 | | 3 1 | 2 3 | 12 | | -0.219138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.022026 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021978 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.028014 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.030979 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.031400 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9474 % Double Excitation Contribution (+/-): 1.7986 % / 7.2540 % ||T1||/||T2|| : 3.1696 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 | 18 | | -0.241626 | | 3 1 | 1 2 | 6 | | 0.891211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.096009 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112456 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.127958 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.107513 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.092018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.190733 Printed all double excitations greater than 0.060175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6047 % Double Excitation Contribution (+/-): 0.9248 % / 4.4706 % ||T1||/||T2|| : 4.1874 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 | 18 | | 0.925208 | | 1 3 | 3 1 | 20 | | -0.204579 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.071733 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.078421 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.047011 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | 0.090309 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.063256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046456 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= 0.290135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118460 3.223470 2 0.290557 7.906448 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= 0.290557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118460 3.223472 2 0.290557 7.906451 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.022458274092088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8553 % Double Excitation Contribution (+/-): 0.1896 % / 0.9551 % ||T1||/||T2|| : 9.2932 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 | 11 | | 0.960790 | | 3 1 | 2 3 | 12 | | -0.219230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.021940 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.021994 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027794 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.030922 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.031172 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1793 % Double Excitation Contribution (+/-): 1.7248 % / 7.0960 % ||T1||/||T2|| : 3.2151 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 | 18 | | -0.246257 | | 3 1 | 1 2 | 6 | | 0.891321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.095577 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.112629 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.124778 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.104342 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.089603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190976 Printed all double excitations greater than 0.059399 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118738 3.231012 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118738 3.231014 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 -124.194277434110447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9058 % Double Excitation Contribution (+/-): 0.1781 % / 0.9160 % ||T1||/||T2|| : 9.5076 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 | 11 | | 0.960852 | | 3 1 | 2 3 | 12 | | -0.219729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.021404 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.022098 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.026444 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.030482 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.029472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020920 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.423504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2221743670 6.0456720608 2 0.2255557581 6.1376843943 3 0.3731155566 10.1529907648 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.090840635729322 @@ 4 2 -124.087459244586583 @@ 4 3 -123.939899446105528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1215 % Double Excitation Contribution : 19.8785 % ||T1||/||T2|| : 2.0076 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 | 12 | | 0.624571 | | 3 2 | 1 1 | 7 | | 0.624571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.145331 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.147554 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.141037 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.141037 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.147554 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.145331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.179021 Printed all double excitations greater than 0.089171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1293 % Double Excitation Contribution : 18.8707 % ||T1||/||T2|| : 2.0735 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 | 12 | | -0.628516 | | 3 2 | 1 1 | 7 | | 0.628516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.140249 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.148302 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.140249 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.140249 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.148302 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.140249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.180144 Printed all double excitations greater than 0.086881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0261 % Double Excitation Contribution : 96.9739 % ||T1||/||T2|| : 0.1766 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 | 12 | | 0.055042 | | 3 2 | 1 1 | 7 | | 0.055042 | | 4 1 | 1 3 | 5 | | 0.154672 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.931370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.034791 Printed all double excitations greater than 0.196951 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= 0.373116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223376 6.078379 2 0.226667 6.167919 3 0.374675 10.195418 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= 0.374675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223337 6.077310 2 0.226628 6.166855 3 0.374628 10.194138 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.938387314863306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7024 % Double Excitation Contribution : 19.2976 % ||T1||/||T2|| : 2.0450 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 | 12 | | 0.626915 | | 3 2 | 1 1 | 7 | | 0.626915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.142086 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.145555 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.137618 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.137618 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.145555 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.142086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.179669 Printed all double excitations greater than 0.087858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7200 % Double Excitation Contribution : 18.2800 % ||T1||/||T2|| : 2.1143 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 | 12 | | -0.630884 | | 3 2 | 1 1 | 7 | | 0.630884 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.136648 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.146411 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.136648 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.136648 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.146411 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.136648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.180798 Printed all double excitations greater than 0.085510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0617 % Double Excitation Contribution : 96.9383 % ||T1||/||T2|| : 0.1777 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 | 12 | | 0.055556 | | 3 2 | 1 1 | 7 | | 0.055556 | | 4 1 | 1 3 | 5 | | 0.155508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.931294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.034996 Printed all double excitations greater than 0.196914 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= 0.226628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226343 6.159097 2 0.229418 6.242787 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= 0.229418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226293 6.157736 2 0.229373 6.241552 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.083642197378268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1325 % Double Excitation Contribution : 17.8675 % ||T1||/||T2|| : 2.1440 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 | 12 | | 0.632657 | | 3 2 | 1 1 | 7 | | 0.632657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.133911 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.140382 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.129053 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.129053 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.140382 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.133911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.181254 Printed all double excitations greater than 0.084540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1706 % Double Excitation Contribution : 16.8294 % ||T1||/||T2|| : 2.2231 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 | 12 | | -0.636668 | | 3 2 | 1 1 | 7 | | 0.636668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.127668 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.141406 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.127668 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.127668 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.141406 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.127668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.182396 Printed all double excitations greater than 0.082047 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226344 6.159135 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.086670956350801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1587 % Double Excitation Contribution : 17.8413 % ||T1||/||T2|| : 2.1459 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 | 12 | | 0.632759 | | 3 2 | 1 1 | 7 | | 0.632759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.133749 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.140310 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.128884 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.128884 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.140310 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.133749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.181283 Printed all double excitations greater than 0.084478 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.387173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2229355588 6.0663851440 2 0.2242772823 6.1028952987 3 0.3189050070 8.6778466716 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.090079443904784 @@ 4 2 -124.088737720368258 @@ 4 3 -123.994109995697755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9995 % Double Excitation Contribution (+/-): 1.9107 % / 5.0898 % ||T1||/||T2|| : 3.6448 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 | 12 | | 0.672852 | | 3 2 | 1 1 | 7 | | 0.672852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.072119 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.075721 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.079604 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.067434 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.067434 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.075721 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.079604 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.072119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192872 Printed all double excitations greater than 0.052917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4341 % Double Excitation Contribution (+/-): 1.9700 % / 5.5959 % ||T1||/||T2|| : 3.4953 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 | 12 | | -0.670943 | | 3 2 | 1 1 | 7 | | 0.670943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.075741 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.076505 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.079983 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.068698 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.068698 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.076505 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.079983 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.075741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192285 Printed all double excitations greater than 0.055013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2633 % Double Excitation Contribution (+/-): 11.4369 % / 84.2998 % ||T1||/||T2|| : 0.2110 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 | 12 | | -0.144183 | | 3 2 | 1 1 | 7 | | 0.144183 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.319634 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.851206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.041296 Printed all double excitations greater than 0.195690 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= 0.318905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224140 6.099148 2 0.225646 6.140153 3 0.321595 8.751054 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= 0.321595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224079 6.097492 2 0.225584 6.138441 3 0.321494 8.748283 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= 0.321494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224078 6.097465 2 0.225583 6.138416 3 0.321497 8.748388 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.991517636009178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3038 % Double Excitation Contribution (+/-): 1.8418 % / 4.8543 % ||T1||/||T2|| : 3.7328 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 | 12 | | 0.674052 | | 3 2 | 1 1 | 7 | | 0.674052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.069434 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.074211 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.078169 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.064566 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.064566 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.074211 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.078169 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7530 % Double Excitation Contribution (+/-): 1.8958 % / 5.3512 % ||T1||/||T2|| : 3.5775 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 | 12 | | -0.672208 | | 3 2 | 1 1 | 7 | | 0.672208 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.073262 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.074919 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.078494 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.065928 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.065928 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.074919 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.078494 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.073262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192617 Printed all double excitations greater than 0.053841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3159 % Double Excitation Contribution (+/-): 11.2343 % / 84.4498 % ||T1||/||T2|| : 0.2124 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 | 12 | | -0.145111 | | 3 2 | 1 1 | 7 | | 0.145111 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.316727 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.852949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.041549 Printed all double excitations greater than 0.195637 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= 0.225583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225580 6.138358 2 0.227286 6.184774 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= 0.227286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225542 6.137314 2 0.227255 6.183936 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.085759513883218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6722 % Double Excitation Contribution (+/-): 1.7571 % / 4.5707 % ||T1||/||T2|| : 3.8475 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 | 12 | | 0.675507 | | 3 2 | 1 1 | 7 | | 0.675507 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.066133 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.072334 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.076326 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.061063 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061063 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.072334 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.076326 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.066133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193569 Printed all double excitations greater than 0.050310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1405 % Double Excitation Contribution (+/-): 1.8048 % / 5.0547 % ||T1||/||T2|| : 3.6849 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 | 12 | | -0.673745 | | 3 2 | 1 1 | 7 | | 0.673745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.070187 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.072949 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.076527 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.062545 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.062545 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.072949 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.076527 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.070187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193019 Printed all double excitations greater than 0.052381 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225582 6.138390 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.087433300508124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6778 % Double Excitation Contribution (+/-): 1.7558 % / 4.5664 % ||T1||/||T2|| : 3.8493 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 | 12 | | 0.675527 | | 3 2 | 1 1 | 7 | | 0.675527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.066088 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.072310 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.076292 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.061025 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.061025 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.072310 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.076292 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.066088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193575 Printed all double excitations greater than 0.050288 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0211704098 Total MP2 energy: -124.2831434939 Total CC2 energy: -124.2964622193 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2124050 | 5.77983 | 46617.499 | 90.77 | | ^1A1 | 2 | 0.2134472 | 5.80819 | 46846.236 | 87.64 | | ^1A1 | 3 | 0.3623019 | 9.85874 | 79516.072 | 94.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2054523 | 5.59064 | 45091.576 | 96.44 | | ^3A1 | 2 | 0.2110902 | 5.74406 | 46328.949 | 96.16 | | ^3A1 | 3 | 0.2475528 | 6.73625 | 54331.563 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1972518 | 5.36749 | 43291.765 | 94.01 | | ^1B1 | 2 | 0.3332239 | 9.06748 | 73134.185 | 91.73 | | ^1B1 | 3 | 0.3744354 | 10.18891 | 82179.067 | 92.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1076886 | 2.93036 | 23634.914 | 99.39 | | ^3B1 | 2 | 0.2992768 | 8.14374 | 65683.660 | 97.23 | | ^3B1 | 3 | 0.3176768 | 8.64443 | 69721.996 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1972518 | 5.36749 | 43291.765 | 94.01 | | ^1B2 | 2 | 0.3332239 | 9.06748 | 73134.185 | 91.73 | | ^1B2 | 3 | 0.3744354 | 10.18891 | 82179.067 | 92.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1076886 | 2.93036 | 23634.914 | 99.39 | | ^3B2 | 2 | 0.2992768 | 8.14374 | 65683.660 | 97.23 | | ^3B2 | 3 | 0.3176768 | 8.64443 | 69721.996 | 97.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2124055 | 5.77985 | 46617.615 | 88.07 | | ^1A2 | 2 | 0.2146127 | 5.83991 | 47102.039 | 88.93 | | ^1A2 | 3 | 0.6193179 | 16.85250 | 135924.564 | 87.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2110892 | 5.74403 | 46328.724 | 96.16 | | ^3A2 | 2 | 0.2137532 | 5.81652 | 46913.412 | 95.86 | | ^3A2 | 3 | 0.6207300 | 16.89092 | 136234.485 | 95.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0840572631 2 ^1A1 -124.0830150605 3 ^1A1 -123.9341603331 1 ^3A1 -124.0910098783 2 ^3A1 -124.0853719943 3 ^3A1 -124.0489094019 1 ^1B1 -124.0992104202 2 ^1B1 -123.9632383487 3 ^1B1 -123.9220268342 1 ^3B1 -124.1887736255 2 ^3B1 -123.9971854392 3 ^3B1 -123.9787854287 1 ^1B2 -124.0992104202 2 ^1B2 -123.9632383487 3 ^1B2 -123.9220268342 1 ^3B2 -124.1887736255 2 ^3B2 -123.9971854392 3 ^3B2 -123.9787854287 1 ^1A2 -124.0840567330 2 ^1A2 -124.0818495364 3 ^1A2 -123.6771443288 1 ^3A2 -124.0853730197 2 ^3A2 -124.0827089866 3 ^3A2 -123.6757322258 Total SCF energy: -124.0211704098 Total RSTAR energy: -124.2964622193 Total CCSD energy: -124.3006274254 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2447792 | 6.66078 | 53722.816 | 92.36 | | ^1A1 | 2 | 0.2669520 | 7.26413 | 58589.183 | 92.51 | | ^1A1 | 3 | 0.3783498 | 10.29542 | 83038.187 | 91.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2313920 | 6.29650 | 50784.668 | 97.39 | | ^3A1 | 2 | 0.2402825 | 6.53842 | 52735.909 | 97.23 | | ^3A1 | 3 | 0.2500881 | 6.80524 | 54887.990 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2021134 | 5.49978 | 44358.758 | 93.13 | | ^1B1 | 2 | 0.3319898 | 9.03390 | 72863.328 | 90.94 | | ^1B1 | 3 | 0.3746866 | 10.19574 | 82234.204 | 86.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1168460 | 3.17954 | 25644.723 | 99.25 | | ^3B1 | 2 | 0.3031599 | 8.24940 | 66535.912 | 97.07 | | ^3B1 | 3 | 0.3176354 | 8.64330 | 69712.911 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2021134 | 5.49978 | 44358.758 | 93.13 | | ^1B2 | 2 | 0.3319898 | 9.03390 | 72863.328 | 90.94 | | ^1B2 | 3 | 0.3746866 | 10.19574 | 82234.204 | 86.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1168460 | 3.17954 | 25644.723 | 99.25 | | ^3B2 | 2 | 0.3031599 | 8.24940 | 66535.912 | 97.07 | | ^3B2 | 3 | 0.3176354 | 8.64330 | 69712.911 | 97.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2447764 | 6.66070 | 53722.206 | 91.31 | | ^1A2 | 2 | 0.2467600 | 6.71468 | 54157.563 | 92.33 | | ^1A2 | 3 | 0.4235040 | 11.52413 | 92948.384 | 4.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2402790 | 6.53833 | 52735.155 | 97.23 | | ^3A2 | 2 | 0.2440351 | 6.64053 | 53559.517 | 96.89 | | ^3A2 | 3 | 0.3871726 | 10.53550 | 84974.552 | 4.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0558482613 2 ^1A1 -124.0336754607 3 ^1A1 -123.9222776026 1 ^3A1 -124.0692354505 2 ^3A1 -124.0603449420 3 ^3A1 -124.0505393387 1 ^1B1 -124.0985140523 2 ^1B1 -123.9686376717 3 ^1B1 -123.9259408174 1 ^3B1 -124.1837814708 2 ^3B1 -123.9974675029 3 ^3B1 -123.9829920288 1 ^1B2 -124.0985140523 2 ^1B2 -123.9686376717 3 ^1B2 -123.9259408174 1 ^3B2 -124.1837814708 2 ^3B2 -123.9974675029 3 ^3B2 -123.9829920288 1 ^1A2 -124.0558510431 2 ^1A2 -124.0538674079 3 ^1A2 -123.8771234207 1 ^3A2 -124.0603483777 2 ^3A2 -124.0565923058 3 ^3A2 -123.9134548733 Total SCF energy: -124.0211704098 Total RSTAR energy: -124.3006274254 Total CC3 energy: -124.3130150027 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2263415 | 6.15906 | 49676.206 | 85.30 | | ^1A1 | 2 | 0.2344334 | 6.37926 | 51452.188 | 80.78 | | ^1A1 | 3 | 0.3679309 | 10.01191 | 80751.495 | 86.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2198250 | 5.98174 | 48246.012 | 94.02 | | ^3A1 | 2 | 0.2255777 | 6.13828 | 49508.586 | 93.68 | | ^3A1 | 3 | 0.2477096 | 6.74052 | 54365.980 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1999084 | 5.43978 | 43874.821 | 90.36 | | ^1B1 | 2 | 0.3241993 | 8.82191 | 71153.527 | 81.15 | | ^1B1 | 3 | 0.3535890 | 9.62165 | 77603.820 | 71.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1187376 | 3.23101 | 26059.884 | 98.91 | | ^3B1 | 2 | 0.2905567 | 7.90645 | 63769.830 | 91.18 | | ^3B1 | 3 | 0.3127415 | 8.51013 | 68638.826 | 94.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1999084 | 5.43978 | 43874.821 | 90.36 | | ^1B2 | 2 | 0.3241993 | 8.82191 | 71153.527 | 81.15 | | ^1B2 | 3 | 0.3535890 | 9.62165 | 77603.820 | 71.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1187376 | 3.23101 | 26059.884 | 98.91 | | ^3B2 | 2 | 0.2905567 | 7.90645 | 63769.830 | 91.18 | | ^3B2 | 3 | 0.3127415 | 8.51013 | 68638.826 | 94.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2263440 | 6.15913 | 49676.776 | 82.16 | | ^1A2 | 2 | 0.2293728 | 6.24155 | 50341.511 | 83.17 | | ^1A2 | 3 | 0.3746277 | 10.19414 | 82221.273 | 3.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2255817 | 6.13839 | 49509.460 | 93.68 | | ^3A2 | 2 | 0.2272555 | 6.18394 | 49876.814 | 93.14 | | ^3A2 | 3 | 0.3214974 | 8.74839 | 70560.515 | 4.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0866735501 2 ^1A1 -124.0785815832 3 ^1A1 -123.9450841179 1 ^3A1 -124.0931899953 2 ^3A1 -124.0874372853 3 ^3A1 -124.0653053700 1 ^1B1 -124.1131066075 2 ^1B1 -123.9888156762 3 ^1B1 -123.9594259786 1 ^3B1 -124.1942774341 2 ^3B1 -124.0224582741 3 ^3B1 -124.0002734950 1 ^1B2 -124.1131066075 2 ^1B2 -123.9888156762 3 ^1B2 -123.9594259786 1 ^3B2 -124.1942774341 2 ^3B2 -124.0224582741 3 ^3B2 -124.0002734950 1 ^1A2 -124.0866709564 2 ^1A2 -124.0836421974 3 ^1A2 -123.9383873149 1 ^3A2 -124.0874333005 2 ^3A2 -124.0857595139 3 ^3A2 -123.9915176360 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1046.282 165.235 Date and time (Linux) : Wed Oct 9 15:42:00 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 26 seconds Total wall time used in DALTON: 2 minutes 45 seconds Date and time (Linux) : Wed Oct 9 15:42:00 2019 Host name : nazare087.cluster