************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:44:52 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/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 0.53939379 Isotope 1 3 : 0.00000000 0.00000000 -1.46060621 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4606062148 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.739252 0.000000 1.000000 0.000000 IC 5.739252 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 88056.60 MHz ( 2.937252 cm-1) @ Nuclear repulsion energy : 13.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li 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 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li 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 0.47272542 1.20154810 4.00793303 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: 0.08 seconds Total wall time used in HERMIT: 0.04 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 -26.383511 -2.663393 -1.507691 -0.649752 -0.179955 -0.104897 Huckel EWMO eigenvalues for symmetry : 2 -0.741671 -0.118329 Huckel EWMO eigenvalues for symmetry : 3 -0.741671 -0.118329 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:44:52 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ 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 6 | 4 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 12 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 -106.570242191 1.52D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.963041 @ MULPOP Li 0.61; F -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.659299495 5.87D-01 -8.91D-02 4 1 1 0 Virial theorem: -V/T = 1.990854 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.676342107 1.37D-01 -1.70D-02 4 1 1 0 Virial theorem: -V/T = 1.981546 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.679137193 4.01D-02 -2.80D-03 4 1 1 0 Virial theorem: -V/T = 1.983191 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.679506066 8.05D-03 -3.69D-04 4 1 1 0 Virial theorem: -V/T = 1.983057 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.679523727 1.72D-03 -1.77D-05 4 1 1 0 Virial theorem: -V/T = 1.983040 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.679524160 3.69D-04 -4.33D-07 4 1 1 0 Virial theorem: -V/T = 1.983063 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.679524178 4.94D-05 -1.78D-08 4 1 1 0 Virial theorem: -V/T = 1.983060 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.679524178 5.92D-06 -5.39D-10 4 1 1 0 Virial theorem: -V/T = 1.983060 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.679524178 1.29D-06 -4.80D-12 4 1 1 0 Virial theorem: -V/T = 1.983060 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 11 -106.679524178 3.72D-07 -2.70D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.679524178337 3.72D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.11773659 -2.45755600 -1.40701926 -0.50830433 0.01097827 0.08264327 0.15521145 0.32853355 0.37838284 0.50773634 0.78572416 1.92611879 2.45329647 4.09120714 4.11316840 8.32950012 2 B1 -0.54431522 0.05422436 0.23378943 0.44974822 1.84647188 4.04087675 3 B2 -0.54431522 0.05422436 0.23378943 0.44974822 1.84647188 4.04087675 4 A2 0.37838284 4.09120714 E(LUMO) : 0.01097827 au (symmetry 1) - E(HOMO) : -0.50830433 au (symmetry 1) ------------------------------------------ gap : 0.51928260 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.679524178337 @ Nuclear repulsion: 13.500000000000 @ Electronic energy: -120.179524178337 @ Final gradient norm: 0.000000371503 Date and time (Linux) : Wed Oct 9 16:44:52 2019 Host name : nazare062.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0007 0.9528 0.3435 -0.4246 0.1366 -0.2075 0.2206 2 Li :s 0.0017 -0.0038 0.0775 -0.2971 0.0481 -0.2826 0.8590 3 Li :s -0.0002 -0.0029 0.0084 -0.0788 -0.9351 0.6147 -1.4778 4 Li :pz 0.0007 -0.0012 -0.0520 0.0735 0.0888 -0.4097 -0.7697 5 Li :pz -0.0002 0.0006 0.0137 -0.0663 0.5089 1.0403 0.3753 6 Li :dxx -0.0003 0.0005 -0.0235 0.0841 0.0226 0.0789 0.1612 7 Li :dyy -0.0003 0.0005 -0.0235 0.0841 0.0226 0.0789 0.1612 8 Li :dzz -0.0001 0.0014 -0.0321 0.0573 0.0045 -0.0395 0.2428 9 F :s 1.0008 -0.0038 0.0084 0.0034 -0.0062 -0.0104 -0.0180 10 F :s 0.0054 0.1548 -0.9427 -0.0042 0.0137 -0.1041 -0.0417 11 F :s -0.0030 -0.0309 -0.0361 0.0133 0.0738 0.1225 0.2111 12 F :pz -0.0005 -0.0963 0.0456 -1.0116 0.0370 -0.0933 0.0428 13 F :pz 0.0005 0.0283 0.0182 -0.0445 -0.0254 -0.0325 -0.1577 16 F :dzz -0.0006 0.0069 -0.0057 0.0116 0.0009 -0.0032 -0.0038 Orbital 8 9 10 11 12 13 14 1 Li :s -0.3886 0.0000 0.4691 -1.5763 0.8677 -1.2530 0.0000 2 Li :s -0.8084 0.0000 1.0576 -5.2764 1.5773 -2.5721 0.0000 3 Li :s 0.7075 -0.0000 -0.5654 -0.1050 -0.1228 0.3970 0.0000 4 Li :pz -0.7890 0.0000 1.3649 -0.5055 -0.3049 -1.0334 -0.0000 5 Li :pz 0.4553 0.0000 -0.4629 0.2171 -0.0015 0.3338 0.0000 6 Li :dxx -0.2539 -0.4997 -0.2587 1.3340 -0.2484 0.4576 0.0354 7 Li :dyy -0.2539 0.4997 -0.2587 1.3340 -0.2484 0.4576 -0.0354 8 Li :dzz 0.3341 -0.0000 0.6742 1.2373 -0.6509 0.1744 -0.0000 9 F :s 0.0064 0.0000 0.0636 -0.0223 -0.0567 -0.7550 0.0000 10 F :s 0.1881 0.0000 -0.1127 0.0393 -0.2491 -3.0507 0.0000 11 F :s 0.1089 -0.0000 -1.3097 0.7547 0.4294 4.9627 -0.0000 12 F :pz -0.1664 -0.0000 -0.1266 -0.0897 -1.3675 0.1088 -0.0000 13 F :pz -0.1051 0.0000 -0.1349 -0.3566 2.1683 -0.3935 0.0000 14 F :dxx -0.0011 -0.0052 0.0218 -0.0076 -0.0316 -0.1352 -0.5009 15 F :dyy -0.0011 0.0052 0.0218 -0.0076 -0.0316 -0.1352 0.5009 16 F :dzz 0.0054 -0.0000 0.0207 0.0035 0.0182 -0.1762 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1636 0.1349 -1.2281 0.7325 -0.6338 0.1234 2 Li :px 0.0367 -1.0725 0.7015 -0.2692 0.1993 -0.0631 3 Li :dxz -0.0366 0.0947 0.3397 1.1328 -0.4788 0.0276 4 F :px -0.8944 0.0933 0.2154 -0.2928 -1.4172 0.0681 5 F :px -0.0470 -0.0231 0.0775 -0.4656 2.1339 -0.1102 6 F :dxz 0.0184 -0.0010 0.0033 0.0058 0.0186 1.0020 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1636 0.1349 -1.2281 0.7325 -0.6338 0.1234 2 Li :py 0.0367 -1.0725 0.7015 -0.2692 0.1993 -0.0631 3 Li :dyz -0.0366 0.0947 0.3397 1.1328 -0.4788 0.0276 4 F :py -0.8944 0.0933 0.2154 -0.2928 -1.4172 0.0681 5 F :py -0.0470 -0.0231 0.0775 -0.4656 2.1339 -0.1102 6 F :dyz 0.0184 -0.0010 0.0033 0.0058 0.0186 1.0020 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9993 -0.0708 2 F :dxy -0.0105 1.0018 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:44:52 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1177 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4576 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 : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -106.8808897296855065 Iter. 1: Coupled cluster CC2 energy : -106.8806654108795300 Iter. 2: Coupled cluster CC2 energy : -106.8834406624074091 Iter. 3: Coupled cluster CC2 energy : -106.8843684346430365 Iter. 4: Coupled cluster CC2 energy : -106.8844316836008090 Iter. 5: Coupled cluster CC2 energy : -106.8844320211514969 Iter. 6: Coupled cluster CC2 energy : -106.8844543375126079 Iter. 7: Coupled cluster CC2 energy : -106.8844596317906195 Iter. 8: Coupled cluster CC2 energy : -106.8844575524066727 Iter. 9: Coupled cluster CC2 energy : -106.8844573304305925 Iter. 10: Coupled cluster CC2 energy : -106.8844574296253143 Iter. 11: Coupled cluster CC2 energy : -106.8844573138247966 Iter. 12: Coupled cluster CC2 energy : -106.8844572854960830 Iter. 13: Coupled cluster CC2 energy : -106.8844572992452839 Iter. 14: Coupled cluster CC2 energy : -106.8844572950650331 CC2 energy converged to within 0.10D-07 is -106.884457295065 Final 2-norm of the CC vector function: 6.34550126D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6795241783 Total MP2 energy: -106.8808897297 Total CC2 energy: -106.8844572951 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920559838 5.2261091649 2 0.2827530138 7.6941008939 3 0.3460315979 9.4159987588 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.692401311270118 @@ 1 2 -106.601704281306155 @@ 1 3 -106.538425697181935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2614 % Double Excitation Contribution : 7.7386 % ||T1||/||T2|| : 3.4529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.868195 | | 1 1 | 2 2 | 14 | | -0.297709 | | 1 1 | 3 2 | 15 | | -0.259787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.077760 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.070730 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065781 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.087130 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.082079 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057527 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.087130 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.082079 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.192106 Printed all double excitations greater than 0.055637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6504 % Double Excitation Contribution : 7.3496 % ||T1||/||T2|| : 3.5505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.252825 | | 1 1 | 2 2 | 14 | | 0.890757 | | 1 1 | 3 2 | 15 | | -0.204134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.074813 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.063978 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.067507 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.077423 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.085667 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.059608 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.077422 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.085669 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.059608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192510 Printed all double excitations greater than 0.054220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8337 % Double Excitation Contribution : 8.1663 % ||T1||/||T2|| : 3.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.306132 | | 1 1 | 3 2 | 15 | | 0.896626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.073594 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | 0.076049 | | 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.069201 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | -0.089949 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.085230 | | 2 1 2 1 | 4 3 1 2 | 28 15 | 393 | 0.059709 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | -0.089955 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.085226 | | 3 1 3 1 | 4 3 1 2 | 33 15 | 543 | 0.059710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057154 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1917651235 5.2181944528 2 0.2799237541 7.6171128229 3 0.3390313266 9.2255116884 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.692692171596391 @@ 1 2 -106.604533540942768 @@ 1 3 -106.545425968425974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1084 % Double Excitation Contribution (+/-): 1.0273 % / 1.8643 % ||T1||/||T2|| : 5.7950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.885035 | | 1 1 | 2 2 | 14 | | -0.320807 | | 1 1 | 3 2 | 15 | | -0.263087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.035420 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.038261 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044688 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.037829 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.041812 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.038261 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044688 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.037829 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.041812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.034010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1430 % Double Excitation Contribution (+/-): 1.0374 % / 1.8195 % ||T1||/||T2|| : 5.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.267433 | | 1 1 | 2 2 | 14 | | 0.902411 | | 1 1 | 3 2 | 15 | | -0.225328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.036551 | | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.035367 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.035779 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.039237 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.038005 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.043258 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.035779 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.039236 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.038005 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.043257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197122 Printed all double excitations greater than 0.033805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6757 % Double Excitation Contribution (+/-): 0.9370 % / 1.3872 % ||T1||/||T2|| : 6.4826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 15 | | 0.260303 | | 2 2 | 1 1 | 25 | | 0.614988 | | 2 2 | 2 1 | 26 | | 0.233437 | | 3 3 | 1 1 | 30 | | 0.616110 | | 3 3 | 2 1 | 31 | | 0.233816 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.030559 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.030620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197662 Printed all double excitations greater than 0.030491 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2687386873 7.3127516711 2 0.2727197863 7.4210828872 3 0.3628232956 9.8729240959 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.615718607804894 @@ 2 2 -106.611737508744653 @@ 2 3 -106.521633999501432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2811 % Double Excitation Contribution : 7.7189 % ||T1||/||T2|| : 3.4576 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 | | 0.906862 | | 2 1 | 2 2 | 7 | | 0.261933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.056149 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.088640 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.089876 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060236 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.086523 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.088323 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.077457 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.072184 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069184 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192126 Printed all double excitations greater than 0.055566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8893 % Double Excitation Contribution : 7.1107 % ||T1||/||T2|| : 3.6143 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 | 11 | | 0.861289 | | 1 2 | 2 1 | 12 | | -0.305975 | | 1 2 | 3 1 | 13 | | -0.245048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.056754 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.099666 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.086016 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.055127 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.055889 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.057197 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.082465 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.074519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192758 Printed all double excitations greater than 0.053332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2665 % Double Excitation Contribution : 6.7335 % ||T1||/||T2|| : 3.7217 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 | 11 | | 0.263480 | | 1 2 | 2 1 | 12 | | 0.889882 | | 1 2 | 3 1 | 13 | | -0.210947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.066993 | | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.055778 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.054757 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.054796 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.084715 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.093131 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.057197 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.072692 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.078531 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.052067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051898 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2673496253 7.2749533721 2 0.2715820568 7.3901236933 3 0.3598834016 9.7929255114 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.617107669777738 @@ 2 2 -106.612875238220695 @@ 2 3 -106.524573893475363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0850 % Double Excitation Contribution (+/-): 0.9686 % / 1.9465 % ||T1||/||T2|| : 5.7710 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 | 11 | | -0.255361 | | 2 1 | 1 2 | 6 | | 0.894267 | | 2 1 | 2 2 | 7 | | 0.280383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | -0.034201 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042956 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039794 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.043911 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038870 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042559 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039545 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.043442 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.036756 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.035722 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.034182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5617 % Double Excitation Contribution (+/-): 0.7636 % / 1.6747 % ||T1||/||T2|| : 6.3255 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 | 11 | | 0.846031 | | 1 2 | 2 1 | 12 | | -0.325041 | | 1 2 | 3 1 | 13 | | -0.237391 | | 2 1 | 1 2 | 6 | | 0.274394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043179 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041566 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.034804 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040370 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.033533 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.036531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5461 % Double Excitation Contribution (+/-): 0.7721 % / 1.6818 % ||T1||/||T2|| : 6.3048 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 | 11 | | 0.294942 | | 1 2 | 2 1 | 12 | | 0.895199 | | 1 2 | 3 1 | 13 | | -0.220140 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.042460 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.043463 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033332 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.036305 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.034846 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.039325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197531 Printed all double excitations greater than 0.031330 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2687386873 7.3127516711 2 0.2727197863 7.4210828872 3 0.3628232956 9.8729240959 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.615718607804894 @@ 3 2 -106.611737508744653 @@ 3 3 -106.521633999501432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2811 % Double Excitation Contribution : 7.7189 % ||T1||/||T2|| : 3.4576 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 | | 0.906862 | | 3 1 | 2 2 | 7 | | 0.261933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.086523 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.088323 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060184 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.056149 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.088640 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.089876 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060236 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.077457 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.072184 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.192126 Printed all double excitations greater than 0.055566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8893 % Double Excitation Contribution : 7.1107 % ||T1||/||T2|| : 3.6143 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 | 13 | | 0.861289 | | 1 3 | 2 1 | 14 | | -0.305975 | | 1 3 | 3 1 | 15 | | -0.245048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.082465 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.074519 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.056754 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.099666 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.086016 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.055127 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.055889 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.057197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192758 Printed all double excitations greater than 0.053332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2665 % Double Excitation Contribution : 6.7335 % ||T1||/||T2|| : 3.7217 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 | 13 | | 0.263480 | | 1 3 | 2 1 | 14 | | 0.889882 | | 1 3 | 3 1 | 15 | | -0.210947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.055778 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.054757 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.072692 | | 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.066993 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.078531 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.052067 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.054796 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.084715 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.093131 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.057197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051898 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2673496253 7.2749533721 2 0.2715820568 7.3901236933 3 0.3598834016 9.7929255114 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.617107669777738 @@ 3 2 -106.612875238220695 @@ 3 3 -106.524573893475363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0850 % Double Excitation Contribution (+/-): 0.9686 % / 1.9465 % ||T1||/||T2|| : 5.7710 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 | 13 | | -0.255361 | | 3 1 | 1 2 | 6 | | 0.894267 | | 3 1 | 2 2 | 7 | | 0.280383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.042559 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.043442 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.034201 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.042956 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039794 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.043911 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.036756 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.035722 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.034182 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038870 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.039545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5617 % Double Excitation Contribution (+/-): 0.7636 % / 1.6747 % ||T1||/||T2|| : 6.3255 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 | 13 | | 0.846031 | | 1 3 | 2 1 | 14 | | -0.325041 | | 1 3 | 3 1 | 15 | | -0.237391 | | 3 1 | 1 2 | 6 | | 0.274394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040370 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.036531 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043179 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041566 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.033533 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.034804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5461 % Double Excitation Contribution (+/-): 0.7721 % / 1.6818 % ||T1||/||T2|| : 6.3048 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 | 13 | | 0.294942 | | 1 3 | 2 1 | 14 | | 0.895199 | | 1 3 | 3 1 | 15 | | -0.220140 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.036305 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.039325 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.042460 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.043463 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033332 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.034846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197531 Printed all double excitations greater than 0.031330 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3471019860 9.4451255002 2 0.3485581628 9.4847500869 3 0.4591064492 12.4929219831 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.537355309098260 @@ 4 2 -106.535899132285692 @@ 4 3 -106.425350845840740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0194 % Double Excitation Contribution : 6.9806 % ||T1||/||T2|| : 3.6504 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 | 10 | | 0.651359 | | 3 2 | 1 1 | 5 | | 0.651323 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.068202 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.066649 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060268 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.059105 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.060271 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.059108 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068205 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.066653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.192893 Printed all double excitations greater than 0.052842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2473 % Double Excitation Contribution : 6.7527 % ||T1||/||T2|| : 3.7160 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 | 10 | | -0.652555 | | 3 2 | 1 1 | 5 | | 0.652579 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067189 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.066482 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060034 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.059231 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060032 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.059229 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067186 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.066480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.193129 Printed all double excitations greater than 0.051972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5787 % Double Excitation Contribution : 6.4213 % ||T1||/||T2|| : 3.8175 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 | 11 | | 0.654770 | | 3 2 | 2 1 | 6 | | 0.654678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059196 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.064471 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.051932 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.070328 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.064480 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.051939 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.070337 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.193472 Printed all double excitations greater than 0.050681 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3447878022 9.3821533567 2 0.3480883461 9.4719657250 3 0.4546267644 12.3710235587 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.539669492859289 @@ 4 2 -106.536368948956991 @@ 4 3 -106.429830530647180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5877 % Double Excitation Contribution (+/-): 0.7391 % / 1.6732 % ||T1||/||T2|| : 6.3603 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 | 10 | | 0.659077 | | 2 3 | 2 1 | 11 | | 0.213795 | | 3 2 | 1 1 | 5 | | 0.659238 | | 3 2 | 2 1 | 6 | | 0.213845 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033512 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.033367 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033502 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.033359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4562 % Double Excitation Contribution (+/-): 0.7726 % / 1.7712 % ||T1||/||T2|| : 6.1896 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 | 10 | | 0.666150 | | 3 2 | 1 1 | 5 | | -0.666032 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034687 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.034071 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034688 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8049 % Double Excitation Contribution (+/-): 0.6683 % / 1.5269 % ||T1||/||T2|| : 6.6750 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 | 10 | | -0.211060 | | 2 3 | 2 1 | 11 | | 0.659598 | | 3 2 | 1 1 | 5 | | -0.210989 | | 3 2 | 2 1 | 6 | | 0.659378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 34 | 0.007127 | | 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 218 | -0.007130 | | 1 2 3 1 | 8 2 1 1 | 20 2 | (-) 44 | -0.006339 | | 1 2 3 1 | 12 2 1 1 | 24 2 | (-) 48 | 0.007026 | | 3 1 1 2 | 2 2 1 1 | 2 12 | (-) 266 | -0.007028 | | 3 1 1 2 | 2 12 1 1 | 2 22 | (-) 506 | -0.006341 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | -0.007185 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | 0.007562 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (+) 745 | -0.006047 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | 0.007206 | | 4 1 1 1 | 1 2 1 2 | 1 14 | (+) 759 | -0.010718 | | 4 1 1 1 | 1 2 1 2 | 1 14 | (-) 759 | 0.011896 | | 4 1 1 1 | 2 2 1 2 | 2 14 | (+) 760 | 0.016395 | | 4 1 1 1 | 2 2 1 2 | 2 14 | (-) 760 | -0.017974 | | 4 1 1 1 | 2 2 2 2 | 4 14 | (+) 762 | 0.017314 | | 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | -0.019096 | | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.029311 | | 4 1 1 1 | 2 3 1 2 | 2 15 | (-) 774 | -0.019491 | | 4 1 1 1 | 2 3 2 2 | 4 15 | (-) 776 | 0.016021 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | -0.007188 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | 0.007564 | | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.007640 | | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.013740 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.013153 | | 3 1 2 1 | 2 1 1 2 | 6 13 | (+) 750 | -0.007673 | | 3 1 2 1 | 2 1 1 2 | 6 13 | (-) 750 | 0.008010 | | 3 1 2 1 | 4 1 1 2 | 8 13 | (+) 752 | 0.009358 | | 3 1 2 1 | 4 1 1 2 | 8 13 | (-) 752 | -0.010661 | | 3 1 2 1 | 2 2 1 2 | 6 14 | (+) 764 | 0.010531 | | 3 1 2 1 | 2 2 1 2 | 6 14 | (-) 764 | -0.011029 | | 3 1 2 1 | 4 2 1 2 | 8 14 | (+) 766 | 0.017244 | | 3 1 2 1 | 4 2 1 2 | 8 14 | (-) 766 | -0.018206 | | 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | 0.026575 | | 3 1 2 1 | 2 3 1 2 | 6 15 | (+) 778 | 0.023435 | | 3 1 2 1 | 2 3 1 2 | 6 15 | (-) 778 | -0.025660 | | 3 1 2 1 | 3 3 1 2 | 7 15 | (+) 779 | 0.017909 | | 3 1 2 1 | 3 3 1 2 | 7 15 | (-) 779 | -0.017584 | | 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | -0.006725 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.009576 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.010337 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.007611 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.008466 | | 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | 0.007805 | | 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | -0.006723 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.023783 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | -0.011947 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | -0.011008 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.011754 | | 2 1 3 1 | 2 1 1 2 | 11 13 | (+) 755 | 0.008590 | | 2 1 3 1 | 2 1 1 2 | 11 13 | (-) 755 | -0.009394 | | 2 1 3 1 | 4 2 1 2 | 13 14 | (-) 771 | 0.018021 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.029540 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.009580 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.010341 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | -0.007613 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.008469 | | 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.011952 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.011757 | | 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | 0.007209 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | -0.007644 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.013745 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.013156 | | 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | 0.007807 | | 4 2 1 2 | 1 2 2 1 | 3 26 | (+) 929 | -0.010723 | | 4 2 1 2 | 1 2 2 1 | 3 26 | (-) 929 | 0.011902 | | 4 2 1 2 | 2 2 2 1 | 4 26 | (+) 930 | 0.016402 | | 4 2 1 2 | 2 2 2 1 | 4 26 | (-) 930 | -0.017981 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.023793 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (-) 941 | 0.016028 | | 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | 0.026585 | | 4 2 1 2 | 1 3 2 1 | 3 27 | (-) 943 | -0.025670 | | 4 2 1 2 | 2 3 2 1 | 4 27 | (-) 944 | -0.017590 | | 3 2 2 2 | 4 1 1 1 | 8 25 | (+) 920 | -0.007675 | | 3 2 2 2 | 4 1 1 1 | 8 25 | (-) 920 | 0.008012 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (+) 932 | 0.017321 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | -0.019103 | | 3 2 2 2 | 4 2 1 1 | 8 26 | (+) 934 | 0.010535 | | 3 2 2 2 | 4 2 1 1 | 8 26 | (-) 934 | -0.011034 | | 3 2 2 2 | 2 3 1 1 | 6 27 | (-) 946 | 0.018028 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.029553 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.029323 | | 3 2 2 2 | 5 3 1 1 | 9 27 | (-) 949 | -0.019497 | | 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | 0.011011 | | 3 2 2 2 | 4 5 1 1 | 8 29 | (+) 976 | -0.023443 | | 2 2 3 2 | 1 1 1 1 | 10 25 | (+) 922 | 0.009361 | | 2 2 3 2 | 1 1 1 1 | 10 25 | (-) 922 | -0.010664 | | 2 2 3 2 | 4 1 1 1 | 13 25 | (+) 925 | 0.008593 | | 2 2 3 2 | 4 1 1 1 | 13 25 | (-) 925 | -0.009398 | | 2 2 3 2 | 1 2 1 1 | 10 26 | (+) 936 | 0.017250 | | 2 2 3 2 | 1 2 1 1 | 10 26 | (-) 936 | -0.018212 | | 2 3 3 3 | 4 2 1 1 | 13 31 | (+) 1009 | 0.006049 | | 2 3 3 3 | 5 2 1 1 | 14 31 | (+) 1010 | -0.017915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.005926 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -106.8844572950650331 Iter. 1: Coupled cluster CCSD energy : -106.8785961483413445 Iter. 2: Coupled cluster CCSD energy : -106.8805333387806797 Iter. 3: Coupled cluster CCSD energy : -106.8816621610837529 Iter. 4: Coupled cluster CCSD energy : -106.8815813358645670 Iter. 5: Coupled cluster CCSD energy : -106.8815469917089160 Iter. 6: Coupled cluster CCSD energy : -106.8815282988384041 Iter. 7: Coupled cluster CCSD energy : -106.8815200921260953 Iter. 8: Coupled cluster CCSD energy : -106.8815226281014645 Iter. 9: Coupled cluster CCSD energy : -106.8815244952990042 Iter. 10: Coupled cluster CCSD energy : -106.8815248050391347 Iter. 11: Coupled cluster CCSD energy : -106.8815251398119983 Iter. 12: Coupled cluster CCSD energy : -106.8815252249428909 Iter. 13: Coupled cluster CCSD energy : -106.8815252055826477 Iter. 14: Coupled cluster CCSD energy : -106.8815251841794236 Iter. 15: Coupled cluster CCSD energy : -106.8815251800481292 CCSD energy converged to within 0.10D-07 is -106.881525180048 Final 2-norm of the CC vector function: 1.50632592D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6795241783 Total RSTAR energy: -106.8844572951 Total CCSD energy: -106.8815251800 +--------------------------------------------+ ! 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: 1334 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 0.2306289323 6.2757324881 2 0.3226972103 8.7810377725 3 0.3731398083 10.1536506890 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.650896247700288 @@ 1 2 -106.558827969763257 @@ 1 3 -106.508385371699049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3774 % Double Excitation Contribution : 4.6226 % ||T1||/||T2|| : 4.5424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.857468 | | 1 1 | 2 2 | 14 | | -0.345532 | | 1 1 | 3 2 | 15 | | -0.276429 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.059761 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.057113 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.061625 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050824 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.057113 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.061625 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195323 Printed all double excitations greater than 0.043000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5734 % Double Excitation Contribution : 4.4266 % ||T1||/||T2|| : 4.6466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.292864 | | 1 1 | 2 2 | 14 | | 0.871113 | | 1 1 | 3 2 | 15 | | -0.263162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.044562 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.062053 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.050515 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.062190 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.051771 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.050515 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.062190 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.051771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195523 Printed all double excitations greater than 0.042079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6798 % Double Excitation Contribution : 4.3202 % ||T1||/||T2|| : 4.7061 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 | 25 | | 0.641214 | | 2 2 | 2 1 | 26 | | 0.242405 | | 3 3 | 1 1 | 30 | | -0.641209 | | 3 3 | 2 1 | 31 | | -0.242400 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.061145 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.060280 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.041838 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.041827 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.041826 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.061146 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.060279 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.041838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041570 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.2268536595 6.1730020877 2 0.3162685256 8.6061043629 3 0.3611968144 9.8286652933 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.654671520562445 @@ 1 2 -106.565256654472961 @@ 1 3 -106.520328365603177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3691 % Double Excitation Contribution (+/-): 0.4824 % / 1.1485 % ||T1||/||T2|| : 7.7664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.860525 | | 1 1 | 2 2 | 14 | | -0.379596 | | 1 1 | 3 2 | 15 | | -0.274949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.029684 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.029471 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.031236 | | 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025621 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.029471 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.031236 | | 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.025541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4341 % Double Excitation Contribution (+/-): 0.4857 % / 1.0802 % ||T1||/||T2|| : 7.9286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.309833 | | 1 1 | 2 2 | 14 | | 0.865978 | | 1 1 | 3 2 | 15 | | -0.303202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.030696 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.025491 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.031516 | | 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | 0.025883 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.025491 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.031516 | | 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | 0.025883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7451 % Double Excitation Contribution (+/-): 0.4714 % / 0.7835 % ||T1||/||T2|| : 8.8705 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 | 25 | | 0.613753 | | 2 2 | 2 1 | 26 | | 0.300069 | | 3 3 | 1 1 | 30 | | 0.614653 | | 3 3 | 2 1 | 31 | | 0.300466 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.024611 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.024648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022405 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2983176857 8.1176371623 2 0.3070777440 8.3560104744 3 0.3894333156 10.5970195740 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.583207494346510 @@ 2 2 -106.574447436044210 @@ 2 3 -106.492091864483939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3657 % Double Excitation Contribution : 4.6343 % ||T1||/||T2|| : 4.5363 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 | 11 | | 0.849832 | | 1 2 | 2 1 | 12 | | -0.348221 | | 1 2 | 3 1 | 13 | | -0.257407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.073165 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.075563 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.056629 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.056979 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.058401 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.043777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4221 % Double Excitation Contribution : 4.5779 % ||T1||/||T2|| : 4.5655 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 | | 0.887798 | | 2 1 | 2 2 | 7 | | 0.348683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.059257 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066143 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.052456 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.056351 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.064057 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.061236 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6257 % Double Excitation Contribution : 4.3743 % ||T1||/||T2|| : 4.6756 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 | 11 | | 0.296371 | | 1 2 | 2 1 | 12 | | 0.873609 | | 1 2 | 3 1 | 13 | | -0.271018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.043717 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.064962 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.078979 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058011 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.050668 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.059919 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.045133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195577 Printed all double excitations greater than 0.041830 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2942478956 8.0068925396 2 0.3044692185 8.2850288853 3 0.3857852607 10.4977509526 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.587277284467675 @@ 2 2 -106.577055961526298 @@ 2 3 -106.495739919304327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5478 % Double Excitation Contribution (+/-): 0.3467 % / 1.1055 % ||T1||/||T2|| : 8.2377 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 | 11 | | 0.852222 | | 1 2 | 2 1 | 12 | | -0.381163 | | 1 2 | 3 1 | 13 | | -0.258383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.033582 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.036697 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.027973 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.029024 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.029585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4394 % Double Excitation Contribution (+/-): 0.4452 % / 1.1154 % ||T1||/||T2|| : 7.9421 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 | | 0.895205 | | 2 1 | 2 2 | 7 | | 0.377257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.028182 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.025794 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.032631 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026198 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.028567 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026756 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.032418 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.031039 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5764 % Double Excitation Contribution (+/-): 0.3480 % / 1.0756 % ||T1||/||T2|| : 8.3213 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 | 11 | | 0.335139 | | 1 2 | 2 1 | 12 | | 0.864713 | | 1 2 | 3 1 | 13 | | -0.282522 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.032034 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.036476 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.028545 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.025142 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.029985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023863 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2983176857 8.1176371623 2 0.3070777440 8.3560104744 3 0.3894333156 10.5970195740 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.583207494346510 @@ 3 2 -106.574447436044210 @@ 3 3 -106.492091864483939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3657 % Double Excitation Contribution : 4.6343 % ||T1||/||T2|| : 4.5363 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 | 13 | | 0.849832 | | 1 3 | 2 1 | 14 | | -0.348221 | | 1 3 | 3 1 | 15 | | -0.257407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.056979 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.058401 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.043777 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.073165 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.075563 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.056629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4221 % Double Excitation Contribution : 4.5779 % ||T1||/||T2|| : 4.5655 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 | | 0.887798 | | 3 1 | 2 2 | 7 | | 0.348683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.056351 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.064057 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051789 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.059257 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066143 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.052456 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.061236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6257 % Double Excitation Contribution : 4.3743 % ||T1||/||T2|| : 4.6756 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 | 13 | | 0.296371 | | 1 3 | 2 1 | 14 | | 0.873609 | | 1 3 | 3 1 | 15 | | -0.271018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.043717 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.050668 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.059919 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.045133 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.064962 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.078979 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195577 Printed all double excitations greater than 0.041830 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2942478956 8.0068925396 2 0.3044692185 8.2850288853 3 0.3857852607 10.4977509526 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.587277284467675 @@ 3 2 -106.577055961526298 @@ 3 3 -106.495739919304327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5478 % Double Excitation Contribution (+/-): 0.3467 % / 1.1055 % ||T1||/||T2|| : 8.2377 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 | 13 | | 0.852222 | | 1 3 | 2 1 | 14 | | -0.381163 | | 1 3 | 3 1 | 15 | | -0.258383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.029024 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.029585 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.033582 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.036697 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.027973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4394 % Double Excitation Contribution (+/-): 0.4452 % / 1.1154 % ||T1||/||T2|| : 7.9421 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 | | 0.895205 | | 3 1 | 2 2 | 7 | | 0.377257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.028567 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.032418 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026142 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.028182 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.025794 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.032631 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026198 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.031039 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.026756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5764 % Double Excitation Contribution (+/-): 0.3480 % / 1.0756 % ||T1||/||T2|| : 8.3213 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 | 13 | | 0.335139 | | 1 3 | 2 1 | 14 | | 0.864713 | | 1 3 | 3 1 | 15 | | -0.282522 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.025142 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.029985 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.032034 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.036476 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.028545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023863 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.3731392703 10.1536360480 2 0.3746888829 10.1958031512 3 0.4807830270 13.0827716701 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.508385909745726 @@ 4 2 -106.506836297168135 @@ 4 3 -106.400742153021497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4278 % Double Excitation Contribution : 4.5722 % ||T1||/||T2|| : 4.5685 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 | 10 | | 0.640369 | | 2 3 | 2 1 | 11 | | 0.242081 | | 3 2 | 1 1 | 5 | | 0.640371 | | 3 2 | 2 1 | 6 | | 0.242081 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.051233 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.056375 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.045598 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.045598 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.051233 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.056375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6714 % Double Excitation Contribution : 4.3286 % ||T1||/||T2|| : 4.7013 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 | 10 | | -0.641352 | | 2 3 | 2 1 | 11 | | -0.241888 | | 3 2 | 1 1 | 5 | | 0.641351 | | 3 2 | 2 1 | 6 | | 0.241888 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.049734 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.055741 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.042162 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.045438 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.042162 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.045438 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.049734 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.055741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195623 Printed all double excitations greater than 0.041611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4624 % Double Excitation Contribution : 4.5376 % ||T1||/||T2|| : 4.5868 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 | 10 | | -0.250754 | | 2 3 | 2 1 | 11 | | 0.638683 | | 3 2 | 1 1 | 5 | | -0.250737 | | 3 2 | 2 1 | 6 | | 0.638640 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.055003 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.050413 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.044358 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.056949 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.050417 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.044361 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.056952 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.055007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042603 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.3689664434 10.0400876529 2 0.3740040265 10.1771672624 3 0.4757399687 12.9455430732 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.512558736611140 @@ 4 2 -106.507521153504129 @@ 4 3 -106.405785211317564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6383 % Double Excitation Contribution (+/-): 0.3094 % / 1.0523 % ||T1||/||T2|| : 8.5111 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 | 10 | | 0.637669 | | 2 3 | 2 1 | 11 | | 0.270674 | | 3 2 | 1 1 | 5 | | 0.637673 | | 3 2 | 2 1 | 6 | | 0.270675 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.024592 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.027653 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.024592 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.027653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5553 % Double Excitation Contribution (+/-): 0.3248 % / 1.1199 % ||T1||/||T2|| : 8.2595 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 | 10 | | 0.649151 | | 2 3 | 2 1 | 11 | | 0.249257 | | 3 2 | 1 1 | 5 | | -0.649149 | | 3 2 | 2 1 | 6 | | -0.249256 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.025837 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.028509 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.025837 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.028509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6247 % Double Excitation Contribution (+/-): 0.3164 % / 1.0589 % ||T1||/||T2|| : 8.4683 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 | 10 | | -0.283564 | | 2 3 | 2 1 | 11 | | 0.633492 | | 3 2 | 1 1 | 5 | | -0.283564 | | 3 2 | 2 1 | 6 | | 0.633493 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.026598 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.023487 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.023487 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.026598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023455 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -106.8815251800481292 Iter. 1: Coupled cluster CC3 energy : -106.8852211753372927 Iter. 2: Coupled cluster CC3 energy : -106.8847594670097436 Iter. 3: Coupled cluster CC3 energy : -106.8848501881976034 Iter. 4: Coupled cluster CC3 energy : -106.8848812870115239 Iter. 5: Coupled cluster CC3 energy : -106.8848875774024236 Iter. 6: Coupled cluster CC3 energy : -106.8848863962082731 Iter. 7: Coupled cluster CC3 energy : -106.8848861261319598 Iter. 8: Coupled cluster CC3 energy : -106.8848861832359489 Iter. 9: Coupled cluster CC3 energy : -106.8848861485393513 Iter. 10: Coupled cluster CC3 energy : -106.8848861971331132 Iter. 11: Coupled cluster CC3 energy : -106.8848861963704735 CC3 energy converged to within 0.10D-07 is -106.884886196370 Final 2-norm of the CC vector function: 4.90533732D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6795241783 Total RSTAR energy: -106.8815251800 Total CC3 energy: -106.8848861964 +--------------------------------------------+ ! 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: 1334 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= 0.373140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2276150440 6.1937204145 2 0.3214085524 8.7459716066 3 0.3741253820 10.1804695112 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.657271152360579 @@ 1 2 -106.563477644011968 @@ 1 3 -106.510760814409934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9671 % Double Excitation Contribution : 9.0329 % ||T1||/||T2|| : 3.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.840849 | | 1 1 | 2 2 | 14 | | -0.327486 | | 1 1 | 3 2 | 15 | | -0.275392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.082864 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064321 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.061110 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096873 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.090882 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096873 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.090882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.190753 Printed all double excitations greater than 0.060110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8213 % Double Excitation Contribution : 8.1787 % ||T1||/||T2|| : 3.3507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.273623 | | 1 1 | 2 2 | 14 | | 0.859790 | | 1 1 | 3 2 | 15 | | -0.252890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.070804 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.062699 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.063623 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.084634 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.089565 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.084634 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.089565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191647 Printed all double excitations greater than 0.057197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0690 % Double Excitation Contribution : 6.9310 % ||T1||/||T2|| : 3.6644 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 | 25 | | 0.631787 | | 2 2 | 2 1 | 26 | | 0.240516 | | 3 3 | 1 1 | 30 | | -0.631788 | | 3 3 | 2 1 | 31 | | -0.240516 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083427 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.075007 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.056883 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.056883 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083427 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.075007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192945 Printed all double excitations greater than 0.052654 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= 0.374125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227614 6.193696 2 0.321410 8.746011 3 0.374126 10.180496 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.510759832419126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9671 % Double Excitation Contribution : 9.0329 % ||T1||/||T2|| : 3.1734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.840850 | | 1 1 | 2 2 | 14 | | -0.327481 | | 1 1 | 3 2 | 15 | | -0.275393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.082864 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064321 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.061110 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096873 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.090882 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096873 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.090882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.190753 Printed all double excitations greater than 0.060110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8213 % Double Excitation Contribution : 8.1787 % ||T1||/||T2|| : 3.3507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.273620 | | 1 1 | 2 2 | 14 | | 0.859791 | | 1 1 | 3 2 | 15 | | -0.252889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.070805 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.062699 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.063623 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.084634 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.089565 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.084634 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.089565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191647 Printed all double excitations greater than 0.057197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0690 % Double Excitation Contribution : 6.9310 % ||T1||/||T2|| : 3.6644 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 | 25 | | 0.631787 | | 2 2 | 2 1 | 26 | | 0.240516 | | 3 3 | 1 1 | 30 | | -0.631788 | | 3 3 | 2 1 | 31 | | -0.240516 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083427 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.075007 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.056883 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.056883 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083427 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.075007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192945 Printed all double excitations greater than 0.052654 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= 0.321410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227823 6.199382 2 0.321534 8.749387 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= 0.321534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227823 6.199381 2 0.321534 8.749393 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.563351910131800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1671 % Double Excitation Contribution : 8.8329 % ||T1||/||T2|| : 3.2127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.841639 | | 1 1 | 2 2 | 14 | | -0.328288 | | 1 1 | 3 2 | 15 | | -0.275440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.080939 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.063581 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.061174 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.095346 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.089935 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.095346 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.089935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9776 % Double Excitation Contribution : 8.0224 % ||T1||/||T2|| : 3.3860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.274421 | | 1 1 | 2 2 | 14 | | 0.860335 | | 1 1 | 3 2 | 15 | | -0.253214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.069476 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.062137 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.063670 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.083361 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.088735 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.083361 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.088735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191810 Printed all double excitations greater than 0.056648 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228143 6.208077 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228143 6.208079 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.656743501665332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4850 % Double Excitation Contribution : 8.5150 % ||T1||/||T2|| : 3.2778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.842896 | | 1 1 | 2 2 | 14 | | -0.329310 | | 1 1 | 3 2 | 15 | | -0.275726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.077867 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.062316 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.061278 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.092870 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.088378 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.092870 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.088378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191296 Printed all double excitations greater than 0.058361 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.361197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2255523917 6.1375927898 2 0.3167023538 8.6179094288 3 0.3637812941 9.8989925631 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.659333804679221 @@ 1 2 -106.568183842593157 @@ 1 3 -106.521104902236019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6030 % Double Excitation Contribution (+/-): 1.1468 % / 2.2501 % ||T1||/||T2|| : 5.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.858524 | | 1 1 | 2 2 | 14 | | -0.360326 | | 1 1 | 3 2 | 15 | | -0.278773 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042916 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049906 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.039429 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046300 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042916 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049906 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.039429 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8877 % Double Excitation Contribution (+/-): 1.0840 % / 2.0283 % ||T1||/||T2|| : 5.5795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.287997 | | 1 1 | 2 2 | 14 | | 0.870380 | | 1 1 | 3 2 | 15 | | -0.286567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.035452 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.038295 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.042678 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037708 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045448 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.038295 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.042678 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037708 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8091 % Double Excitation Contribution (+/-): 0.9535 % / 1.2375 % ||T1||/||T2|| : 6.6815 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 | 25 | | 0.612906 | | 2 2 | 2 1 | 26 | | 0.294904 | | 3 3 | 1 1 | 30 | | 0.613630 | | 3 3 | 2 1 | 31 | | 0.295214 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.031530 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.031766 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.032790 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.032815 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.031568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029604 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= 0.363781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225539 6.137218 2 0.316694 8.617689 3 0.363798 9.899455 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.521087911985518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5989 % Double Excitation Contribution (+/-): 1.1483 % / 2.2529 % ||T1||/||T2|| : 5.3294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.858519 | | 1 1 | 2 2 | 14 | | -0.360271 | | 1 1 | 3 2 | 15 | | -0.278790 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042952 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049946 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.039451 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046326 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042952 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049946 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.039451 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196569 Printed all double excitations greater than 0.036884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8844 % Double Excitation Contribution (+/-): 1.0853 % / 2.0304 % ||T1||/||T2|| : 5.5764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.287918 | | 1 1 | 2 2 | 14 | | 0.870388 | | 1 1 | 3 2 | 15 | | -0.286550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.035478 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.038325 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.042708 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037729 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045469 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.038326 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.042708 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037729 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8091 % Double Excitation Contribution (+/-): 0.9535 % / 1.2375 % ||T1||/||T2|| : 6.6815 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 | 25 | | 0.612907 | | 2 2 | 2 1 | 26 | | 0.294905 | | 3 3 | 1 1 | 30 | | 0.613632 | | 3 3 | 2 1 | 31 | | 0.295215 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.031530 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.031766 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.032790 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.032816 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.031568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029604 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= 0.316694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225658 6.140466 2 0.316753 8.619294 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.568132967288548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6723 % Double Excitation Contribution (+/-): 1.1190 % / 2.2087 % ||T1||/||T2|| : 5.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.858649 | | 1 1 | 2 2 | 14 | | -0.361000 | | 1 1 | 3 2 | 15 | | -0.278655 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042228 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049240 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.039001 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.045876 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042228 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049240 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.039001 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.045876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9456 % Double Excitation Contribution (+/-): 1.0605 % / 1.9940 % ||T1||/||T2|| : 5.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.288865 | | 1 1 | 2 2 | 14 | | 0.870314 | | 1 1 | 3 2 | 15 | | -0.286914 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.035055 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.037735 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.042132 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037355 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045088 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.037736 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.042132 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037355 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034954 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225864 6.146059 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225866 6.146114 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.659020655698782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7984 % Double Excitation Contribution (+/-): 1.0683 % / 2.1333 % ||T1||/||T2|| : 5.4986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.858828 | | 1 1 | 2 2 | 14 | | -0.362124 | | 1 1 | 3 2 | 15 | | -0.278604 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040958 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.048009 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.038195 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.045086 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040958 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.048009 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.038195 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.045086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035786 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.389433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2985711968 8.1245355498 2 0.3057083605 8.3187476547 3 0.3911539785 10.6438411936 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.586314999582200 @@ 2 2 -106.579177835837214 @@ 2 3 -106.493732217893978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1044 % Double Excitation Contribution : 7.8956 % ||T1||/||T2|| : 3.4155 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 | 11 | | 0.837146 | | 1 2 | 2 1 | 12 | | -0.336962 | | 1 2 | 3 1 | 13 | | -0.256666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.056464 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102047 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.096559 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.056743 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087584 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.080425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4930 % Double Excitation Contribution : 8.5070 % ||T1||/||T2|| : 3.2795 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 | | 0.871564 | | 2 1 | 2 2 | 7 | | 0.338323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.059617 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.096477 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094571 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094030 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092662 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.072231 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.066241 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.062852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191304 Printed all double excitations greater than 0.058333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7417 % Double Excitation Contribution : 7.2583 % ||T1||/||T2|| : 3.5745 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 | 11 | | 0.285122 | | 1 2 | 2 1 | 12 | | 0.863791 | | 1 2 | 3 1 | 13 | | -0.260494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.062764 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.054978 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.090137 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099099 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.057600 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076897 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.080378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192605 Printed all double excitations greater than 0.053882 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= 0.391154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298569 8.124480 2 0.305702 8.318562 3 0.391153 10.643816 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.493733131894743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0997 % Double Excitation Contribution : 7.9003 % ||T1||/||T2|| : 3.4143 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 | 11 | | 0.837130 | | 1 2 | 2 1 | 12 | | -0.336939 | | 1 2 | 3 1 | 13 | | -0.256663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.056491 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102082 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.096577 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.056774 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087619 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.080445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4875 % Double Excitation Contribution : 8.5125 % ||T1||/||T2|| : 3.2783 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 | | 0.871523 | | 2 1 | 2 2 | 7 | | 0.338323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.059652 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.096517 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094598 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094072 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092690 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.072273 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.066269 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.062858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191298 Printed all double excitations greater than 0.058353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7376 % Double Excitation Contribution : 7.2624 % ||T1||/||T2|| : 3.5735 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 | 11 | | 0.285106 | | 1 2 | 2 1 | 12 | | 0.863780 | | 1 2 | 3 1 | 13 | | -0.260485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.062796 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.054999 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.090168 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099122 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.057604 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076928 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.080399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192601 Printed all double excitations greater than 0.053898 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= 0.305702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298664 8.127068 2 0.305917 8.324430 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= 0.305917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298664 8.127070 2 0.305917 8.324430 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.578969010489232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3102 % Double Excitation Contribution : 7.6898 % ||T1||/||T2|| : 3.4647 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 | 11 | | 0.838024 | | 1 2 | 2 1 | 12 | | -0.337451 | | 1 2 | 3 1 | 13 | | -0.256881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.100562 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.095605 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.055748 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.085874 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.079357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192156 Printed all double excitations greater than 0.055461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7531 % Double Excitation Contribution : 8.2469 % ||T1||/||T2|| : 3.3355 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 | | 0.872677 | | 2 1 | 2 2 | 7 | | 0.338947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.058034 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094336 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093197 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.091816 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091255 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.069964 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.064966 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.062928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.191576 Printed all double excitations greater than 0.057435 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298666 8.127124 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.586219877775164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3265 % Double Excitation Contribution : 7.6735 % ||T1||/||T2|| : 3.4687 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 | 11 | | 0.838072 | | 1 2 | 2 1 | 12 | | -0.337557 | | 1 2 | 3 1 | 13 | | -0.256879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.100430 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.095517 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.055762 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.085734 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.079266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192173 Printed all double excitations greater than 0.055402 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.385785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2956769970 8.0457803664 2 0.3038704651 8.2687359766 3 0.3878644338 10.5543281286 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.589209199407691 @@ 2 2 -106.581015731243355 @@ 2 3 -106.497021762605499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3376 % Double Excitation Contribution (+/-): 0.7249 % / 1.9375 % ||T1||/||T2|| : 6.0465 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 | 11 | | 0.844660 | | 1 2 | 2 1 | 12 | | -0.366234 | | 1 2 | 3 1 | 13 | | -0.258935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047789 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.047287 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038274 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044460 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.034844 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.040649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9101 % Double Excitation Contribution (+/-): 0.9610 % / 2.1289 % ||T1||/||T2|| : 5.6003 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 | | 0.884149 | | 2 1 | 2 2 | 7 | | 0.364453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046955 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039599 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047038 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.043182 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047578 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040832 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046929 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.035850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4579 % Double Excitation Contribution (+/-): 0.7116 % / 1.8305 % ||T1||/||T2|| : 6.1917 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 | 11 | | 0.320461 | | 1 2 | 2 1 | 12 | | 0.866549 | | 1 2 | 3 1 | 13 | | -0.272584 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044896 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046566 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.034077 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038406 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.033509 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.040648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031888 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= 0.387864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295693 8.046208 2 0.303861 8.268488 3 0.387861 10.554229 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.497025399859055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3374 % Double Excitation Contribution (+/-): 0.7250 % / 1.9376 % ||T1||/||T2|| : 6.0463 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 | 11 | | 0.844612 | | 1 2 | 2 1 | 12 | | -0.366188 | | 1 2 | 3 1 | 13 | | -0.258926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047787 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.047285 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038273 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044459 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.034843 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.040648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9074 % Double Excitation Contribution (+/-): 0.9619 % / 2.1307 % ||T1||/||T2|| : 5.5978 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 | | 0.884103 | | 2 1 | 2 2 | 7 | | 0.364443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046983 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039615 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047055 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.043206 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047605 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040848 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046943 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.035883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4560 % Double Excitation Contribution (+/-): 0.7123 % / 1.8317 % ||T1||/||T2|| : 6.1893 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 | 11 | | 0.320433 | | 1 2 | 2 1 | 12 | | 0.866549 | | 1 2 | 3 1 | 13 | | -0.272569 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044913 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046573 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.034094 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038424 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.033520 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.040658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031900 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= 0.303861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295717 8.046860 2 0.304026 8.272980 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= 0.304026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295718 8.046894 2 0.304028 8.273020 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.580858281911048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4180 % Double Excitation Contribution (+/-): 0.6979 % / 1.8841 % ||T1||/||T2|| : 6.1424 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 | 11 | | 0.845501 | | 1 2 | 2 1 | 12 | | -0.367005 | | 1 2 | 3 1 | 13 | | -0.259147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047065 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.046825 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.037406 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043651 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.034307 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.040149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0131 % Double Excitation Contribution (+/-): 0.9256 % / 2.0613 % ||T1||/||T2|| : 5.6991 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 | | 0.885049 | | 2 1 | 2 2 | 7 | | 0.365315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045881 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.038906 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046348 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042048 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046493 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040126 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046232 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.034704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034565 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295720 8.046951 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.589166177778267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4249 % Double Excitation Contribution (+/-): 0.6958 % / 1.8793 % ||T1||/||T2|| : 6.1509 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 | 11 | | 0.845545 | | 1 2 | 2 1 | 12 | | -0.367017 | | 1 2 | 3 1 | 13 | | -0.259116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046985 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.046774 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.037331 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043569 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.034259 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.040096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197408 Printed all double excitations greater than 0.032094 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.389433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2985711968 8.1245355498 2 0.3057083605 8.3187476547 3 0.3911539785 10.6438411936 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.586314999582214 @@ 3 2 -106.579177835837214 @@ 3 3 -106.493732217893978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1044 % Double Excitation Contribution : 7.8956 % ||T1||/||T2|| : 3.4155 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 | 13 | | 0.837146 | | 1 3 | 2 1 | 14 | | -0.336962 | | 1 3 | 3 1 | 15 | | -0.256666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087584 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.080425 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.056464 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102047 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.096559 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.056743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191942 Printed all double excitations greater than 0.056198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4930 % Double Excitation Contribution : 8.5070 % ||T1||/||T2|| : 3.2795 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 | | 0.871564 | | 3 1 | 2 2 | 7 | | 0.338323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094030 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092662 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.059617 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.096477 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094571 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.072231 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.066241 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.062852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191304 Printed all double excitations greater than 0.058333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7417 % Double Excitation Contribution : 7.2583 % ||T1||/||T2|| : 3.5745 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 | 13 | | 0.285122 | | 1 3 | 2 1 | 14 | | 0.863791 | | 1 3 | 3 1 | 15 | | -0.260494 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076897 | | 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.062764 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.080378 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.054978 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.090137 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099099 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.057600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192605 Printed all double excitations greater than 0.053882 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= 0.391154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298569 8.124480 2 0.305702 8.318562 3 0.391153 10.643816 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.493733131894743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0997 % Double Excitation Contribution : 7.9003 % ||T1||/||T2|| : 3.4143 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 | 13 | | 0.837130 | | 1 3 | 2 1 | 14 | | -0.336939 | | 1 3 | 3 1 | 15 | | -0.256663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087619 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.080445 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.056491 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102082 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.096577 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.056774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4875 % Double Excitation Contribution : 8.5125 % ||T1||/||T2|| : 3.2783 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 | | 0.871523 | | 3 1 | 2 2 | 7 | | 0.338323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094072 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092690 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.059652 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.096517 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094598 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.072273 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.066269 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.062858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.191298 Printed all double excitations greater than 0.058353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7376 % Double Excitation Contribution : 7.2624 % ||T1||/||T2|| : 3.5735 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 | 13 | | 0.285106 | | 1 3 | 2 1 | 14 | | 0.863780 | | 1 3 | 3 1 | 15 | | -0.260485 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076928 | | 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.062796 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.080399 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.054999 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.090168 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099122 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.057604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192601 Printed all double excitations greater than 0.053898 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= 0.305702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298664 8.127068 2 0.305917 8.324430 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= 0.305917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298664 8.127070 2 0.305917 8.324430 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.578969010489232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3102 % Double Excitation Contribution : 7.6898 % ||T1||/||T2|| : 3.4647 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 | 13 | | 0.838024 | | 1 3 | 2 1 | 14 | | -0.337451 | | 1 3 | 3 1 | 15 | | -0.256881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.085874 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.079357 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.100562 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.095605 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.055748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192156 Printed all double excitations greater than 0.055461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7531 % Double Excitation Contribution : 8.2469 % ||T1||/||T2|| : 3.3355 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 | | 0.872677 | | 3 1 | 2 2 | 7 | | 0.338947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.091816 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091255 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.058034 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094336 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093197 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.069964 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.064966 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.062928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.191576 Printed all double excitations greater than 0.057435 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298666 8.127124 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.586219877775164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3265 % Double Excitation Contribution : 7.6735 % ||T1||/||T2|| : 3.4687 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 | 13 | | 0.838072 | | 1 3 | 2 1 | 14 | | -0.337557 | | 1 3 | 3 1 | 15 | | -0.256879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.085734 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.079266 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.100430 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.095517 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.055762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192173 Printed all double excitations greater than 0.055402 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.385785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2956769970 8.0457803664 2 0.3038704651 8.2687359766 3 0.3878644338 10.5543281286 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.589209199407691 @@ 3 2 -106.581015731243355 @@ 3 3 -106.497021762605499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3376 % Double Excitation Contribution (+/-): 0.7249 % / 1.9375 % ||T1||/||T2|| : 6.0465 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 | 13 | | 0.844660 | | 1 3 | 2 1 | 14 | | -0.366234 | | 1 3 | 3 1 | 15 | | -0.258935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044460 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.040649 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047789 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.047287 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.034844 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9101 % Double Excitation Contribution (+/-): 0.9610 % / 2.1289 % ||T1||/||T2|| : 5.6003 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 | | 0.884149 | | 3 1 | 2 2 | 7 | | 0.364453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047578 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046929 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046955 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039599 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047038 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.035850 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.043182 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4579 % Double Excitation Contribution (+/-): 0.7116 % / 1.8305 % ||T1||/||T2|| : 6.1917 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 | 13 | | 0.320461 | | 1 3 | 2 1 | 14 | | 0.866549 | | 1 3 | 3 1 | 15 | | -0.272584 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038406 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.040648 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044896 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046566 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.034077 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.033509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031888 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= 0.387864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295693 8.046208 2 0.303861 8.268488 3 0.387861 10.554229 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.497025399859055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3374 % Double Excitation Contribution (+/-): 0.7250 % / 1.9376 % ||T1||/||T2|| : 6.0463 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 | 13 | | 0.844612 | | 1 3 | 2 1 | 14 | | -0.366188 | | 1 3 | 3 1 | 15 | | -0.258926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044459 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.040648 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047787 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.047285 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.034843 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9074 % Double Excitation Contribution (+/-): 0.9619 % / 2.1307 % ||T1||/||T2|| : 5.5978 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 | | 0.884103 | | 3 1 | 2 2 | 7 | | 0.364443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047605 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046943 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046983 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039615 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047055 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.035883 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.043206 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4560 % Double Excitation Contribution (+/-): 0.7123 % / 1.8317 % ||T1||/||T2|| : 6.1893 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 | 13 | | 0.320433 | | 1 3 | 2 1 | 14 | | 0.866549 | | 1 3 | 3 1 | 15 | | -0.272569 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038424 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.040658 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044913 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046573 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.034094 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.033520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031900 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= 0.303861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295717 8.046860 2 0.304026 8.272980 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= 0.304026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295718 8.046894 2 0.304028 8.273020 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.580858281911048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4180 % Double Excitation Contribution (+/-): 0.6979 % / 1.8841 % ||T1||/||T2|| : 6.1424 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 | 13 | | 0.845501 | | 1 3 | 2 1 | 14 | | -0.367005 | | 1 3 | 3 1 | 15 | | -0.259147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043651 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.040149 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047065 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.046825 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.034307 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.037406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0131 % Double Excitation Contribution (+/-): 0.9256 % / 2.0613 % ||T1||/||T2|| : 5.6991 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 | | 0.885049 | | 3 1 | 2 2 | 7 | | 0.365315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046493 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046232 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045881 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038906 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046348 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.034704 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042048 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034565 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295720 8.046951 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.589166177778267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4249 % Double Excitation Contribution (+/-): 0.6958 % / 1.8793 % ||T1||/||T2|| : 6.1509 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 | 13 | | 0.845545 | | 1 3 | 2 1 | 14 | | -0.367017 | | 1 3 | 3 1 | 15 | | -0.259116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043569 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.040096 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046985 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.046774 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.034259 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.037331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197408 Printed all double excitations greater than 0.032094 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.480783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3740246001 10.1777270972 2 0.3757257788 10.2240185254 3 0.4816188440 13.1055154068 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.510861596273614 @@ 4 2 -106.509160417538723 @@ 4 3 -106.403267352370548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3722 % Double Excitation Contribution : 7.6278 % ||T1||/||T2|| : 3.4799 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 | 10 | | 0.629437 | | 2 3 | 2 1 | 11 | | 0.239554 | | 3 2 | 1 1 | 5 | | 0.629437 | | 3 2 | 2 1 | 6 | | 0.239554 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071542 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071710 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064114 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.061776 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.064114 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.061776 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.071542 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192221 Printed all double excitations greater than 0.055237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5883 % Double Excitation Contribution : 7.4117 % ||T1||/||T2|| : 3.5344 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 | 10 | | -0.630850 | | 2 3 | 2 1 | 11 | | -0.238164 | | 3 2 | 1 1 | 5 | | 0.630850 | | 3 2 | 2 1 | 6 | | 0.238164 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070627 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071296 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064201 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.061870 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064201 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.061870 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070627 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192446 Printed all double excitations greater than 0.054449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7273 % Double Excitation Contribution : 7.2727 % ||T1||/||T2|| : 3.5707 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 | 10 | | -0.244450 | | 2 3 | 2 1 | 11 | | 0.630273 | | 3 2 | 1 1 | 5 | | -0.244443 | | 3 2 | 2 1 | 6 | | 0.630254 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.067448 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.068046 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.057314 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.072959 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.068048 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.057316 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.072961 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.067450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192590 Printed all double excitations greater than 0.053936 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= 0.481619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374025 10.177740 2 0.375726 10.224019 3 0.481619 13.105526 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.403266951959139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3724 % Double Excitation Contribution : 7.6276 % ||T1||/||T2|| : 3.4800 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 | 10 | | 0.629439 | | 2 3 | 2 1 | 11 | | 0.239553 | | 3 2 | 1 1 | 5 | | 0.629439 | | 3 2 | 2 1 | 6 | | 0.239553 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071539 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071706 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064110 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.061775 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.064110 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.061775 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.071539 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192221 Printed all double excitations greater than 0.055236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5883 % Double Excitation Contribution : 7.4117 % ||T1||/||T2|| : 3.5344 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 | 10 | | -0.630852 | | 2 3 | 2 1 | 11 | | -0.238165 | | 3 2 | 1 1 | 5 | | 0.630849 | | 3 2 | 2 1 | 6 | | 0.238164 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070626 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071296 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064201 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.061870 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064201 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.061870 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070627 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192446 Printed all double excitations greater than 0.054449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7252 % Double Excitation Contribution : 7.2748 % ||T1||/||T2|| : 3.5702 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 | 10 | | -0.244437 | | 2 3 | 2 1 | 11 | | 0.630272 | | 3 2 | 1 1 | 5 | | -0.244430 | | 3 2 | 2 1 | 6 | | 0.630253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.067450 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.068060 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.057320 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.072971 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.068062 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.057322 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.072973 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.067452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192588 Printed all double excitations greater than 0.053944 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= 0.375726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374124 10.180419 2 0.375809 10.226287 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.509077065541547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6159 % Double Excitation Contribution : 7.3841 % ||T1||/||T2|| : 3.5416 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 | 10 | | 0.630328 | | 2 3 | 2 1 | 11 | | 0.239722 | | 3 2 | 1 1 | 5 | | 0.630328 | | 3 2 | 2 1 | 6 | | 0.239722 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070170 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.070822 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062590 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060812 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062590 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060812 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070170 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.070822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192474 Printed all double excitations greater than 0.054347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8367 % Double Excitation Contribution : 7.1633 % ||T1||/||T2|| : 3.6000 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 | 10 | | -0.631714 | | 2 3 | 2 1 | 11 | | -0.238411 | | 3 2 | 1 1 | 5 | | 0.631714 | | 3 2 | 2 1 | 6 | | 0.238411 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069220 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.070397 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062651 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060886 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062651 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.060886 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.069220 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.070397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192704 Printed all double excitations greater than 0.053529 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374123 10.180414 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.510762848156830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6194 % Double Excitation Contribution : 7.3806 % ||T1||/||T2|| : 3.5424 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 | 10 | | 0.630331 | | 2 3 | 2 1 | 11 | | 0.239746 | | 3 2 | 1 1 | 5 | | 0.630331 | | 3 2 | 2 1 | 6 | | 0.239746 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070144 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.070807 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062566 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060795 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062566 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060795 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070144 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.070807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054335 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.475740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3706788611 10.0866849071 2 0.3751556515 10.2085045719 3 0.4772149800 12.9856801716 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.514207335301762 @@ 4 2 -106.509730544857575 @@ 4 3 -106.407671216367916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5208 % Double Excitation Contribution (+/-): 0.6408 % / 1.8383 % ||T1||/||T2|| : 6.2718 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 | 10 | | 0.634969 | | 2 3 | 2 1 | 11 | | 0.267298 | | 3 2 | 1 1 | 5 | | 0.634969 | | 3 2 | 2 1 | 6 | | 0.267298 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035360 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035770 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035360 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3881 % Double Excitation Contribution (+/-): 0.6792 % / 1.9327 % ||T1||/||T2|| : 6.1062 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 | 10 | | 0.645331 | | 2 3 | 2 1 | 11 | | 0.247722 | | 3 2 | 1 1 | 5 | | -0.645331 | | 3 2 | 2 1 | 6 | | -0.247722 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.036633 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036766 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.036633 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197371 Printed all double excitations greater than 0.032323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5643 % Double Excitation Contribution (+/-): 0.6596 % / 1.7761 % ||T1||/||T2|| : 6.3290 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 | 10 | | -0.274679 | | 2 3 | 2 1 | 11 | | 0.633019 | | 3 2 | 1 1 | 5 | | -0.274679 | | 3 2 | 2 1 | 6 | | 0.633019 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.033163 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032799 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032799 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.033163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031214 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= 0.477215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370690 10.086983 2 0.375167 10.208805 3 0.477225 12.985953 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.407661192395665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5209 % Double Excitation Contribution (+/-): 0.6408 % / 1.8383 % ||T1||/||T2|| : 6.2719 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 | 10 | | 0.634963 | | 2 3 | 2 1 | 11 | | 0.267312 | | 3 2 | 1 1 | 5 | | 0.634963 | | 3 2 | 2 1 | 6 | | 0.267312 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035360 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035769 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035360 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3881 % Double Excitation Contribution (+/-): 0.6792 % / 1.9327 % ||T1||/||T2|| : 6.1062 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 | 10 | | 0.645331 | | 2 3 | 2 1 | 11 | | 0.247722 | | 3 2 | 1 1 | 5 | | -0.645331 | | 3 2 | 2 1 | 6 | | -0.247722 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.036633 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036766 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.036633 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197371 Printed all double excitations greater than 0.032323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5643 % Double Excitation Contribution (+/-): 0.6596 % / 1.7761 % ||T1||/||T2|| : 6.3289 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 | 10 | | -0.274697 | | 2 3 | 2 1 | 11 | | 0.633012 | | 3 2 | 1 1 | 5 | | -0.274697 | | 3 2 | 2 1 | 6 | | 0.633012 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.033163 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032798 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032798 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.033163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031214 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= 0.375167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370722 10.087862 2 0.375225 10.210390 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.509661258786338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6132 % Double Excitation Contribution (+/-): 0.6106 % / 1.7762 % ||T1||/||T2|| : 6.3951 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 | 10 | | 0.635232 | | 2 3 | 2 1 | 11 | | 0.267474 | | 3 2 | 1 1 | 5 | | 0.635232 | | 3 2 | 2 1 | 6 | | 0.267474 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034658 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035313 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034658 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.030899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4840 % Double Excitation Contribution (+/-): 0.6472 % / 1.8688 % ||T1||/||T2|| : 6.2246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.645715 | | 2 3 | 2 1 | 11 | | 0.247677 | | 3 2 | 1 1 | 5 | | -0.645715 | | 3 2 | 2 1 | 6 | | -0.247677 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035924 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036304 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035924 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031724 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370720 10.087817 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.514165733146839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6167 % Double Excitation Contribution (+/-): 0.6095 % / 1.7738 % ||T1||/||T2|| : 6.3998 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 | 10 | | 0.635245 | | 2 3 | 2 1 | 11 | | 0.267480 | | 3 2 | 1 1 | 5 | | 0.635245 | | 3 2 | 2 1 | 6 | | 0.267480 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034622 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035291 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034622 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030876 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.6795241783 Total MP2 energy: -106.8808897297 Total CC2 energy: -106.8844572951 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1920560 | 5.22611 | 42151.416 | 92.26 | | ^1A1 | 2 | 0.2827530 | 7.69410 | 62057.113 | 92.65 | | ^1A1 | 3 | 0.3460316 | 9.41600 | 75945.157 | 91.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1917651 | 5.21819 | 42087.579 | 97.11 | | ^3A1 | 2 | 0.2799238 | 7.61711 | 61436.162 | 97.14 | | ^3A1 | 3 | 0.3390313 | 9.22551 | 74408.775 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2687387 | 7.31275 | 58981.324 | 92.28 | | ^1B1 | 2 | 0.2727198 | 7.42108 | 59855.074 | 92.89 | | ^1B1 | 3 | 0.3628233 | 9.87292 | 79630.508 | 93.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2673496 | 7.27495 | 58676.460 | 97.08 | | ^3B1 | 2 | 0.2715821 | 7.39012 | 59605.371 | 97.56 | | ^3B1 | 3 | 0.3598834 | 9.79293 | 78985.276 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2687387 | 7.31275 | 58981.324 | 92.28 | | ^1B2 | 2 | 0.2727198 | 7.42108 | 59855.074 | 92.89 | | ^1B2 | 3 | 0.3628233 | 9.87292 | 79630.508 | 93.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2673496 | 7.27495 | 58676.460 | 97.08 | | ^3B2 | 2 | 0.2715821 | 7.39012 | 59605.371 | 97.56 | | ^3B2 | 3 | 0.3598834 | 9.79293 | 78985.276 | 97.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3471020 | 9.44513 | 76180.080 | 93.02 | | ^1A2 | 2 | 0.3485582 | 9.48475 | 76499.674 | 93.25 | | ^1A2 | 3 | 0.4591064 | 12.49292 | 100762.218 | 93.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3447878 | 9.38215 | 75672.175 | 97.59 | | ^3A2 | 2 | 0.3480883 | 9.47197 | 76396.561 | 97.46 | | ^3A2 | 3 | 0.4546268 | 12.37102 | 99779.041 | 97.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6924013113 2 ^1A1 -106.6017042813 3 ^1A1 -106.5384256972 1 ^3A1 -106.6926921716 2 ^3A1 -106.6045335409 3 ^3A1 -106.5454259684 1 ^1B1 -106.6157186078 2 ^1B1 -106.6117375087 3 ^1B1 -106.5216339995 1 ^3B1 -106.6171076698 2 ^3B1 -106.6128752382 3 ^3B1 -106.5245738935 1 ^1B2 -106.6157186078 2 ^1B2 -106.6117375087 3 ^1B2 -106.5216339995 1 ^3B2 -106.6171076698 2 ^3B2 -106.6128752382 3 ^3B2 -106.5245738935 1 ^1A2 -106.5373553091 2 ^1A2 -106.5358991323 3 ^1A2 -106.4253508458 1 ^3A2 -106.5396694929 2 ^3A2 -106.5363689490 3 ^3A2 -106.4298305306 Total SCF energy: -106.6795241783 Total RSTAR energy: -106.8844572951 Total CCSD energy: -106.8815251800 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2306289 | 6.27573 | 50617.199 | 95.38 | | ^1A1 | 2 | 0.3226972 | 8.78104 | 70823.851 | 95.57 | | ^1A1 | 3 | 0.3731398 | 10.15365 | 81894.721 | 95.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2268537 | 6.17300 | 49788.623 | 98.37 | | ^3A1 | 2 | 0.3162685 | 8.60610 | 69412.917 | 98.43 | | ^3A1 | 3 | 0.3611968 | 9.82867 | 79273.537 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2983177 | 8.11764 | 65473.163 | 95.37 | | ^1B1 | 2 | 0.3070777 | 8.35601 | 67395.774 | 95.42 | | ^1B1 | 3 | 0.3894333 | 10.59702 | 85470.733 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2942479 | 8.00689 | 64579.948 | 98.55 | | ^3B1 | 2 | 0.3044692 | 8.28503 | 66823.269 | 98.44 | | ^3B1 | 3 | 0.3857853 | 10.49775 | 84670.077 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2983177 | 8.11764 | 65473.163 | 95.37 | | ^1B2 | 2 | 0.3070777 | 8.35601 | 67395.774 | 95.42 | | ^1B2 | 3 | 0.3894333 | 10.59702 | 85470.733 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2942479 | 8.00689 | 64579.948 | 98.55 | | ^3B2 | 2 | 0.3044692 | 8.28503 | 66823.269 | 98.44 | | ^3B2 | 3 | 0.3857853 | 10.49775 | 84670.077 | 98.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3731393 | 10.15364 | 81894.603 | 95.43 | | ^1A2 | 2 | 0.3746889 | 10.19580 | 82234.704 | 95.67 | | ^1A2 | 3 | 0.4807830 | 13.08277 | 105519.677 | 95.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3689664 | 10.04009 | 80978.773 | 98.64 | | ^3A2 | 2 | 0.3740040 | 10.17717 | 82084.395 | 98.56 | | ^3A2 | 3 | 0.4757400 | 12.94554 | 104412.853 | 98.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6508962477 2 ^1A1 -106.5588279698 3 ^1A1 -106.5083853717 1 ^3A1 -106.6546715206 2 ^3A1 -106.5652566545 3 ^3A1 -106.5203283656 1 ^1B1 -106.5832074943 2 ^1B1 -106.5744474360 3 ^1B1 -106.4920918645 1 ^3B1 -106.5872772845 2 ^3B1 -106.5770559615 3 ^3B1 -106.4957399193 1 ^1B2 -106.5832074943 2 ^1B2 -106.5744474360 3 ^1B2 -106.4920918645 1 ^3B2 -106.5872772845 2 ^3B2 -106.5770559615 3 ^3B2 -106.4957399193 1 ^1A2 -106.5083859097 2 ^1A2 -106.5068362972 3 ^1A2 -106.4007421530 1 ^3A2 -106.5125587366 2 ^3A2 -106.5075211535 3 ^3A2 -106.4057852113 Total SCF energy: -106.6795241783 Total RSTAR energy: -106.8815251800 Total CC3 energy: -106.8848861964 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2281427 | 6.20808 | 50071.533 | 91.48 | | ^1A1 | 2 | 0.3215343 | 8.74939 | 70568.618 | 91.98 | | ^1A1 | 3 | 0.3741264 | 10.18050 | 82111.245 | 93.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2258655 | 6.14611 | 49571.756 | 96.80 | | ^3A1 | 2 | 0.3167532 | 8.61929 | 69519.298 | 96.95 | | ^3A1 | 3 | 0.3637983 | 9.89945 | 79844.494 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2986663 | 8.12712 | 65549.680 | 92.33 | | ^1B1 | 2 | 0.3059172 | 8.32443 | 67141.061 | 91.75 | | ^1B1 | 3 | 0.3911531 | 10.64382 | 85848.174 | 92.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2957200 | 8.04695 | 64903.041 | 97.42 | | ^3B1 | 2 | 0.3040279 | 8.27302 | 66726.414 | 97.01 | | ^3B1 | 3 | 0.3878608 | 10.55423 | 85125.605 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2986663 | 8.12712 | 65549.680 | 92.33 | | ^1B2 | 2 | 0.3059172 | 8.32443 | 67141.061 | 91.75 | | ^1B2 | 3 | 0.3911531 | 10.64382 | 85848.174 | 92.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2957200 | 8.04695 | 64903.041 | 97.42 | | ^3B2 | 2 | 0.3040279 | 8.27302 | 66726.414 | 97.01 | | ^3B2 | 3 | 0.3878608 | 10.55423 | 85125.605 | 97.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3741233 | 10.18041 | 82110.583 | 92.62 | | ^1A2 | 2 | 0.3758091 | 10.22629 | 82480.570 | 92.84 | | ^1A2 | 3 | 0.4816192 | 13.10553 | 105703.205 | 92.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3707205 | 10.08782 | 81363.736 | 97.62 | | ^3A2 | 2 | 0.3752249 | 10.21039 | 82352.354 | 97.48 | | ^3A2 | 3 | 0.4772250 | 12.98595 | 104738.781 | 97.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6567435017 2 ^1A1 -106.5633519101 3 ^1A1 -106.5107598324 1 ^3A1 -106.6590206557 2 ^3A1 -106.5681329673 3 ^3A1 -106.5210879120 1 ^1B1 -106.5862198778 2 ^1B1 -106.5789690105 3 ^1B1 -106.4937331319 1 ^3B1 -106.5891661778 2 ^3B1 -106.5808582819 3 ^3B1 -106.4970253999 1 ^1B2 -106.5862198778 2 ^1B2 -106.5789690105 3 ^1B2 -106.4937331319 1 ^3B2 -106.5891661778 2 ^3B2 -106.5808582819 3 ^3B2 -106.4970253999 1 ^1A2 -106.5107628482 2 ^1A2 -106.5090770655 3 ^1A2 -106.4032669520 1 ^3A2 -106.5141657331 2 ^3A2 -106.5096612588 3 ^3A2 -106.4076611924 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 594.957 100.905 Date and time (Linux) : Wed Oct 9 16:46:33 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 55 seconds Total wall time used in DALTON: 1 minute 41 seconds Date and time (Linux) : Wed Oct 9 16:46:33 2019 Host name : nazare062.cluster