************************************************************************ *************** 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 16:44:57 2019 Host name : nazare066.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 2.100 ******************************************************************* *********** 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 0.56636347 Isotope 1 3 : 0.00000000 0.00000000 -1.53363653 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 -1.5336365256 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.327525 0.000000 1.000000 0.000000 IC 6.327525 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79869.93 MHz ( 2.664174 cm-1) @ Nuclear repulsion energy : 12.857142857143 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 0.49636169 1.26162550 4.20832969 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 -26.383409 -2.629081 -1.527804 -0.663935 -0.180053 -0.104918 Huckel EWMO eigenvalues for symmetry : 2 -0.740977 -0.119023 Huckel EWMO eigenvalues for symmetry : 3 -0.740977 -0.119023 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:44:57 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -106.653815920 1.51D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.966186 @ MULPOP Li 0.63; F -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.736561542 6.15D-01 -8.27D-02 4 1 1 0 Virial theorem: -V/T = 1.995500 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.753577997 1.17D-01 -1.70D-02 4 1 1 0 Virial theorem: -V/T = 1.985687 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.755734316 3.34D-02 -2.16D-03 4 1 1 0 Virial theorem: -V/T = 1.986897 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.755990755 6.49D-03 -2.56D-04 4 1 1 0 Virial theorem: -V/T = 1.986798 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.756001658 1.29D-03 -1.09D-05 4 1 1 0 Virial theorem: -V/T = 1.986785 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.756001897 2.72D-04 -2.39D-07 4 1 1 0 Virial theorem: -V/T = 1.986803 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.756001906 3.54D-05 -8.57D-09 4 1 1 0 Virial theorem: -V/T = 1.986800 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.756001906 4.28D-06 -2.57D-10 4 1 1 0 Virial theorem: -V/T = 1.986800 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.756001906 9.77D-07 -2.74D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.756001906032 9.77D-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 -26.12205057 -2.44154678 -1.41304727 -0.51759519 0.00948136 0.08306527 0.15575534 0.32432469 0.37739669 0.51237757 0.78385130 1.88715342 2.44325003 4.09383910 4.10029750 8.34721272 2 B1 -0.53379594 0.05394524 0.22859412 0.45098457 1.84644412 4.05852452 3 B2 -0.53379594 0.05394524 0.22859412 0.45098457 1.84644412 4.05852452 4 A2 0.37739669 4.10029750 E(LUMO) : 0.00948136 au (symmetry 1) - E(HOMO) : -0.51759519 au (symmetry 1) ------------------------------------------ gap : 0.52707655 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.756001906032 @ Nuclear repulsion: 12.857142857143 @ Electronic energy: -119.613144763175 @ Final gradient norm: 0.000000976563 Date and time (Linux) : Wed Oct 9 16:44:57 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0007 0.9668 0.3010 -0.3746 0.1381 -0.1993 0.2528 2 Li :s 0.0017 0.0033 0.0651 -0.2509 0.0543 -0.2690 0.9155 3 Li :s -0.0002 -0.0028 0.0062 -0.0710 -0.9282 0.5867 -1.4918 4 Li :pz 0.0007 -0.0022 -0.0480 0.0602 0.1024 -0.4274 -0.7636 5 Li :pz -0.0002 0.0011 0.0115 -0.0587 0.4969 1.0522 0.3637 6 Li :dxx -0.0003 -0.0011 -0.0200 0.0739 0.0197 0.0818 0.1448 7 Li :dyy -0.0003 -0.0011 -0.0200 0.0739 0.0197 0.0818 0.1448 8 Li :dzz -0.0001 -0.0004 -0.0289 0.0479 -0.0017 -0.0369 0.2338 9 F :s 1.0007 -0.0033 0.0095 -0.0004 -0.0056 -0.0115 -0.0166 10 F :s 0.0050 0.1290 -0.9410 -0.0340 0.0155 -0.1090 -0.0317 11 F :s -0.0028 -0.0236 -0.0380 0.0273 0.0675 0.1283 0.1858 12 F :pz -0.0005 -0.0794 0.0527 -0.9950 0.0259 -0.0801 0.0492 13 F :pz 0.0005 0.0225 0.0196 -0.0555 -0.0236 -0.0443 -0.1457 16 F :dzz -0.0006 0.0056 -0.0053 0.0106 0.0005 -0.0033 -0.0042 Orbital 8 9 10 11 12 13 14 1 Li :s -0.3754 0.0000 0.4791 -1.5324 0.8135 -1.1126 0.1806 2 Li :s -0.8173 0.0000 1.0956 -5.2102 1.4440 -2.2992 0.0553 3 Li :s 0.7212 -0.0000 -0.5561 -0.1157 -0.1455 0.3750 0.0351 4 Li :pz -0.7859 -0.0000 1.3750 -0.4819 -0.2321 -1.0625 0.0043 5 Li :pz 0.4561 0.0000 -0.4595 0.2111 -0.0275 0.3319 -0.0131 6 Li :dxx -0.2549 -0.4997 -0.2725 1.3201 -0.2135 0.4114 -0.0183 7 Li :dyy -0.2549 0.4997 -0.2725 1.3201 -0.2135 0.4114 -0.0183 8 Li :dzz 0.3289 -0.0000 0.6730 1.2349 -0.5848 0.0819 -0.0475 9 F :s 0.0048 0.0000 0.0670 -0.0252 -0.0303 -0.7566 0.0373 10 F :s 0.1768 0.0000 -0.1110 0.0239 -0.1305 -3.0630 0.1865 11 F :s 0.1046 -0.0000 -1.3495 0.7095 0.2755 4.9573 -0.1733 12 F :pz -0.1640 -0.0000 -0.1203 -0.0793 -1.3771 0.0642 -0.1128 13 F :pz -0.1145 0.0000 -0.0848 -0.4031 2.1149 -0.2986 0.1937 14 F :dxx -0.0018 -0.0050 0.0236 -0.0084 -0.0229 -0.1411 0.2826 15 F :dyy -0.0018 0.0050 0.0236 -0.0084 -0.0229 -0.1411 0.2826 16 F :dzz 0.0046 -0.0000 0.0216 0.0023 0.0177 -0.1668 -0.5885 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1629 0.1238 -1.2255 0.7028 -0.6036 0.1200 2 Li :px 0.0345 -1.0664 0.7086 -0.2545 0.1852 -0.0606 3 Li :dxz -0.0419 0.0963 0.3351 1.1325 -0.4800 0.0356 4 F :px -0.8956 0.0948 0.2079 -0.2970 -1.4145 0.0667 5 F :px -0.0453 -0.0196 0.0663 -0.4502 2.1163 -0.1119 6 F :dxz 0.0166 -0.0009 0.0037 0.0041 0.0190 1.0019 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1629 0.1238 -1.2255 0.7028 -0.6036 0.1200 2 Li :py 0.0345 -1.0664 0.7086 -0.2545 0.1852 -0.0606 3 Li :dyz -0.0419 0.0963 0.3351 1.1325 -0.4800 0.0356 4 F :py -0.8956 0.0948 0.2079 -0.2970 -1.4145 0.0667 5 F :py -0.0453 -0.0196 0.0663 -0.4502 2.1163 -0.1119 6 F :dyz 0.0166 -0.0009 0.0037 0.0041 0.0190 1.0019 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9994 -0.0675 2 F :dxy -0.0100 1.0016 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:44:57 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1221 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4415 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 : -106.9587233788742111 Iter. 1: Coupled cluster CC2 energy : -106.9585089443180124 Iter. 2: Coupled cluster CC2 energy : -106.9612010791689727 Iter. 3: Coupled cluster CC2 energy : -106.9620930719860752 Iter. 4: Coupled cluster CC2 energy : -106.9621249805852727 Iter. 5: Coupled cluster CC2 energy : -106.9621196597706216 Iter. 6: Coupled cluster CC2 energy : -106.9621328054431331 Iter. 7: Coupled cluster CC2 energy : -106.9621360096649028 Iter. 8: Coupled cluster CC2 energy : -106.9621344777396814 Iter. 9: Coupled cluster CC2 energy : -106.9621343315394597 Iter. 10: Coupled cluster CC2 energy : -106.9621344711958244 Iter. 11: Coupled cluster CC2 energy : -106.9621344286848483 Iter. 12: Coupled cluster CC2 energy : -106.9621344105590168 Iter. 13: Coupled cluster CC2 energy : -106.9621344309232995 Iter. 14: Coupled cluster CC2 energy : -106.9621344247096175 CC2 energy converged to within 0.10D-07 is -106.962134424710 Final 2-norm of the CC vector function: 5.17866756D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7560019060 Total MP2 energy: -106.9587233789 Total CC2 energy: -106.9621344247 +--------------------------------------------+ ! 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. 25 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2040929128 5.5536506652 2 0.2945107930 8.0140463423 3 0.3364530457 9.1553530944 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.758041511893879 @@ 1 2 -106.667623631709859 @@ 1 3 -106.625681379036152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4261 % Double Excitation Contribution : 7.5739 % ||T1||/||T2|| : 3.4933 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 | | 0.872905 | | 1 1 | 2 2 | 14 | | -0.302880 | | 1 1 | 3 2 | 15 | | -0.240522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.065514 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.069438 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.068236 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.087467 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.084878 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057506 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.087467 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.084878 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.192277 Printed all double excitations greater than 0.055041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7673 % Double Excitation Contribution : 7.2327 % ||T1||/||T2|| : 3.5814 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 | | 0.258645 | | 1 1 | 2 2 | 14 | | 0.887858 | | 1 1 | 3 2 | 15 | | -0.212245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.064324 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.062540 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.069364 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.076621 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.086973 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.059146 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.076621 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.086973 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.059146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192632 Printed all double excitations greater than 0.053787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5225 % Double Excitation Contribution : 6.4775 % ||T1||/||T2|| : 3.7997 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 | | 0.651729 | | 2 2 | 2 1 | 26 | | 0.195106 | | 3 3 | 1 1 | 30 | | -0.651729 | | 3 3 | 2 1 | 31 | | -0.195106 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.077330 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.069550 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.059060 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.059060 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.077330 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.069550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193414 Printed all double excitations greater than 0.050902 -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2035920385 5.5400211819 2 0.2915663118 7.9339229328 3 0.3288488048 8.9484311753 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.758542386201995 @@ 1 2 -106.670568112920819 @@ 1 3 -106.633285619875252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0564 % Double Excitation Contribution (+/-): 1.0630 % / 1.8806 % ||T1||/||T2|| : 5.7421 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 | | 0.889337 | | 1 1 | 2 2 | 14 | | -0.323230 | | 1 1 | 3 2 | 15 | | -0.243179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.034516 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.034740 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.038505 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044731 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.039125 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.043199 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.038505 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044731 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.039125 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.043199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1603 % Double Excitation Contribution (+/-): 1.0577 % / 1.7820 % ||T1||/||T2|| : 5.8494 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 | | 0.270863 | | 1 1 | 2 2 | 14 | | 0.898791 | | 1 1 | 3 2 | 15 | | -0.235423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.034931 | | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.036021 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.035455 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.038755 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.038515 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.043856 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.035455 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.038755 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.038515 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.043856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8072 % Double Excitation Contribution (+/-): 0.8886 % / 1.3042 % ||T1||/||T2|| : 6.6787 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 | | 0.643046 | | 2 2 | 2 1 | 26 | | 0.244001 | | 3 3 | 1 1 | 30 | | 0.643046 | | 3 3 | 2 1 | 31 | | 0.244001 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032688 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.032765 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.029996 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.029996 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029616 ******************************************************************************* -------------------------- 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 0.2625549724 7.1444842289 2 0.2799059863 7.6166293348 3 0.3531008706 9.6083634540 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.699579452356616 @@ 2 2 -106.682228438447893 @@ 2 3 -106.609033554138577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9729 % Double Excitation Contribution : 7.0271 % ||T1||/||T2|| : 3.6374 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 | | 0.874653 | | 1 2 | 2 1 | 12 | | -0.311397 | | 1 2 | 3 1 | 13 | | -0.231388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.060158 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.100733 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.089960 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.056338 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.056860 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.083620 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.078070 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.054688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.192845 Printed all double excitations greater than 0.053018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4203 % Double Excitation Contribution : 7.5797 % ||T1||/||T2|| : 3.4919 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 | | 0.918007 | | 2 1 | 2 2 | 7 | | 0.267799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.059987 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.089375 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092744 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060509 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.086902 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091146 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.067365 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.070857 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.071824 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.192271 Printed all double excitations greater than 0.055062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3373 % Double Excitation Contribution : 6.6627 % ||T1||/||T2|| : 3.7429 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 | | 0.267129 | | 1 2 | 2 1 | 12 | | 0.887890 | | 1 2 | 3 1 | 13 | | -0.219853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.057886 | | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.053706 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.056553 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.057462 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.084189 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.094843 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.057557 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.072165 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.079969 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.052373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193223 Printed all double excitations greater than 0.051624 ******************************************************************************* -------------------------- 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 0.2613085365 7.1105669844 2 0.2787491736 7.5851508608 3 0.3500452622 9.5252161205 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.700825888196036 @@ 2 2 -106.683385251117002 @@ 2 3 -106.612089162514806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5844 % Double Excitation Contribution (+/-): 0.7433 % / 1.6723 % ||T1||/||T2|| : 6.3559 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 | | 0.885349 | | 1 2 | 2 1 | 12 | | -0.337730 | | 1 2 | 3 1 | 13 | | -0.231328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045300 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.044891 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.036476 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042187 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.036252 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.039441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0849 % Double Excitation Contribution (+/-): 1.0115 % / 1.9036 % ||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 | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.933087 | | 2 1 | 2 2 | 7 | | 0.289869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | -0.035507 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.044205 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.042553 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046724 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.040309 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.044076 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042082 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046223 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.036155 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.036596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5887 % Double Excitation Contribution (+/-): 0.7501 % / 1.6612 % ||T1||/||T2|| : 6.3618 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 | | 0.296711 | | 1 2 | 2 1 | 12 | | 0.892482 | | 1 2 | 3 1 | 13 | | -0.230821 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.042057 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.044226 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033047 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035997 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035444 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.040001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031056 ******************************************************************************* -------------------------- 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 0.2625549724 7.1444842289 2 0.2799059863 7.6166293348 3 0.3531008706 9.6083634540 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.699579452356616 @@ 3 2 -106.682228438447893 @@ 3 3 -106.609033554138577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9729 % Double Excitation Contribution : 7.0271 % ||T1||/||T2|| : 3.6374 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 | | 0.874653 | | 1 3 | 2 1 | 14 | | -0.311397 | | 1 3 | 3 1 | 15 | | -0.231388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.083620 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.078070 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.060158 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.100733 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.089960 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.056338 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.056860 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.054688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.192845 Printed all double excitations greater than 0.053018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4203 % Double Excitation Contribution : 7.5797 % ||T1||/||T2|| : 3.4919 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 | | 0.918007 | | 3 1 | 2 2 | 7 | | 0.267799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.086902 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091146 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060468 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.059987 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.089375 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092744 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060509 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.067365 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.070857 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.071824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.192271 Printed all double excitations greater than 0.055062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3373 % Double Excitation Contribution : 6.6627 % ||T1||/||T2|| : 3.7429 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 | | 0.267129 | | 1 3 | 2 1 | 14 | | 0.887890 | | 1 3 | 3 1 | 15 | | -0.219853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.053706 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.056553 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.072165 | | 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.057886 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.079969 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.052373 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.057462 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.084189 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.094843 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.057557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193223 Printed all double excitations greater than 0.051624 ******************************************************************************* -------------------------- 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 0.2613085365 7.1105669844 2 0.2787491736 7.5851508608 3 0.3500452622 9.5252161205 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.700825888196036 @@ 3 2 -106.683385251117002 @@ 3 3 -106.612089162514806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5844 % Double Excitation Contribution (+/-): 0.7433 % / 1.6723 % ||T1||/||T2|| : 6.3559 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 | | 0.885349 | | 1 3 | 2 1 | 14 | | -0.337730 | | 1 3 | 3 1 | 15 | | -0.231328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042187 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.039441 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045300 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.044891 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.036252 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.036476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0849 % Double Excitation Contribution (+/-): 1.0115 % / 1.9036 % ||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 | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.933087 | | 3 1 | 2 2 | 7 | | 0.289869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.044076 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046223 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.035507 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.044205 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042553 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046724 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.036155 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.036596 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.040309 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197063 Printed all double excitations greater than 0.034147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5887 % Double Excitation Contribution (+/-): 0.7501 % / 1.6612 % ||T1||/||T2|| : 6.3618 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 | | 0.296711 | | 1 3 | 2 1 | 14 | | 0.892482 | | 1 3 | 3 1 | 15 | | -0.230821 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035997 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.040001 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.042057 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.044226 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033047 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031056 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3364538078 9.1553738324 2 0.3379056781 9.1948812340 3 0.4462226398 12.1423356935 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.625680616931149 @@ 4 2 -106.624228746590319 @@ 4 3 -106.515911784957396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0810 % Double Excitation Contribution : 6.9190 % ||T1||/||T2|| : 3.6678 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 | | 0.650175 | | 2 3 | 2 1 | 11 | | 0.194627 | | 3 2 | 1 1 | 5 | | 0.650206 | | 3 2 | 2 1 | 6 | | 0.194638 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067712 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.068006 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059854 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060303 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059852 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060300 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.067710 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.068002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192957 Printed all double excitations greater than 0.052608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3266 % Double Excitation Contribution : 6.6734 % ||T1||/||T2|| : 3.7396 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 | | 0.651486 | | 2 3 | 2 1 | 11 | | 0.193307 | | 3 2 | 1 1 | 5 | | -0.651444 | | 3 2 | 2 1 | 6 | | -0.193294 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066601 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.067818 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.059605 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.060436 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059609 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060440 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.066605 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.067823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193211 Printed all double excitations greater than 0.051666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5591 % Double Excitation Contribution : 6.4409 % ||T1||/||T2|| : 3.8113 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 | | 0.653012 | | 3 2 | 2 1 | 6 | | 0.653528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.061205 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.064421 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.053858 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.070224 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.064374 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.053816 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.070177 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.061157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.193452 Printed all double excitations greater than 0.050758 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3341271957 9.0920634973 2 0.3374093435 9.1813752822 3 0.4421311458 12.0310004807 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.628007229006556 @@ 4 2 -106.624725081203721 @@ 4 3 -106.520003278867236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6493 % Double Excitation Contribution (+/-): 0.7011 % / 1.6496 % ||T1||/||T2|| : 6.4452 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 | | 0.657942 | | 2 3 | 2 1 | 11 | | 0.217814 | | 3 2 | 1 1 | 5 | | 0.657940 | | 3 2 | 2 1 | 6 | | 0.217813 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033200 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034031 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033200 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5150 % Double Excitation Contribution (+/-): 0.7338 % / 1.7511 % ||T1||/||T2|| : 6.2643 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 | | -0.664859 | | 2 3 | 2 1 | 11 | | -0.200600 | | 3 2 | 1 1 | 5 | | 0.664880 | | 3 2 | 2 1 | 6 | | 0.200606 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034428 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034767 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034427 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.034766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8079 % Double Excitation Contribution (+/-): 0.6555 % / 1.5366 % ||T1||/||T2|| : 6.6797 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 | | -0.215636 | | 2 3 | 2 1 | 11 | | 0.658100 | | 3 2 | 1 1 | 5 | | -0.215699 | | 3 2 | 2 1 | 6 | | 0.658285 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.030291 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.030281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029611 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 : -106.9621344247096175 Iter. 1: Coupled cluster CCSD energy : -106.9563134151122483 Iter. 2: Coupled cluster CCSD energy : -106.9582776073309844 Iter. 3: Coupled cluster CCSD energy : -106.9593737405057681 Iter. 4: Coupled cluster CCSD energy : -106.9593113635295225 Iter. 5: Coupled cluster CCSD energy : -106.9592885960086477 Iter. 6: Coupled cluster CCSD energy : -106.9592734800816487 Iter. 7: Coupled cluster CCSD energy : -106.9592658768061852 Iter. 8: Coupled cluster CCSD energy : -106.9592666483146957 Iter. 9: Coupled cluster CCSD energy : -106.9592682869032814 Iter. 10: Coupled cluster CCSD energy : -106.9592685695862286 Iter. 11: Coupled cluster CCSD energy : -106.9592688748786173 Iter. 12: Coupled cluster CCSD energy : -106.9592689424894161 Iter. 13: Coupled cluster CCSD energy : -106.9592689136399599 Iter. 14: Coupled cluster CCSD energy : -106.9592688932001465 Iter. 15: Coupled cluster CCSD energy : -106.9592688908562508 CCSD energy converged to within 0.10D-07 is -106.959268890856 Final 2-norm of the CC vector function: 1.54712945D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7560019060 Total RSTAR energy: -106.9621344247 Total CCSD energy: -106.9592688909 +--------------------------------------------+ ! 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 0.2427006790 6.6042214247 2 0.3337980912 9.0831081084 3 0.3618418281 9.8462170078 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.716568211841604 @@ 1 2 -106.625470799649051 @@ 1 3 -106.597427062750612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4223 % Double Excitation Contribution : 4.5777 % ||T1||/||T2|| : 4.5657 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 | | 0.862755 | | 1 1 | 2 2 | 14 | | -0.350892 | | 1 1 | 3 2 | 15 | | -0.254239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.061689 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.056915 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.063398 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050581 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.056915 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.063398 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6064 % Double Excitation Contribution : 4.3936 % ||T1||/||T2|| : 4.6648 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 | | 0.298846 | | 1 1 | 2 2 | 14 | | 0.865188 | | 1 1 | 3 2 | 15 | | -0.271744 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.063010 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.049552 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.062761 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.051037 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.049552 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.062761 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.051037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6523 % Double Excitation Contribution : 4.3477 % ||T1||/||T2|| : 4.6905 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 | | 0.639648 | | 2 2 | 2 1 | 26 | | 0.245878 | | 3 3 | 1 1 | 30 | | -0.639648 | | 3 3 | 2 1 | 31 | | -0.245878 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.061159 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.061669 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.041997 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.042560 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.042560 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.061159 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.061669 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.041997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195604 Printed all double excitations greater than 0.041702 -------------------------- 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 0.2399194538 6.5285404374 2 0.3277608671 8.9188268840 3 0.3501485853 9.5280276839 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.719349437034964 @@ 1 2 -106.631508023744786 @@ 1 3 -106.609120305602062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3628 % Double Excitation Contribution (+/-): 0.4897 % / 1.1475 % ||T1||/||T2|| : 7.7511 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 | | 0.866688 | | 1 1 | 2 2 | 14 | | -0.379705 | | 1 1 | 3 2 | 15 | | -0.252435 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.030736 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.029197 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.025800 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.032075 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.029197 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.025800 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.032075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4450 % Double Excitation Contribution (+/-): 0.4906 % / 1.0644 % ||T1||/||T2|| : 7.9567 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 | | 0.311076 | | 1 1 | 2 2 | 14 | | 0.860989 | | 1 1 | 3 2 | 15 | | -0.308675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.031151 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.025068 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.031697 | | 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | 0.025515 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.025068 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.031697 | | 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | 0.025515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7483 % Double Excitation Contribution (+/-): 0.4668 % / 0.7849 % ||T1||/||T2|| : 8.8820 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 | | 0.613437 | | 2 2 | 2 1 | 26 | | 0.300853 | | 3 3 | 1 1 | 30 | | 0.613437 | | 3 3 | 2 1 | 31 | | 0.300853 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025096 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022376 ******************************************************************************* -------------------------- 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 0.2889642387 7.8631169209 2 0.3173801523 8.6363532653 3 0.3793435213 10.3224623060 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.670304652202773 @@ 2 2 -106.641888738539194 @@ 2 3 -106.579925369542593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3432 % Double Excitation Contribution : 4.6568 % ||T1||/||T2|| : 4.5248 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 | | 0.866491 | | 1 2 | 2 1 | 12 | | -0.352386 | | 1 2 | 3 1 | 13 | | -0.241476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.073604 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.078928 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058005 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.057418 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.061095 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.044794 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.043162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4741 % Double Excitation Contribution : 4.5259 % ||T1||/||T2|| : 4.5929 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 | | 0.897763 | | 2 1 | 2 2 | 7 | | 0.358442 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.059182 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.068055 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.052441 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.056253 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.065879 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.042622 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.063285 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6070 % Double Excitation Contribution : 4.3930 % ||T1||/||T2|| : 4.6651 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 | | 0.297810 | | 1 2 | 2 1 | 12 | | 0.871587 | | 1 2 | 3 1 | 13 | | -0.276603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.044893 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.064291 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.080354 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058403 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.050066 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.060859 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.045350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041919 ******************************************************************************* -------------------------- 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 0.2851861243 7.7603091988 2 0.3148475292 8.5674370847 3 0.3755407612 10.2189839387 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.674082766587190 @@ 2 2 -106.644421361653201 @@ 2 3 -106.583728129687529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5371 % Double Excitation Contribution (+/-): 0.3502 % / 1.1127 % ||T1||/||T2|| : 8.2072 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 | | 0.865483 | | 1 2 | 2 1 | 12 | | -0.384232 | | 1 2 | 3 1 | 13 | | -0.239240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.033771 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.038242 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.028595 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.029117 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.025040 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.030812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4469 % Double Excitation Contribution (+/-): 0.4477 % / 1.1054 % ||T1||/||T2|| : 7.9615 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 | | 0.899931 | | 2 1 | 2 2 | 7 | | 0.384896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.027965 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026286 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033371 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026031 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.028345 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027373 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033142 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.031899 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5773 % Double Excitation Contribution (+/-): 0.3439 % / 1.0788 % ||T1||/||T2|| : 8.3241 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 | | 0.336030 | | 1 2 | 2 1 | 12 | | 0.862158 | | 1 2 | 3 1 | 13 | | -0.289241 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.031614 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.037109 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.028684 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.024836 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.023866 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023855 ******************************************************************************* -------------------------- 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 0.2889642387 7.8631169209 2 0.3173801523 8.6363532653 3 0.3793435213 10.3224623060 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.670304652202773 @@ 3 2 -106.641888738539194 @@ 3 3 -106.579925369542607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3432 % Double Excitation Contribution : 4.6568 % ||T1||/||T2|| : 4.5248 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 | | 0.866491 | | 1 3 | 2 1 | 14 | | -0.352386 | | 1 3 | 3 1 | 15 | | -0.241476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.057418 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.061095 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.044794 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.073604 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.078928 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058005 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.043162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4741 % Double Excitation Contribution : 4.5259 % ||T1||/||T2|| : 4.5929 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 | | 0.897763 | | 3 1 | 2 2 | 7 | | 0.358442 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.056253 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.065879 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051772 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.059182 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.068055 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.052441 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.042622 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.063285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6070 % Double Excitation Contribution : 4.3930 % ||T1||/||T2|| : 4.6651 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 | | 0.297810 | | 1 3 | 2 1 | 14 | | 0.871587 | | 1 3 | 3 1 | 15 | | -0.276603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.044893 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.050066 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.060859 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.045350 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.064291 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.080354 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041919 ******************************************************************************* -------------------------- 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 0.2851861243 7.7603091988 2 0.3148475292 8.5674370847 3 0.3755407612 10.2189839387 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.674082766587176 @@ 3 2 -106.644421361653201 @@ 3 3 -106.583728129687529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5371 % Double Excitation Contribution (+/-): 0.3502 % / 1.1127 % ||T1||/||T2|| : 8.2072 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 | | 0.865483 | | 1 3 | 2 1 | 14 | | -0.384232 | | 1 3 | 3 1 | 15 | | -0.239240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.029117 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.030812 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.033771 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.038242 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.028595 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.025040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4469 % Double Excitation Contribution (+/-): 0.4477 % / 1.1054 % ||T1||/||T2|| : 7.9615 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 | | 0.899931 | | 3 1 | 2 2 | 7 | | 0.384896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.028345 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033142 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025975 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.027965 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026286 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033371 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026031 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.031899 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5773 % Double Excitation Contribution (+/-): 0.3439 % / 1.0788 % ||T1||/||T2|| : 8.3241 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 | | 0.336030 | | 1 3 | 2 1 | 14 | | 0.862158 | | 1 3 | 3 1 | 15 | | -0.289241 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.024836 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030439 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.031614 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.037109 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.028684 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.023866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023855 ******************************************************************************* -------------------------- 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 0.3618420732 9.8462236779 2 0.3633662142 9.8876976623 3 0.4681514649 12.7390493786 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.597426817628488 @@ 4 2 -106.595902676700717 @@ 4 3 -106.491117426001949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3870 % Double Excitation Contribution : 4.6130 % ||T1||/||T2|| : 4.5473 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 | | 0.638766 | | 2 3 | 2 1 | 11 | | 0.245528 | | 3 2 | 1 1 | 5 | | 0.638763 | | 3 2 | 2 1 | 6 | | 0.245527 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.050692 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.057552 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.046534 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.046534 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.050692 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.057553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195333 Printed all double excitations greater than 0.042956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6414 % Double Excitation Contribution : 4.3586 % ||T1||/||T2|| : 4.6844 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 | | 0.639754 | | 2 3 | 2 1 | 11 | | 0.245386 | | 3 2 | 1 1 | 5 | | -0.639760 | | 3 2 | 2 1 | 6 | | -0.245389 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.049110 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.056884 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.046365 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.046365 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.049109 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.056884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4270 % Double Excitation Contribution : 4.5730 % ||T1||/||T2|| : 4.5681 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 | | -0.254788 | | 2 3 | 2 1 | 11 | | 0.636819 | | 3 2 | 1 1 | 5 | | -0.254835 | | 3 2 | 2 1 | 6 | | 0.636939 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.056467 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.049812 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.045654 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.056253 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.049803 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.045645 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.056244 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.056456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042769 ******************************************************************************* -------------------------- 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 0.3576696947 9.7326874815 2 0.3626766015 9.8689323466 3 0.4635211414 12.6130518671 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.601599196203438 @@ 4 2 -106.596592289384162 @@ 4 3 -106.495747749490519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6420 % Double Excitation Contribution (+/-): 0.3005 % / 1.0575 % ||T1||/||T2|| : 8.5228 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 | | 0.636404 | | 2 3 | 2 1 | 11 | | 0.273251 | | 3 2 | 1 1 | 5 | | 0.636404 | | 3 2 | 2 1 | 6 | | 0.273251 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.024290 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028235 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.024290 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.028235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5567 % Double Excitation Contribution (+/-): 0.3160 % / 1.1273 % ||T1||/||T2|| : 8.2634 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 | | -0.647686 | | 2 3 | 2 1 | 11 | | -0.252652 | | 3 2 | 1 1 | 5 | | 0.647685 | | 3 2 | 2 1 | 6 | | 0.252652 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.025564 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029110 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.025564 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.029110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6144 % Double Excitation Contribution (+/-): 0.3142 % / 1.0715 % ||T1||/||T2|| : 8.4362 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 | | -0.286707 | | 2 3 | 2 1 | 11 | | 0.632101 | | 3 2 | 1 1 | 5 | | -0.286703 | | 3 2 | 2 1 | 6 | | 0.632091 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.027291 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.027292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023543 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 : -106.9592688908562508 Iter. 1: Coupled cluster CC3 energy : -106.9628833039181899 Iter. 2: Coupled cluster CC3 energy : -106.9624384847050749 Iter. 3: Coupled cluster CC3 energy : -106.9625260975166867 Iter. 4: Coupled cluster CC3 energy : -106.9625546469788873 Iter. 5: Coupled cluster CC3 energy : -106.9625599523490536 Iter. 6: Coupled cluster CC3 energy : -106.9625591397017246 Iter. 7: Coupled cluster CC3 energy : -106.9625589367284846 Iter. 8: Coupled cluster CC3 energy : -106.9625589445170988 CC3 energy converged to within 0.10D-07 is -106.962558944517 Final 2-norm of the CC vector function: 8.02945274D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7560019060 Total RSTAR energy: -106.9592688909 Total CC3 energy: -106.9625589445 +--------------------------------------------+ ! 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= 0.361842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2399845913 6.5303129183 2 0.3328894006 9.0583813787 3 0.3630776500 9.8798454310 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.722574353218477 @@ 1 2 -106.629669543933048 @@ 1 3 -106.599481294559880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1899 % Double Excitation Contribution : 8.8101 % ||T1||/||T2|| : 3.2172 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 | | 0.846661 | | 1 1 | 2 2 | 14 | | -0.333286 | | 1 1 | 3 2 | 15 | | -0.254434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.068142 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064758 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.063210 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096941 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.093663 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096941 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.093663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.190987 Printed all double excitations greater than 0.059364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9672 % Double Excitation Contribution : 8.0328 % ||T1||/||T2|| : 3.3836 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 | | 0.279786 | | 1 1 | 2 2 | 14 | | 0.855195 | | 1 1 | 3 2 | 15 | | -0.260673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.060111 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.057892 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.064674 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.083440 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.090484 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.083440 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.090484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191799 Printed all double excitations greater than 0.056685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1310 % Double Excitation Contribution : 6.8690 % ||T1||/||T2|| : 3.6822 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 | | 0.630311 | | 2 2 | 2 1 | 26 | | 0.244503 | | 3 3 | 1 1 | 30 | | -0.630311 | | 3 3 | 2 1 | 31 | | -0.244503 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083768 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.076826 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.058023 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.058023 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083768 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.076826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193009 Printed all double excitations greater than 0.052417 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= 0.363078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239985 6.530311 2 0.332884 9.058242 3 0.363079 9.879885 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 -106.599479838986525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1898 % Double Excitation Contribution : 8.8102 % ||T1||/||T2|| : 3.2172 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 | | 0.846663 | | 1 1 | 2 2 | 14 | | -0.333276 | | 1 1 | 3 2 | 15 | | -0.254440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.068142 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064759 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.063210 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096943 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.093665 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096943 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.093665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.190987 Printed all double excitations greater than 0.059364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9631 % Double Excitation Contribution : 8.0369 % ||T1||/||T2|| : 3.3827 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 | | 0.279751 | | 1 1 | 2 2 | 14 | | 0.855172 | | 1 1 | 3 2 | 15 | | -0.260704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.060139 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.057903 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.064678 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.083470 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.090504 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.083470 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.090504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191795 Printed all double excitations greater than 0.056699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1310 % Double Excitation Contribution : 6.8690 % ||T1||/||T2|| : 3.6822 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 | | 0.630311 | | 2 2 | 2 1 | 26 | | 0.244503 | | 3 3 | 1 1 | 30 | | -0.630311 | | 3 3 | 2 1 | 31 | | -0.244503 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083768 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.076826 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.058023 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.058023 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083768 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.076826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193009 Printed all double excitations greater than 0.052417 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= 0.332884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240086 6.533078 2 0.332949 9.060004 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.629609901219794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2964 % Double Excitation Contribution : 8.7036 % ||T1||/||T2|| : 3.2387 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 | | 0.847090 | | 1 1 | 2 2 | 14 | | -0.333728 | | 1 1 | 3 2 | 15 | | -0.254420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.067270 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.064314 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.063245 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096070 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.093109 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096070 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.093109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.191098 Printed all double excitations greater than 0.059004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0523 % Double Excitation Contribution : 7.9477 % ||T1||/||T2|| : 3.4033 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 | | 0.280215 | | 1 1 | 2 2 | 14 | | 0.855452 | | 1 1 | 3 2 | 15 | | -0.260991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.059495 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.057608 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.064698 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.082722 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.090007 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.082722 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.090007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.191888 Printed all double excitations greater than 0.056383 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240385 6.541201 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240385 6.541207 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 -106.722174009930328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6033 % Double Excitation Contribution : 8.3967 % ||T1||/||T2|| : 3.3029 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 | | 0.848312 | | 1 1 | 2 2 | 14 | | -0.334737 | | 1 1 | 3 2 | 15 | | -0.254613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.064752 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.062991 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.063343 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.093522 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.091474 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.093522 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.091474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057954 -------------------------- 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= 0.350149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2382692414 6.4836358743 2 0.3283238983 8.9341477432 3 0.3529681085 9.6047508130 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.724289703073538 @@ 1 2 -106.634235046170332 @@ 1 3 -106.609590836061827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5579 % Double Excitation Contribution (+/-): 1.1898 % / 2.2523 % ||T1||/||T2|| : 5.2964 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 | | 0.864029 | | 1 1 | 2 2 | 14 | | -0.361312 | | 1 1 | 3 2 | 15 | | -0.257170 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043319 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049876 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.040834 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047740 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043319 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049876 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.040834 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9204 % Double Excitation Contribution (+/-): 1.1056 % / 1.9740 % ||T1||/||T2|| : 5.6099 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 | | 0.290933 | | 1 1 | 2 2 | 14 | | 0.865488 | | 1 1 | 3 2 | 15 | | -0.294077 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.038047 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.041999 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.038113 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045865 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.038047 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.041999 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.038113 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8661 % Double Excitation Contribution (+/-): 0.9238 % / 1.2100 % ||T1||/||T2|| : 6.7722 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 | | 0.613691 | | 2 2 | 2 1 | 26 | | 0.296822 | | 3 3 | 1 1 | 30 | | 0.613691 | | 3 3 | 2 1 | 31 | | 0.296822 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032250 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.033229 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.033147 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.033147 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029216 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= 0.352968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238252 6.483177 2 0.328316 8.933940 3 0.352986 9.605247 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.609572588723253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5533 % Double Excitation Contribution (+/-): 1.1914 % / 2.2554 % ||T1||/||T2|| : 5.2927 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 | | 0.864025 | | 1 1 | 2 2 | 14 | | -0.361247 | | 1 1 | 3 2 | 15 | | -0.257195 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043359 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049923 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.040857 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047772 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043359 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049923 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.040857 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9168 % Double Excitation Contribution (+/-): 1.1071 % / 1.9761 % ||T1||/||T2|| : 5.6066 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 | | 0.290890 | | 1 1 | 2 2 | 14 | | 0.865486 | | 1 1 | 3 2 | 15 | | -0.294059 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.038077 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.042032 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.038135 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045885 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.038077 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.042032 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.038135 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196893 Printed all double excitations greater than 0.035118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8661 % Double Excitation Contribution (+/-): 0.9238 % / 1.2100 % ||T1||/||T2|| : 6.7722 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 | | 0.613697 | | 2 2 | 2 1 | 26 | | 0.296824 | | 3 3 | 1 1 | 30 | | 0.613697 | | 3 3 | 2 1 | 31 | | 0.296824 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032250 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.033229 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.033147 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.033147 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029216 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= 0.328316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238323 6.485107 2 0.328344 8.934687 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.634215228374060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5934 % Double Excitation Contribution (+/-): 1.1751 % / 2.2315 % ||T1||/||T2|| : 5.3249 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 | | 0.864099 | | 1 1 | 2 2 | 14 | | -0.361649 | | 1 1 | 3 2 | 15 | | -0.257107 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042972 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049538 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.040610 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047522 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042972 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049538 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.040610 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9484 % Double Excitation Contribution (+/-): 1.0939 % / 1.9577 % ||T1||/||T2|| : 5.6365 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 | | 0.291372 | | 1 1 | 2 2 | 14 | | 0.865457 | | 1 1 | 3 2 | 15 | | -0.294236 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.037774 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.041733 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037936 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.045676 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.037774 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.041733 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037936 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.045676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034938 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238545 6.491150 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238548 6.491211 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 -106.724011315809264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7266 % Double Excitation Contribution (+/-): 1.1194 % / 2.1540 % ||T1||/||T2|| : 5.4359 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 | | 0.864371 | | 1 1 | 2 2 | 14 | | -0.362694 | | 1 1 | 3 2 | 15 | | -0.256957 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041632 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.048263 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.039753 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046688 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041632 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.048263 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.039753 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036185 ******************************************************************************* -------------------------- 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= 0.379344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2892548505 7.8710248710 2 0.3162584807 8.6058310271 3 0.3812962153 10.3755978117 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.673304094036567 @@ 2 2 -106.646300463850679 @@ 2 3 -106.581262729239370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1107 % Double Excitation Contribution : 7.8893 % ||T1||/||T2|| : 3.4169 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 | | 0.852755 | | 1 2 | 2 1 | 12 | | -0.341847 | | 1 2 | 3 1 | 13 | | -0.241157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.060082 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.103392 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.101261 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.056985 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089209 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.084611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191949 Printed all double excitations greater than 0.056176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6984 % Double Excitation Contribution : 8.3016 % ||T1||/||T2|| : 3.3235 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 | | 0.881416 | | 2 1 | 2 2 | 7 | | 0.348908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.062364 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.096632 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097291 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.058222 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094168 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095297 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.061738 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.065518 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.064924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191519 Printed all double excitations greater than 0.057625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7851 % Double Excitation Contribution : 7.2149 % ||T1||/||T2|| : 3.5861 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 | | 0.287620 | | 1 2 | 2 1 | 12 | | 0.861457 | | 1 2 | 3 1 | 13 | | -0.267511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.054018 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.057311 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.089745 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.101076 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058014 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076661 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.081964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192650 Printed all double excitations greater than 0.053721 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= 0.381296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289253 7.870969 2 0.316251 8.605622 3 0.381296 10.375585 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.581263197770880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1055 % Double Excitation Contribution : 7.8945 % ||T1||/||T2|| : 3.4157 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 | | 0.852740 | | 1 2 | 2 1 | 12 | | -0.341821 | | 1 2 | 3 1 | 13 | | -0.241151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.060117 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.103432 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.101284 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.056993 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089249 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.084634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191943 Printed all double excitations greater than 0.056194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6925 % Double Excitation Contribution : 8.3075 % ||T1||/||T2|| : 3.3222 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 | | 0.881382 | | 2 1 | 2 2 | 7 | | 0.348904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.062404 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.096678 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097320 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.058262 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094217 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095330 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.061782 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.065548 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.064934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191512 Printed all double excitations greater than 0.057646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7807 % Double Excitation Contribution : 7.2193 % ||T1||/||T2|| : 3.5849 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 | | 0.287600 | | 1 2 | 2 1 | 12 | | 0.861446 | | 1 2 | 3 1 | 13 | | -0.267503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 2 | 4 17 | 388 | 0.054050 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.057334 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.089779 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.101103 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058019 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076695 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.081989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192646 Printed all double excitations greater than 0.053737 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= 0.316251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289320 7.872797 2 0.316402 8.609748 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= 0.316402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289320 7.872799 2 0.316402 8.609750 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 -106.646156452245265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2644 % Double Excitation Contribution : 7.7356 % ||T1||/||T2|| : 3.4536 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 | | 0.853488 | | 1 2 | 2 1 | 12 | | -0.342108 | | 1 2 | 3 1 | 13 | | -0.241294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.059125 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102207 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.100481 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057096 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087841 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.083736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192109 Printed all double excitations greater than 0.055626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8864 % Double Excitation Contribution : 8.1136 % ||T1||/||T2|| : 3.3653 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 | | 0.882294 | | 2 1 | 2 2 | 7 | | 0.349232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.061110 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094984 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.096220 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.092463 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094201 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.060327 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.064589 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.064987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056969 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289348 7.873555 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.673211107187555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3256 % Double Excitation Contribution : 7.6744 % ||T1||/||T2|| : 3.4685 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 | | 0.853720 | | 1 2 | 2 1 | 12 | | -0.342360 | | 1 2 | 3 1 | 13 | | -0.241325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.058743 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.101728 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.100164 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057134 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087283 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.083376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192172 Printed all double excitations greater than 0.055406 ******************************************************************************* -------------------------- 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= 0.375541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2866835080 7.8010550836 2 0.3143508200 8.5539209398 3 0.3778696259 10.2823555714 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.675875436488141 @@ 2 2 -106.648208124514895 @@ 2 3 -106.584689318624399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3390 % Double Excitation Contribution (+/-): 0.7287 % / 1.9323 % ||T1||/||T2|| : 6.0481 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 | | 0.863594 | | 1 2 | 2 1 | 12 | | -0.372840 | | 1 2 | 3 1 | 13 | | -0.241913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048845 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.049850 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039371 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045426 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.036933 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.042910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197321 Printed all double excitations greater than 0.032625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9425 % Double Excitation Contribution (+/-): 0.9741 % / 2.0834 % ||T1||/||T2|| : 5.6309 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 | | 0.895409 | | 2 1 | 2 2 | 7 | | 0.376989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047085 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.040661 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048451 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.043430 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047727 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042101 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5036 % Double Excitation Contribution (+/-): 0.6821 % / 1.8143 % ||T1||/||T2|| : 6.2496 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 | | 0.322093 | | 1 2 | 2 1 | 12 | | 0.863575 | | 1 2 | 3 1 | 13 | | -0.280954 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044591 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.047489 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033948 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038249 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.034124 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031600 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= 0.377870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286702 7.801565 2 0.314342 8.553670 3 0.377887 10.282831 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.584671862482267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3390 % Double Excitation Contribution (+/-): 0.7287 % / 1.9323 % ||T1||/||T2|| : 6.0481 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 | | 0.863588 | | 1 2 | 2 1 | 12 | | -0.372849 | | 1 2 | 3 1 | 13 | | -0.241910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048844 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.049850 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039370 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045425 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.036933 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.042910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197321 Printed all double excitations greater than 0.032625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9396 % Double Excitation Contribution (+/-): 0.9751 % / 2.0853 % ||T1||/||T2|| : 5.6281 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 | | 0.895387 | | 2 1 | 2 2 | 7 | | 0.376995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047118 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.040681 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048473 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.043458 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047758 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042121 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5036 % Double Excitation Contribution (+/-): 0.6821 % / 1.8143 % ||T1||/||T2|| : 6.2496 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 | | 0.322108 | | 1 2 | 2 1 | 12 | | 0.863569 | | 1 2 | 3 1 | 13 | | -0.280958 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044591 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.047489 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033948 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038248 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.034123 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031600 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= 0.314342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286698 7.801451 2 0.314468 8.557098 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= 0.314468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286699 7.801477 2 0.314469 8.557129 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 -106.648090212573351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3979 % Double Excitation Contribution (+/-): 0.7083 % / 1.8938 % ||T1||/||T2|| : 6.1180 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 | | 0.863834 | | 1 2 | 2 1 | 12 | | -0.373041 | | 1 2 | 3 1 | 13 | | -0.241935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048240 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.049451 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038649 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044758 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.036474 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.042475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0188 % Double Excitation Contribution (+/-): 0.9465 % / 2.0347 % ||T1||/||T2|| : 5.7047 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 | | 0.895706 | | 2 1 | 2 2 | 7 | | 0.377232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046251 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.040114 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047901 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042537 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046879 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041531 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034532 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286705 7.801634 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.675854151441726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4226 % Double Excitation Contribution (+/-): 0.7000 % / 1.8773 % ||T1||/||T2|| : 6.1481 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 | | 0.863891 | | 1 2 | 2 1 | 12 | | -0.373199 | | 1 2 | 3 1 | 13 | | -0.241942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.047981 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.049276 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038350 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044464 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.036282 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.042287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032108 ******************************************************************************* -------------------------- 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= 0.379344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2892548505 7.8710248710 2 0.3162584807 8.6058310271 3 0.3812962153 10.3755978117 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.673304094036567 @@ 3 2 -106.646300463850679 @@ 3 3 -106.581262729239370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1107 % Double Excitation Contribution : 7.8893 % ||T1||/||T2|| : 3.4169 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 | | 0.852755 | | 1 3 | 2 1 | 14 | | -0.341847 | | 1 3 | 3 1 | 15 | | -0.241157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089209 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.084611 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.060082 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.103392 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.101261 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.056985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191949 Printed all double excitations greater than 0.056176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6984 % Double Excitation Contribution : 8.3016 % ||T1||/||T2|| : 3.3235 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 | | 0.881416 | | 3 1 | 2 2 | 7 | | 0.348908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.058222 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094168 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095297 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.062364 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.096632 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097291 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.061738 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.065518 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.064924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191519 Printed all double excitations greater than 0.057625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7851 % Double Excitation Contribution : 7.2149 % ||T1||/||T2|| : 3.5861 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 | | 0.287620 | | 1 3 | 2 1 | 14 | | 0.861457 | | 1 3 | 3 1 | 15 | | -0.267511 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076661 | | 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.054018 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.081964 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.057311 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.089745 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.101076 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192650 Printed all double excitations greater than 0.053721 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= 0.381296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289253 7.870969 2 0.316251 8.605622 3 0.381296 10.375585 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.581263197770880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1055 % Double Excitation Contribution : 7.8945 % ||T1||/||T2|| : 3.4157 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 | | 0.852740 | | 1 3 | 2 1 | 14 | | -0.341821 | | 1 3 | 3 1 | 15 | | -0.241151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089249 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.084634 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.060117 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.103432 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.101284 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.056993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191943 Printed all double excitations greater than 0.056194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6925 % Double Excitation Contribution : 8.3075 % ||T1||/||T2|| : 3.3222 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 | | 0.881382 | | 3 1 | 2 2 | 7 | | 0.348904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.058262 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094217 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095330 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.062404 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.096678 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097320 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.061782 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.065548 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.064934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191512 Printed all double excitations greater than 0.057646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7807 % Double Excitation Contribution : 7.2193 % ||T1||/||T2|| : 3.5849 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 | | 0.287600 | | 1 3 | 2 1 | 14 | | 0.861446 | | 1 3 | 3 1 | 15 | | -0.267503 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076695 | | 1 1 3 1 | 12 7 1 2 | 24 19 | 456 | 0.054050 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.081989 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.057334 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.089779 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.101103 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192646 Printed all double excitations greater than 0.053737 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= 0.316251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289320 7.872797 2 0.316402 8.609748 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= 0.316402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289320 7.872799 2 0.316402 8.609750 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 -106.646156452245265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2644 % Double Excitation Contribution : 7.7356 % ||T1||/||T2|| : 3.4536 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 | | 0.853488 | | 1 3 | 2 1 | 14 | | -0.342108 | | 1 3 | 3 1 | 15 | | -0.241294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087841 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.083736 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.059125 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102207 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.100481 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192109 Printed all double excitations greater than 0.055626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8864 % Double Excitation Contribution : 8.1136 % ||T1||/||T2|| : 3.3653 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 | | 0.882294 | | 3 1 | 2 2 | 7 | | 0.349232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.092463 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094201 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.061110 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094984 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.096220 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.060327 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.064589 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.064987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056969 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289348 7.873555 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.673211107187555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3256 % Double Excitation Contribution : 7.6744 % ||T1||/||T2|| : 3.4685 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 | | 0.853720 | | 1 3 | 2 1 | 14 | | -0.342360 | | 1 3 | 3 1 | 15 | | -0.241325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087283 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.083376 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.058743 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.101728 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.100164 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192172 Printed all double excitations greater than 0.055406 ******************************************************************************* -------------------------- 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= 0.375541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2866835080 7.8010550836 2 0.3143508200 8.5539209398 3 0.3778696259 10.2823555714 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.675875436488141 @@ 3 2 -106.648208124514881 @@ 3 3 -106.584689318624399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3390 % Double Excitation Contribution (+/-): 0.7287 % / 1.9323 % ||T1||/||T2|| : 6.0481 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 | | 0.863594 | | 1 3 | 2 1 | 14 | | -0.372840 | | 1 3 | 3 1 | 15 | | -0.241913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045426 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.042910 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048845 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.049850 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.036933 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197321 Printed all double excitations greater than 0.032625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9425 % Double Excitation Contribution (+/-): 0.9741 % / 2.0834 % ||T1||/||T2|| : 5.6309 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 | | 0.895409 | | 3 1 | 2 2 | 7 | | 0.376989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047727 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048343 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047085 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040661 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048451 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.043430 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5036 % Double Excitation Contribution (+/-): 0.6821 % / 1.8143 % ||T1||/||T2|| : 6.2496 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 | | 0.322093 | | 1 3 | 2 1 | 14 | | 0.863575 | | 1 3 | 3 1 | 15 | | -0.280954 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038249 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041410 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044591 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.047489 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033948 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.034124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031600 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= 0.377870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286702 7.801565 2 0.314342 8.553670 3 0.377887 10.282831 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.584671862482267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3390 % Double Excitation Contribution (+/-): 0.7287 % / 1.9323 % ||T1||/||T2|| : 6.0481 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 | | 0.863588 | | 1 3 | 2 1 | 14 | | -0.372849 | | 1 3 | 3 1 | 15 | | -0.241910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045425 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.042910 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048844 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.049850 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.036933 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197321 Printed all double excitations greater than 0.032625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9396 % Double Excitation Contribution (+/-): 0.9751 % / 2.0853 % ||T1||/||T2|| : 5.6281 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 | | 0.895387 | | 3 1 | 2 2 | 7 | | 0.376995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047758 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048361 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047118 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040681 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048473 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.043458 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5036 % Double Excitation Contribution (+/-): 0.6821 % / 1.8143 % ||T1||/||T2|| : 6.2496 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 | | 0.322108 | | 1 3 | 2 1 | 14 | | 0.863569 | | 1 3 | 3 1 | 15 | | -0.280958 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038248 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041409 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044591 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.047489 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033948 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.034123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031600 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= 0.314342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286698 7.801451 2 0.314468 8.557098 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= 0.314468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286699 7.801477 2 0.314469 8.557129 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 -106.648090212573351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3979 % Double Excitation Contribution (+/-): 0.7083 % / 1.8938 % ||T1||/||T2|| : 6.1180 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 | | 0.863834 | | 1 3 | 2 1 | 14 | | -0.373041 | | 1 3 | 3 1 | 15 | | -0.241935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044758 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.042475 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048240 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.049451 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.036474 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0188 % Double Excitation Contribution (+/-): 0.9465 % / 2.0347 % ||T1||/||T2|| : 5.7047 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 | | 0.895706 | | 3 1 | 2 2 | 7 | | 0.377232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046879 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047783 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046251 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040114 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047901 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042537 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.041531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034532 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286705 7.801634 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.675854151441726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4226 % Double Excitation Contribution (+/-): 0.7000 % / 1.8773 % ||T1||/||T2|| : 6.1481 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 | | 0.863891 | | 1 3 | 2 1 | 14 | | -0.373199 | | 1 3 | 3 1 | 15 | | -0.241942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044464 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.042287 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.047981 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.049276 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.036282 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032108 ******************************************************************************* -------------------------- 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= 0.468151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3630076830 9.8779415343 2 0.3646808849 9.9234716738 3 0.4691896593 12.7673000878 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.599551261479164 @@ 4 2 -106.597878059588311 @@ 4 3 -106.493369285170132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4250 % Double Excitation Contribution : 7.5750 % ||T1||/||T2|| : 3.4930 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 | | 0.627913 | | 2 3 | 2 1 | 11 | | 0.243568 | | 3 2 | 1 1 | 5 | | 0.627913 | | 3 2 | 2 1 | 6 | | 0.243568 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071000 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.073278 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.063763 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063154 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063763 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063154 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.071000 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.073278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6495 % Double Excitation Contribution : 7.3505 % ||T1||/||T2|| : 3.5503 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 | | 0.629317 | | 2 3 | 2 1 | 11 | | 0.242283 | | 3 2 | 1 1 | 5 | | -0.629317 | | 3 2 | 2 1 | 6 | | -0.242283 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070035 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072835 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.063850 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063247 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063850 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063247 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070035 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7202 % Double Excitation Contribution : 7.2798 % ||T1||/||T2|| : 3.5688 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 | | -0.249195 | | 2 3 | 2 1 | 11 | | 0.628295 | | 3 2 | 1 1 | 5 | | -0.249213 | | 3 2 | 2 1 | 6 | | 0.628343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.069498 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.067760 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.059275 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.072517 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.067755 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.059271 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.072512 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.069493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053962 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= 0.469190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363008 9.877943 2 0.364681 9.923478 3 0.469190 12.767315 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.493368740067964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4250 % Double Excitation Contribution : 7.5750 % ||T1||/||T2|| : 3.4930 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 | | 0.627912 | | 2 3 | 2 1 | 11 | | 0.243570 | | 3 2 | 1 1 | 5 | | 0.627912 | | 3 2 | 2 1 | 6 | | 0.243570 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071000 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.073278 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.063763 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063153 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063763 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063153 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.071000 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.073278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6495 % Double Excitation Contribution : 7.3505 % ||T1||/||T2|| : 3.5503 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 | | 0.629317 | | 2 3 | 2 1 | 11 | | 0.242283 | | 3 2 | 1 1 | 5 | | -0.629317 | | 3 2 | 2 1 | 6 | | -0.242283 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070035 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072835 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.063850 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063247 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063850 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063247 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070035 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7202 % Double Excitation Contribution : 7.2798 % ||T1||/||T2|| : 3.5688 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 | | -0.249199 | | 2 3 | 2 1 | 11 | | 0.628294 | | 3 2 | 1 1 | 5 | | -0.249217 | | 3 2 | 2 1 | 6 | | 0.628341 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.069498 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.067760 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.059275 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.072517 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.067755 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.059271 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.072512 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.069493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.192583 Printed all double excitations greater than 0.053962 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= 0.364681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363077 9.879820 2 0.364736 9.924967 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.597823117810179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6492 % Double Excitation Contribution : 7.3508 % ||T1||/||T2|| : 3.5502 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 | | 0.628747 | | 2 3 | 2 1 | 11 | | 0.243696 | | 3 2 | 1 1 | 5 | | 0.628747 | | 3 2 | 2 1 | 6 | | 0.243696 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069654 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.072386 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062260 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.062180 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062260 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062180 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069654 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8787 % Double Excitation Contribution : 7.1213 % ||T1||/||T2|| : 3.6114 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 | | 0.630126 | | 2 3 | 2 1 | 11 | | 0.242489 | | 3 2 | 1 1 | 5 | | -0.630126 | | 3 2 | 2 1 | 6 | | -0.242489 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068653 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071933 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062319 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.062254 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062319 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062254 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.068653 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192747 Printed all double excitations greater than 0.053372 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363076 9.879804 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.599482830934377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6492 % Double Excitation Contribution : 7.3508 % ||T1||/||T2|| : 3.5502 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 | | 0.628747 | | 2 3 | 2 1 | 11 | | 0.243696 | | 3 2 | 1 1 | 5 | | 0.628747 | | 3 2 | 2 1 | 6 | | 0.243696 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069654 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.072386 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062260 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.062180 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.062260 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062180 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069654 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054225 ******************************************************************************* -------------------------- 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= 0.463521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3596674804 9.7870499962 2 0.3641200831 9.9082114788 3 0.4651723047 12.6579823071 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.602891464144946 @@ 4 2 -106.598438861453033 @@ 4 3 -106.497386639814877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5901 % Double Excitation Contribution (+/-): 0.5896 % / 1.8203 % ||T1||/||T2|| : 6.3636 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 | | 0.633625 | | 2 3 | 2 1 | 11 | | 0.270516 | | 3 2 | 1 1 | 5 | | 0.633625 | | 3 2 | 2 1 | 6 | | 0.270517 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035076 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036555 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031143 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031143 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035076 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197575 Printed all double excitations greater than 0.031048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4578 % Double Excitation Contribution (+/-): 0.6270 % / 1.9152 % ||T1||/||T2|| : 6.1916 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 | | -0.643851 | | 2 3 | 2 1 | 11 | | -0.251688 | | 3 2 | 1 1 | 5 | | 0.643851 | | 3 2 | 2 1 | 6 | | 0.251688 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.036362 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037576 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.036362 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5810 % Double Excitation Contribution (+/-): 0.6354 % / 1.7836 % ||T1||/||T2|| : 6.3513 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 | | -0.278695 | | 2 3 | 2 1 | 11 | | 0.631393 | | 3 2 | 1 1 | 5 | | -0.278694 | | 3 2 | 2 1 | 6 | | 0.631389 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.034173 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032702 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032703 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.034173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031107 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= 0.465172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359680 9.787379 2 0.364132 9.908543 3 0.465184 12.658289 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.497375359238262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5901 % Double Excitation Contribution (+/-): 0.5896 % / 1.8203 % ||T1||/||T2|| : 6.3637 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 | | 0.633618 | | 2 3 | 2 1 | 11 | | 0.270532 | | 3 2 | 1 1 | 5 | | 0.633618 | | 3 2 | 2 1 | 6 | | 0.270532 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035075 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036555 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031142 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031142 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035075 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197575 Printed all double excitations greater than 0.031047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4578 % Double Excitation Contribution (+/-): 0.6270 % / 1.9152 % ||T1||/||T2|| : 6.1916 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 | | -0.643851 | | 2 3 | 2 1 | 11 | | -0.251688 | | 3 2 | 1 1 | 5 | | 0.643851 | | 3 2 | 2 1 | 6 | | 0.251688 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.036362 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037576 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.036362 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5809 % Double Excitation Contribution (+/-): 0.6355 % / 1.7836 % ||T1||/||T2|| : 6.3512 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 | | -0.278715 | | 2 3 | 2 1 | 11 | | 0.631385 | | 3 2 | 1 1 | 5 | | -0.278713 | | 3 2 | 2 1 | 6 | | 0.631381 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.034172 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032702 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032702 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.034172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031107 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= 0.364132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359671 9.787140 2 0.364163 9.909374 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.598396136391429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6718 % Double Excitation Contribution (+/-): 0.5654 % / 1.7628 % ||T1||/||T2|| : 6.4771 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 | | 0.633933 | | 2 3 | 2 1 | 11 | | 0.270537 | | 3 2 | 1 1 | 5 | | 0.633933 | | 3 2 | 2 1 | 6 | | 0.270537 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034380 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036098 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.030649 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.030649 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034380 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197658 Printed all double excitations greater than 0.030517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5430 % Double Excitation Contribution (+/-): 0.6010 % / 1.8560 % ||T1||/||T2|| : 6.3008 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 | | -0.644208 | | 2 3 | 2 1 | 11 | | -0.251623 | | 3 2 | 1 1 | 5 | | 0.644208 | | 3 2 | 2 1 | 6 | | 0.251623 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035665 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037110 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035665 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031350 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359688 9.787611 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.602870843862732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6757 % Double Excitation Contribution (+/-): 0.5643 % / 1.7600 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.633926 | | 2 3 | 2 1 | 11 | | 0.270582 | | 3 2 | 1 1 | 5 | | 0.633926 | | 3 2 | 2 1 | 6 | | 0.270582 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034350 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036075 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.030624 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.030624 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034350 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197662 Printed all double excitations greater than 0.030491 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.7560019060 Total MP2 energy: -106.9587233789 Total CC2 energy: -106.9621344247 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2040929 | 5.55365 | 44793.216 | 92.43 | | ^1A1 | 2 | 0.2945108 | 8.01405 | 64637.647 | 92.77 | | ^1A1 | 3 | 0.3364530 | 9.15535 | 73842.907 | 93.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2035920 | 5.54002 | 44683.287 | 97.06 | | ^3A1 | 2 | 0.2915663 | 7.93392 | 63991.408 | 97.16 | | ^3A1 | 3 | 0.3288488 | 8.94843 | 72173.970 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2625550 | 7.14448 | 57624.155 | 92.97 | | ^1B1 | 2 | 0.2799060 | 7.61663 | 61432.263 | 92.42 | | ^1B1 | 3 | 0.3531009 | 9.60836 | 77496.683 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2613085 | 7.11057 | 57350.594 | 97.58 | | ^3B1 | 2 | 0.2787492 | 7.58515 | 61178.372 | 97.08 | | ^3B1 | 3 | 0.3500453 | 9.52522 | 76826.054 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2625550 | 7.14448 | 57624.155 | 92.97 | | ^1B2 | 2 | 0.2799060 | 7.61663 | 61432.263 | 92.42 | | ^1B2 | 3 | 0.3531009 | 9.60836 | 77496.683 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2613085 | 7.11057 | 57350.594 | 97.58 | | ^3B2 | 2 | 0.2787492 | 7.58515 | 61178.372 | 97.08 | | ^3B2 | 3 | 0.3500453 | 9.52522 | 76826.054 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3364538 | 9.15537 | 73843.075 | 93.08 | | ^1A2 | 2 | 0.3379057 | 9.19488 | 74161.723 | 93.33 | | ^1A2 | 3 | 0.4462226 | 12.14234 | 97934.548 | 93.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3341272 | 9.09206 | 73332.442 | 97.65 | | ^3A2 | 2 | 0.3374093 | 9.18138 | 74052.791 | 97.52 | | ^3A2 | 3 | 0.4421311 | 12.03100 | 97036.569 | 97.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7580415119 2 ^1A1 -106.6676236317 3 ^1A1 -106.6256813790 1 ^3A1 -106.7585423862 2 ^3A1 -106.6705681129 3 ^3A1 -106.6332856199 1 ^1B1 -106.6995794524 2 ^1B1 -106.6822284384 3 ^1B1 -106.6090335541 1 ^3B1 -106.7008258882 2 ^3B1 -106.6833852511 3 ^3B1 -106.6120891625 1 ^1B2 -106.6995794524 2 ^1B2 -106.6822284384 3 ^1B2 -106.6090335541 1 ^3B2 -106.7008258882 2 ^3B2 -106.6833852511 3 ^3B2 -106.6120891625 1 ^1A2 -106.6256806169 2 ^1A2 -106.6242287466 3 ^1A2 -106.5159117850 1 ^3A2 -106.6280072290 2 ^3A2 -106.6247250812 3 ^3A2 -106.5200032789 Total SCF energy: -106.7560019060 Total RSTAR energy: -106.9621344247 Total CCSD energy: -106.9592688909 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2427007 | 6.60422 | 53266.642 | 95.42 | | ^1A1 | 2 | 0.3337981 | 9.08311 | 73260.212 | 95.61 | | ^1A1 | 3 | 0.3618418 | 9.84622 | 79415.101 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2399195 | 6.52854 | 52656.233 | 98.36 | | ^3A1 | 2 | 0.3277609 | 8.91883 | 71935.195 | 98.44 | | ^3A1 | 3 | 0.3501486 | 9.52803 | 76848.731 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2889642 | 7.86312 | 63420.319 | 95.34 | | ^1B1 | 2 | 0.3173802 | 8.63635 | 69656.891 | 95.47 | | ^1B1 | 3 | 0.3793435 | 10.32246 | 83256.279 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2851861 | 7.76031 | 62591.119 | 98.54 | | ^3B1 | 2 | 0.3148475 | 8.56744 | 69101.045 | 98.45 | | ^3B1 | 3 | 0.3755408 | 10.21898 | 82421.669 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2889642 | 7.86312 | 63420.319 | 95.34 | | ^1B2 | 2 | 0.3173802 | 8.63635 | 69656.891 | 95.47 | | ^1B2 | 3 | 0.3793435 | 10.32246 | 83256.279 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2851861 | 7.76031 | 62591.119 | 98.54 | | ^3B2 | 2 | 0.3148475 | 8.56744 | 69101.045 | 98.45 | | ^3B2 | 3 | 0.3755408 | 10.21898 | 82421.669 | 98.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3618421 | 9.84622 | 79415.155 | 95.39 | | ^1A2 | 2 | 0.3633662 | 9.88770 | 79749.665 | 95.64 | | ^1A2 | 3 | 0.4681515 | 12.73905 | 102747.369 | 95.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3576697 | 9.73269 | 78499.424 | 98.64 | | ^3A2 | 2 | 0.3626766 | 9.86893 | 79598.313 | 98.56 | | ^3A2 | 3 | 0.4635211 | 12.61305 | 101731.131 | 98.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7165682118 2 ^1A1 -106.6254707996 3 ^1A1 -106.5974270628 1 ^3A1 -106.7193494370 2 ^3A1 -106.6315080237 3 ^3A1 -106.6091203056 1 ^1B1 -106.6703046522 2 ^1B1 -106.6418887385 3 ^1B1 -106.5799253695 1 ^3B1 -106.6740827666 2 ^3B1 -106.6444213617 3 ^3B1 -106.5837281297 1 ^1B2 -106.6703046522 2 ^1B2 -106.6418887385 3 ^1B2 -106.5799253695 1 ^3B2 -106.6740827666 2 ^3B2 -106.6444213617 3 ^3B2 -106.5837281297 1 ^1A2 -106.5974268176 2 ^1A2 -106.5959026767 3 ^1A2 -106.4911174260 1 ^3A2 -106.6015991962 2 ^3A2 -106.5965922894 3 ^3A2 -106.4957477495 Total SCF energy: -106.7560019060 Total RSTAR energy: -106.9592688909 Total CC3 energy: -106.9625589445 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2403849 | 6.54121 | 52758.394 | 91.60 | | ^1A1 | 2 | 0.3329490 | 9.06000 | 73073.868 | 92.05 | | ^1A1 | 3 | 0.3630791 | 9.87989 | 79686.652 | 93.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2385476 | 6.49121 | 52355.152 | 96.73 | | ^3A1 | 2 | 0.3283437 | 8.93469 | 72063.115 | 96.95 | | ^3A1 | 3 | 0.3529864 | 9.60525 | 77471.550 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2893478 | 7.87356 | 63504.509 | 92.33 | | ^1B1 | 2 | 0.3164025 | 8.60975 | 69442.320 | 91.89 | | ^1B1 | 3 | 0.3812957 | 10.37559 | 83684.743 | 92.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2867048 | 7.80163 | 62924.428 | 97.42 | | ^3B1 | 2 | 0.3144687 | 8.55713 | 69017.908 | 97.02 | | ^3B1 | 3 | 0.3778871 | 10.28283 | 82936.627 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2893478 | 7.87356 | 63504.509 | 92.33 | | ^1B2 | 2 | 0.3164025 | 8.60975 | 69442.320 | 91.89 | | ^1B2 | 3 | 0.3812957 | 10.37559 | 83684.743 | 92.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2867048 | 7.80163 | 62924.428 | 97.42 | | ^3B2 | 2 | 0.3144687 | 8.55713 | 69017.908 | 97.02 | | ^3B2 | 3 | 0.3778871 | 10.28283 | 82936.627 | 97.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3630761 | 9.87980 | 79685.995 | 92.65 | | ^1A2 | 2 | 0.3647358 | 9.92497 | 80050.260 | 92.88 | | ^1A2 | 3 | 0.4691902 | 12.76731 | 102975.346 | 92.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3596881 | 9.78761 | 78942.413 | 97.68 | | ^3A2 | 2 | 0.3641628 | 9.90937 | 79924.497 | 97.54 | | ^3A2 | 3 | 0.4651836 | 12.65829 | 102095.995 | 97.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7221740099 2 ^1A1 -106.6296099012 3 ^1A1 -106.5994798390 1 ^3A1 -106.7240113158 2 ^3A1 -106.6342152284 3 ^3A1 -106.6095725887 1 ^1B1 -106.6732111072 2 ^1B1 -106.6461564522 3 ^1B1 -106.5812631978 1 ^3B1 -106.6758541514 2 ^3B1 -106.6480902126 3 ^3B1 -106.5846718625 1 ^1B2 -106.6732111072 2 ^1B2 -106.6461564522 3 ^1B2 -106.5812631978 1 ^3B2 -106.6758541514 2 ^3B2 -106.6480902126 3 ^3B2 -106.5846718625 1 ^1A2 -106.5994828309 2 ^1A2 -106.5978231178 3 ^1A2 -106.4933687401 1 ^3A2 -106.6028708439 2 ^3A2 -106.5983961364 3 ^3A2 -106.4973753592 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 574.360 96.314 Date and time (Linux) : Wed Oct 9 16:46:33 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 35 seconds Total wall time used in DALTON: 1 minute 36 seconds Date and time (Linux) : Wed Oct 9 16:46:33 2019 Host name : nazare066.cluster