************************************************************************ *************** 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 16:45:50 2019 Host name : nazare087.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 2.700 ******************************************************************* *********** 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 0.72818161 Isotope 1 3 : 0.00000000 0.00000000 -1.97181839 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 -1.9718183900 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.459787 0.000000 1.000000 0.000000 IC 10.459787 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48316.38 MHz ( 1.611661 cm-1) @ Nuclear repulsion energy : 10.000000000000 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 0.63817932 1.62208993 5.41070960 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: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383165 -2.517093 -1.590591 -0.711059 -0.181120 -0.106172 Huckel EWMO eigenvalues for symmetry : 2 -0.737351 -0.122649 Huckel EWMO eigenvalues for symmetry : 3 -0.737351 -0.122649 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:45:50 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -106.846987418 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975471 @ MULPOP Li 0.71; F -0.71; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.915247475 7.39D-01 -6.83D-02 4 1 1 0 Virial theorem: -V/T = 2.010526 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.934599690 5.97D-02 -1.94D-02 4 1 1 0 Virial theorem: -V/T = 1.998817 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.935218290 1.50D-02 -6.19D-04 4 1 1 0 Virial theorem: -V/T = 1.998562 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.935272458 2.86D-03 -5.42D-05 4 1 1 0 Virial theorem: -V/T = 1.998554 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.935274607 5.26D-04 -2.15D-06 4 1 1 0 Virial theorem: -V/T = 1.998565 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.935274665 1.25D-04 -5.79D-08 4 1 1 0 Virial theorem: -V/T = 1.998569 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.935274666 1.64D-05 -1.96D-09 4 1 1 0 Virial theorem: -V/T = 1.998568 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.935274667 2.03D-06 -3.30D-11 4 1 1 0 Virial theorem: -V/T = 1.998568 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.935274667 2.01D-07 -2.98D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.935274666504 2.01D-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 -26.12257573 -2.43217275 -1.39206088 -0.50736933 0.00114725 0.08576236 0.15560212 0.30359205 0.36973991 0.52902693 0.77632884 1.71471982 2.44560554 4.13411411 4.14505178 8.39468191 2 B1 -0.48290540 0.05128811 0.20172262 0.44531516 1.81431544 4.13531564 3 B2 -0.48290540 0.05128811 0.20172262 0.44531516 1.81431544 4.13531564 4 A2 0.36973991 4.14505178 E(LUMO) : 0.00114725 au (symmetry 1) - E(HOMO) : -0.48290540 au (symmetry 2) ------------------------------------------ gap : 0.48405266 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.935274666504 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -116.935274666504 @ Final gradient norm: 0.000000200688 Date and time (Linux) : Wed Oct 9 16:45:50 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0005 0.9998 -0.1054 -0.1431 -0.1513 0.1349 0.4101 2 Li :s 0.0012 0.0151 0.0175 0.0290 -0.0810 0.1328 1.2630 3 Li :s -0.0002 -0.0034 0.0004 -0.0560 0.8946 -0.4736 -1.5594 4 Li :pz 0.0008 -0.0057 0.0399 0.0573 -0.1724 0.4541 -0.6869 5 Li :pz -0.0002 0.0026 -0.0056 -0.0534 -0.4351 -1.0832 0.3088 6 Li :dxx -0.0002 -0.0034 -0.0001 0.0185 -0.0047 -0.0761 0.0550 7 Li :dyy -0.0002 -0.0034 -0.0001 0.0185 -0.0047 -0.0761 0.0550 8 Li :dzz 0.0001 -0.0040 0.0087 -0.0087 0.0239 0.0519 0.1802 9 F :s 1.0006 -0.0009 -0.0104 -0.0073 0.0020 0.0117 -0.0037 10 F :s 0.0037 0.0382 0.9401 -0.0921 -0.0224 0.1171 0.0244 11 F :s -0.0023 -0.0038 0.0353 0.0344 -0.0300 -0.0969 0.0284 12 F :pz -0.0005 -0.0240 -0.0438 -0.9292 0.0170 0.0309 0.0433 13 F :pz 0.0006 0.0076 -0.0149 -0.0787 0.0127 0.0829 -0.0454 Orbital 8 9 10 11 12 13 14 1 Li :s -0.2939 0.0000 -0.3719 -1.1925 0.5050 0.6617 -0.1316 2 Li :s -0.7817 0.0000 -0.9090 -4.5811 0.9665 1.5816 -0.3594 3 Li :s 0.7664 -0.0000 0.4705 -0.1990 -0.1948 -0.2627 -0.0386 4 Li :pz -0.7807 -0.0000 -1.3629 -0.3597 0.0677 1.1084 -0.0413 5 Li :pz 0.4758 0.0000 0.4229 0.1754 -0.1361 -0.3012 0.0290 6 Li :dxx -0.2648 -0.4998 0.2639 1.2043 -0.1171 -0.3173 0.0966 7 Li :dyy -0.2648 0.4998 0.2639 1.2043 -0.1171 -0.3173 0.0966 8 Li :dzz 0.2887 -0.0000 -0.7330 1.1310 -0.3152 0.1611 0.1109 9 F :s 0.0024 -0.0000 -0.0747 -0.0181 -0.0106 0.7559 -0.0149 10 F :s 0.1371 -0.0000 0.1219 0.0405 -0.0509 3.0622 -0.0743 11 F :s 0.0409 0.0000 1.3790 0.3318 0.1004 -4.8829 0.0788 12 F :pz -0.1891 -0.0000 0.0473 -0.0779 -1.3902 -0.0792 0.0494 13 F :pz -0.1175 0.0000 -0.1596 -0.4035 1.8658 0.3263 -0.0968 14 F :dxx -0.0022 -0.0036 -0.0288 -0.0054 -0.0080 0.1518 -0.2862 15 F :dyy -0.0022 0.0036 -0.0288 -0.0054 -0.0080 0.1518 -0.2862 16 F :dzz 0.0024 0.0000 -0.0229 -0.0050 0.0034 0.1541 0.5830 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1433 0.0553 1.2316 0.5252 -0.4167 0.0907 2 Li :px 0.0169 -1.0275 -0.7600 -0.1708 0.1016 -0.0427 3 Li :dxz -0.0626 0.1008 -0.2901 1.1076 -0.4344 0.0663 4 F :px -0.9036 0.1012 -0.1612 -0.2936 -1.3979 0.0574 5 F :px -0.0437 -0.0001 -0.0283 -0.3483 1.9849 -0.1069 6 F :dxz 0.0098 -0.0003 -0.0042 -0.0021 0.0191 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1433 0.0553 1.2316 0.5252 -0.4167 0.0907 2 Li :py 0.0169 -1.0275 -0.7600 -0.1708 0.1016 -0.0427 3 Li :dyz -0.0626 0.1008 -0.2901 1.1076 -0.4344 0.0663 4 F :py -0.9036 0.1012 -0.1612 -0.2936 -1.3979 0.0574 5 F :py -0.0437 -0.0001 -0.0283 -0.3483 1.9849 -0.1069 6 F :dyz 0.0098 -0.0003 -0.0042 -0.0021 0.0191 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9997 -0.0485 2 F :dxy -0.0073 1.0008 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 16:45:50 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1226 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4322 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 : -107.1434535115879072 Iter. 1: Coupled cluster CC2 energy : -107.1432222148495157 Iter. 2: Coupled cluster CC2 energy : -107.1461782250502353 Iter. 3: Coupled cluster CC2 energy : -107.1473287493494269 Iter. 4: Coupled cluster CC2 energy : -107.1473696731702887 Iter. 5: Coupled cluster CC2 energy : -107.1473616355825556 Iter. 6: Coupled cluster CC2 energy : -107.1473719161552225 Iter. 7: Coupled cluster CC2 energy : -107.1473753462767746 Iter. 8: Coupled cluster CC2 energy : -107.1473740478602963 Iter. 9: Coupled cluster CC2 energy : -107.1473739103130356 Iter. 10: Coupled cluster CC2 energy : -107.1473739472334046 Iter. 11: Coupled cluster CC2 energy : -107.1473738424377160 Iter. 12: Coupled cluster CC2 energy : -107.1473738031307619 Iter. 13: Coupled cluster CC2 energy : -107.1473738243795566 Iter. 14: Coupled cluster CC2 energy : -107.1473738252167180 CC2 energy converged to within 0.10D-07 is -107.147373825217 Final 2-norm of the CC vector function: 3.40690707D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9352746665 Total MP2 energy: -107.1434535116 Total CC2 energy: -107.1473738252 +--------------------------------------------+ ! 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 0.2095649681 5.7025528647 2 0.2782724573 7.5721787501 3 0.2861120458 7.7855048053 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.937808857086210 @@ 1 2 -106.869101367936310 @@ 1 3 -106.861261779419266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2232 % Double Excitation Contribution : 7.7768 % ||T1||/||T2|| : 3.4437 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 | | 0.891425 | | 1 1 | 2 2 | 14 | | -0.294593 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.087657 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.076015 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.068055 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.081695 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.092372 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.058677 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.068055 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.081695 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.092372 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.058677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192066 Printed all double excitations greater than 0.055774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1601 % Double Excitation Contribution : 6.8399 % ||T1||/||T2|| : 3.6905 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 | | 0.645312 | | 2 2 | 2 1 | 26 | | -0.210656 | | 3 3 | 1 1 | 30 | | -0.645312 | | 3 3 | 2 1 | 31 | | 0.210656 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.055607 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.076254 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.073648 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062434 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062434 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.055607 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.076254 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193039 Printed all double excitations greater than 0.052306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7851 % Double Excitation Contribution : 8.2149 % ||T1||/||T2|| : 3.3426 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 | | 0.659884 | | 3 3 | 1 1 | 30 | | 0.659884 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.057904 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.074349 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.074115 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.099112 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.063210 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.063421 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.063210 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.063421 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.057904 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.074349 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057323 -------------------------- 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 0.2086063446 5.6764673902 2 0.2718808703 7.3982548198 3 0.2764802060 7.5234091114 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.938767480664552 @@ 1 2 -106.875492954962212 @@ 1 3 -106.870893619236710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8340 % Double Excitation Contribution (+/-): 1.1834 % / 1.9826 % ||T1||/||T2|| : 5.5305 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 | | 0.908341 | | 1 1 | 2 2 | 14 | | -0.309188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.042243 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.038878 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.036725 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.041420 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043077 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046991 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.036725 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.041420 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043077 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6995 % Double Excitation Contribution (+/-): 0.9962 % / 1.3043 % ||T1||/||T2|| : 6.5168 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 | | 0.643512 | | 2 2 | 2 1 | 26 | | -0.246721 | | 3 3 | 1 1 | 30 | | 0.643512 | | 3 3 | 2 1 | 31 | | -0.246721 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034895 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.042725 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197686 Printed all double excitations greater than 0.030335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5341 % Double Excitation Contribution (+/-): 0.6941 % / 1.7718 % ||T1||/||T2|| : 6.2891 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 | | 0.654097 | | 2 2 | 2 1 | 26 | | -0.227952 | | 3 3 | 1 1 | 30 | | -0.654097 | | 3 3 | 2 1 | 31 | | 0.227952 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036145 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.047940 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.033048 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.031996 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.033048 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.031996 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197519 Printed all double excitations greater than 0.031406 ******************************************************************************* -------------------------- 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 0.2092127927 5.6929696846 2 0.2799676332 7.6183068329 3 0.3000079396 8.1636313106 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.938161032487912 @@ 2 2 -106.867406192033854 @@ 2 3 -106.847365885612263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2315 % Double Excitation Contribution : 7.7685 % ||T1||/||T2|| : 3.4457 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 | | 0.890553 | | 1 2 | 2 1 | 12 | | -0.297945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.079970 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.095784 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.100922 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061549 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.066670 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.071760 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.080210 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.088019 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.064344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.192074 Printed all double excitations greater than 0.055744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4480 % Double Excitation Contribution : 7.5520 % ||T1||/||T2|| : 3.4988 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 | | 0.909644 | | 2 1 | 2 2 | 7 | | -0.296220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075420 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.079758 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.094732 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059519 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068511 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.076951 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092994 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.084763 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.076679 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192300 Printed all double excitations greater than 0.054962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9109 % Double Excitation Contribution : 7.0891 % ||T1||/||T2|| : 3.6202 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 | | 0.261501 | | 1 2 | 2 1 | 12 | | 0.882847 | | 1 2 | 3 1 | 13 | | 0.238844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.064039 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.064002 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.073903 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.077831 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099566 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061900 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.061958 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.066598 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083744 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.056049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053251 ******************************************************************************* -------------------------- 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 0.2086962829 5.6789147377 2 0.2787560482 7.5853379294 3 0.2964998665 8.0681717848 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.938677542297413 @@ 2 2 -106.868617776981992 @@ 2 3 -106.850873958745495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2343 % Double Excitation Contribution (+/-): 0.8662 % / 1.8995 % ||T1||/||T2|| : 5.9294 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 | | 0.907622 | | 1 2 | 2 1 | 12 | | -0.321544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.036492 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.044086 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.051028 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.033895 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.036406 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.035690 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.040795 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041410 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044815 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.033462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0989 % Double Excitation Contribution (+/-): 1.0154 % / 1.8857 % ||T1||/||T2|| : 5.7853 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 | | 0.925761 | | 2 1 | 2 2 | 7 | | -0.317902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.039019 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043803 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047710 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.034757 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.036142 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.039067 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043256 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047213 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.042692 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.039177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4463 % Double Excitation Contribution (+/-): 0.7927 % / 1.7609 % ||T1||/||T2|| : 6.1773 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 | | 0.285105 | | 1 2 | 2 1 | 12 | | 0.888958 | | 1 2 | 3 1 | 13 | | 0.255150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.032254 | | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.032110 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.034196 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.038680 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046501 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.033236 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.037081 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.031961 ******************************************************************************* -------------------------- 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 0.2092127927 5.6929696846 2 0.2799676332 7.6183068329 3 0.3000079396 8.1636313106 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.938161032487912 @@ 3 2 -106.867406192033854 @@ 3 3 -106.847365885612263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2315 % Double Excitation Contribution : 7.7685 % ||T1||/||T2|| : 3.4457 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 | | 0.890553 | | 1 3 | 2 1 | 14 | | -0.297945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.066670 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.080210 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.088019 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.079970 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.095784 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.100922 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061549 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.071760 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.064344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.192074 Printed all double excitations greater than 0.055744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4480 % Double Excitation Contribution : 7.5520 % ||T1||/||T2|| : 3.4988 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 | | 0.909644 | | 3 1 | 2 2 | 7 | | -0.296220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068511 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.076951 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092994 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059505 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075420 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.079758 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.094732 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059519 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.084763 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.076679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192300 Printed all double excitations greater than 0.054962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9109 % Double Excitation Contribution : 7.0891 % ||T1||/||T2|| : 3.6202 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 | | 0.261501 | | 1 3 | 2 1 | 14 | | 0.882847 | | 1 3 | 3 1 | 15 | | 0.238844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.064039 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.064002 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.061958 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.066598 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083744 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.056049 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.073903 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.077831 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099566 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053251 ******************************************************************************* -------------------------- 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 0.2086962829 5.6789147377 2 0.2787560482 7.5853379294 3 0.2964998665 8.0681717848 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.938677542297413 @@ 3 2 -106.868617776981992 @@ 3 3 -106.850873958745495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2343 % Double Excitation Contribution (+/-): 0.8662 % / 1.8995 % ||T1||/||T2|| : 5.9294 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 | | 0.907622 | | 1 3 | 2 1 | 14 | | -0.321544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.033895 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.040795 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044815 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.036492 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.044086 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.051028 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.036406 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.033462 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041410 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.035690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0989 % Double Excitation Contribution (+/-): 1.0154 % / 1.8857 % ||T1||/||T2|| : 5.7853 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 | | 0.925761 | | 3 1 | 2 2 | 7 | | -0.317902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.034757 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.039067 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047213 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.039019 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043803 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047710 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.042692 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.039177 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.036142 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4463 % Double Excitation Contribution (+/-): 0.7927 % / 1.7609 % ||T1||/||T2|| : 6.1773 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 | | 0.285105 | | 1 3 | 2 1 | 14 | | 0.888958 | | 1 3 | 3 1 | 15 | | 0.255150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.032254 | | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.032110 | | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.033236 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041926 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.034196 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.038680 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046501 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.037081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.031961 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2782733329 7.5722025770 2 0.2797857600 7.6133578124 3 0.3795318267 10.3275863556 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.869100492314644 @@ 4 2 -106.867588065196472 @@ 4 3 -106.767841998541869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4820 % Double Excitation Contribution : 7.5180 % ||T1||/||T2|| : 3.5073 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 | | 0.642967 | | 2 3 | 2 1 | 11 | | -0.209891 | | 3 2 | 1 1 | 5 | | 0.642951 | | 3 2 | 2 1 | 6 | | -0.209885 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.058176 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.062444 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071915 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.055335 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063679 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.055336 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063681 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.058177 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.062446 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.192335 Printed all double excitations greater than 0.054838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8214 % Double Excitation Contribution : 7.1786 % ||T1||/||T2|| : 3.5959 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 | | -0.644680 | | 2 3 | 2 1 | 11 | | 0.208428 | | 3 2 | 1 1 | 5 | | 0.644739 | | 3 2 | 2 1 | 6 | | -0.208447 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.060829 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071692 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.055049 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063889 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.055044 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063884 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.060823 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6596 % Double Excitation Contribution : 7.3404 % ||T1||/||T2|| : 3.5529 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 | | 0.207813 | | 2 3 | 2 1 | 11 | | 0.643990 | | 3 2 | 1 1 | 5 | | 0.207798 | | 3 2 | 2 1 | 6 | | 0.643942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.068897 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.061243 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.061353 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.066540 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.061247 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.061357 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.066544 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.068903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054186 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2764804335 7.5234153018 2 0.2792356361 7.5983881796 3 0.3776650133 10.2767877798 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.870893391741362 @@ 4 2 -106.868138189094239 @@ 4 3 -106.769708811906924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5342 % Double Excitation Contribution (+/-): 0.6941 % / 1.7717 % ||T1||/||T2|| : 6.2892 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 | | 0.654097 | | 2 3 | 2 1 | 11 | | -0.227945 | | 3 2 | 1 1 | 5 | | 0.654100 | | 3 2 | 2 1 | 6 | | -0.227947 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036164 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031982 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031982 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197519 Printed all double excitations greater than 0.031406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3821 % Double Excitation Contribution (+/-): 0.7236 % / 1.8943 % ||T1||/||T2|| : 6.0991 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 | | 0.659562 | | 2 3 | 2 1 | 11 | | -0.215580 | | 3 2 | 1 1 | 5 | | -0.659504 | | 3 2 | 2 1 | 6 | | 0.215561 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036888 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.032412 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032415 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.032360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4226 % Double Excitation Contribution (+/-): 0.7704 % / 1.8070 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.226851 | | 2 3 | 2 1 | 11 | | 0.653255 | | 3 2 | 1 1 | 5 | | 0.226860 | | 3 2 | 2 1 | 6 | | 0.653296 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.034310 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.034306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032108 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 : -107.1473738252167180 Iter. 1: Coupled cluster CCSD energy : -107.1401788936596944 Iter. 2: Coupled cluster CCSD energy : -107.1423442420799006 Iter. 3: Coupled cluster CCSD energy : -107.1436240338482833 Iter. 4: Coupled cluster CCSD energy : -107.1435330303897757 Iter. 5: Coupled cluster CCSD energy : -107.1434982755153698 Iter. 6: Coupled cluster CCSD energy : -107.1434758437426922 Iter. 7: Coupled cluster CCSD energy : -107.1434659868285451 Iter. 8: Coupled cluster CCSD energy : -107.1434632754749714 Iter. 9: Coupled cluster CCSD energy : -107.1434636927692452 Iter. 10: Coupled cluster CCSD energy : -107.1434637805920715 Iter. 11: Coupled cluster CCSD energy : -107.1434638434082700 Iter. 12: Coupled cluster CCSD energy : -107.1434638407979776 CCSD energy converged to within 0.10D-07 is -107.143463840798 Final 2-norm of the CC vector function: 1.29290581D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9352746665 Total RSTAR energy: -107.1473738252 Total CCSD energy: -107.1434638408 +--------------------------------------------+ ! 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 0.2496881041 6.7943589329 2 0.3051237424 8.3028393863 3 0.3240656876 8.8182759338 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.893775736713522 @@ 1 2 -106.838340098387008 @@ 1 3 -106.819398153224498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4923 % Double Excitation Contribution : 4.5077 % ||T1||/||T2|| : 4.6027 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 | | 0.886656 | | 1 1 | 2 2 | 14 | | -0.346358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.057434 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.069713 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.050632 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066871 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050193 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.050632 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066871 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4539 % Double Excitation Contribution : 4.5461 % ||T1||/||T2|| : 4.5822 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 | | 0.633807 | | 2 2 | 2 1 | 26 | | -0.257162 | | 3 3 | 1 1 | 30 | | -0.633807 | | 3 3 | 2 1 | 31 | | 0.257162 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.057695 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.064882 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.044119 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.043253 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.043253 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.057695 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.064882 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.044119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195401 Printed all double excitations greater than 0.042643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2533 % Double Excitation Contribution : 4.7467 % ||T1||/||T2|| : 4.4796 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 | | 0.656971 | | 3 3 | 1 1 | 30 | | 0.656971 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.052215 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.062135 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.045396 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.054947 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.047429 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.047429 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.052215 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.062135 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.045396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043574 -------------------------- 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 0.2475046495 6.7349441110 2 0.2947357619 8.0201680573 3 0.3013939233 8.2013458448 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.895959191307711 @@ 1 2 -106.848728078903576 @@ 1 3 -106.842069917523403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3763 % Double Excitation Contribution (+/-): 0.5006 % / 1.1230 % ||T1||/||T2|| : 7.7839 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 | | 0.889529 | | 1 1 | 2 2 | 14 | | -0.360317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.026812 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.034876 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027784 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033651 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027784 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6997 % Double Excitation Contribution (+/-): 0.5042 % / 0.7961 % ||T1||/||T2|| : 8.7123 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 | | 0.617810 | | 2 2 | 2 1 | 26 | | -0.295964 | | 3 3 | 1 1 | 30 | | 0.617810 | | 3 3 | 2 1 | 31 | | -0.295964 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025890 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.022864 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5914 % Double Excitation Contribution (+/-): 0.3006 % / 1.1080 % ||T1||/||T2|| : 8.3662 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 | | 0.634059 | | 2 2 | 2 1 | 26 | | -0.277408 | | 3 3 | 1 1 | 30 | | -0.634059 | | 3 3 | 2 1 | 31 | | 0.277408 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.027225 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.027127 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025589 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025589 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.027225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023737 ******************************************************************************* -------------------------- 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 0.2407978338 6.5524423725 2 0.3153882780 8.5821516083 3 0.3282077657 8.9309876122 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.902666006998089 @@ 2 2 -106.828075562785855 @@ 2 3 -106.815256075133576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2001 % Double Excitation Contribution : 4.7999 % ||T1||/||T2|| : 4.4535 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 | | 0.888660 | | 1 2 | 2 1 | 12 | | -0.338402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.047727 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.065314 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.084729 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.062439 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.045622 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.051495 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.066203 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.047968 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.051782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5075 % Double Excitation Contribution : 4.4925 % ||T1||/||T2|| : 4.6108 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 | | 0.892034 | | 2 1 | 2 2 | 7 | | -0.374125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.042763 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.051548 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.068759 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050471 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.048365 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066289 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.054698 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.068737 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.049793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4635 % Double Excitation Contribution : 4.5365 % ||T1||/||T2|| : 4.5873 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 | | 0.296675 | | 1 2 | 2 1 | 12 | | 0.867488 | | 1 2 | 3 1 | 13 | | 0.289391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.051035 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.045638 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.056740 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.082403 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.062191 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.044035 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.061962 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.047879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042598 ******************************************************************************* -------------------------- 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 0.2381517976 6.4804400648 2 0.3128365872 8.5127165682 3 0.3236544262 8.8070849413 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.905312043197725 @@ 2 2 -106.830627253634830 @@ 2 3 -106.819809414644737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4501 % Double Excitation Contribution (+/-): 0.3800 % / 1.1699 % ||T1||/||T2|| : 7.9701 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 | | 0.890194 | | 1 2 | 2 1 | 12 | | -0.369465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.030591 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041558 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.031087 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.026124 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.027509 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.033405 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | -0.025996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4806 % Double Excitation Contribution (+/-): 0.4317 % / 1.0877 % ||T1||/||T2|| : 8.0507 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 | | 0.894113 | | 2 1 | 2 2 | 7 | | -0.398801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026240 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033633 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025036 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027774 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033387 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.027098 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.034651 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.024994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5383 % Double Excitation Contribution (+/-): 0.3519 % / 1.1098 % ||T1||/||T2|| : 8.2105 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 | | 0.333583 | | 1 2 | 2 1 | 12 | | 0.857245 | | 1 2 | 3 1 | 13 | | 0.305314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.025283 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.027669 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.038046 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.030341 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024180 ******************************************************************************* -------------------------- 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 0.2407978338 6.5524423725 2 0.3153882780 8.5821516083 3 0.3282077657 8.9309876122 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.902666006998089 @@ 3 2 -106.828075562785855 @@ 3 3 -106.815256075133576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2001 % Double Excitation Contribution : 4.7999 % ||T1||/||T2|| : 4.4535 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 | | 0.888660 | | 1 3 | 2 1 | 14 | | -0.338402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.051495 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.066203 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.047968 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.047727 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.065314 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.084729 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.062439 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.045622 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.051782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5075 % Double Excitation Contribution : 4.4925 % ||T1||/||T2|| : 4.6108 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 | | 0.892034 | | 3 1 | 2 2 | 7 | | -0.374125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.048365 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066289 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.049793 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.042763 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.051548 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.068759 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050471 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.054698 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.068737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4635 % Double Excitation Contribution : 4.5365 % ||T1||/||T2|| : 4.5873 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 | | 0.296675 | | 1 3 | 2 1 | 14 | | 0.867488 | | 1 3 | 3 1 | 15 | | 0.289391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.051035 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.044035 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.061962 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.047879 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.045638 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.056740 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.082403 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.062191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042598 ******************************************************************************* -------------------------- 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 0.2381517976 6.4804400648 2 0.3128365872 8.5127165682 3 0.3236544262 8.8070849413 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.905312043197725 @@ 3 2 -106.830627253634830 @@ 3 3 -106.819809414644737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4501 % Double Excitation Contribution (+/-): 0.3800 % / 1.1699 % ||T1||/||T2|| : 7.9701 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 | | 0.890194 | | 1 3 | 2 1 | 14 | | -0.369465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.026124 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.033405 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.030591 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041558 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.031087 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | -0.025996 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.027509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4806 % Double Excitation Contribution (+/-): 0.4317 % / 1.0877 % ||T1||/||T2|| : 8.0507 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 | | 0.894113 | | 3 1 | 2 2 | 7 | | -0.398801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033387 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.024994 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026240 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033633 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025036 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.027098 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.034651 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5383 % Double Excitation Contribution (+/-): 0.3519 % / 1.1098 % ||T1||/||T2|| : 8.2105 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 | | 0.333583 | | 1 3 | 2 1 | 14 | | 0.857245 | | 1 3 | 3 1 | 15 | | 0.305314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.025283 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030977 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.027669 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.038046 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.030341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024180 ******************************************************************************* -------------------------- 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 0.3051238577 8.3028425231 2 0.3065277101 8.3410432913 3 0.4072665007 11.0822852262 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.838339983111581 @@ 4 2 -106.836936130668462 @@ 4 3 -106.736197340104653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1350 % Double Excitation Contribution : 4.8650 % ||T1||/||T2|| : 4.4221 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 | | 0.632750 | | 2 3 | 2 1 | 11 | | -0.256725 | | 3 2 | 1 1 | 5 | | 0.632751 | | 3 2 | 2 1 | 6 | | -0.256725 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.044649 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059667 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048290 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048290 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.044649 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4219 % Double Excitation Contribution : 4.5781 % ||T1||/||T2|| : 4.5654 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 | | -0.633961 | | 2 3 | 2 1 | 11 | | 0.256473 | | 3 2 | 1 1 | 5 | | 0.633961 | | 3 2 | 2 1 | 6 | | -0.256473 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.058865 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.043646 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048083 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.048083 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058865 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.043646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2281 % Double Excitation Contribution : 4.7719 % ||T1||/||T2|| : 4.4672 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 | | 0.268684 | | 2 3 | 2 1 | 11 | | 0.629216 | | 3 2 | 1 1 | 5 | | 0.268679 | | 3 2 | 2 1 | 6 | | 0.629203 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059571 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.048634 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.048695 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.048635 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.048696 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043689 ******************************************************************************* -------------------------- 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 0.3013887946 8.2012062852 2 0.3058961282 8.3238570729 3 0.4047924009 11.0149615458 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.842075046242826 @@ 4 2 -106.837567712593383 @@ 4 3 -106.738671439913105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5914 % Double Excitation Contribution (+/-): 0.3006 % / 1.1081 % ||T1||/||T2|| : 8.3660 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 | | 0.634058 | | 2 3 | 2 1 | 11 | | -0.277404 | | 3 2 | 1 1 | 5 | | 0.634058 | | 3 2 | 2 1 | 6 | | -0.277404 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029350 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5032 % Double Excitation Contribution (+/-): 0.3142 % / 1.1827 % ||T1||/||T2|| : 8.1123 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 | | 0.642932 | | 2 3 | 2 1 | 11 | | -0.262653 | | 3 2 | 1 1 | 5 | | -0.642934 | | 3 2 | 2 1 | 6 | | 0.262654 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.030210 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.030210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5000 % Double Excitation Contribution (+/-): 0.3474 % / 1.1526 % ||T1||/||T2|| : 8.1036 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 | | 0.292922 | | 2 3 | 2 1 | 11 | | 0.628522 | | 3 2 | 1 1 | 5 | | 0.292923 | | 3 2 | 2 1 | 6 | | 0.628523 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028945 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024495 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 : -107.1434638407979776 Iter. 1: Coupled cluster CC3 energy : -107.1473031574424084 Iter. 2: Coupled cluster CC3 energy : -107.1468139985100265 Iter. 3: Coupled cluster CC3 energy : -107.1469229523034699 Iter. 4: Coupled cluster CC3 energy : -107.1469619068990369 Iter. 5: Coupled cluster CC3 energy : -107.1469707976412309 Iter. 6: Coupled cluster CC3 energy : -107.1469701694267513 Iter. 7: Coupled cluster CC3 energy : -107.1469699975803849 Iter. 8: Coupled cluster CC3 energy : -107.1469700038128536 CC3 energy converged to within 0.10D-07 is -107.146970003813 Final 2-norm of the CC vector function: 6.11431597D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9352746665 Total RSTAR energy: -107.1434638408 Total CC3 energy: -107.1469700038 +--------------------------------------------+ ! 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= 0.324066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2463584562 6.7037546056 2 0.3061345018 8.3303435473 3 0.3218576302 8.7581916376 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.900611547590572 @@ 1 2 -106.840835502054588 @@ 1 3 -106.825112373564167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9232 % Double Excitation Contribution : 9.0768 % ||T1||/||T2|| : 3.1650 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 | | 0.867963 | | 1 1 | 2 2 | 14 | | -0.327345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.090159 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070571 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.074914 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092183 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.102608 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.074914 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092183 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.102608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5650 % Double Excitation Contribution : 7.4350 % ||T1||/||T2|| : 3.5284 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 | | 0.622677 | | 2 2 | 2 1 | 26 | | -0.256486 | | 3 3 | 1 1 | 30 | | -0.622677 | | 3 3 | 2 1 | 31 | | 0.256486 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084153 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083380 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061820 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061820 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084153 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192421 Printed all double excitations greater than 0.054534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8942 % Double Excitation Contribution : 9.1058 % ||T1||/||T2|| : 3.1594 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 | | 0.647332 | | 3 3 | 1 1 | 30 | | 0.647332 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.081781 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083139 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.102612 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.073065 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.069829 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.073065 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.069829 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081781 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.083139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.190677 Printed all double excitations greater than 0.060352 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= 0.321858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246369 6.704043 2 0.306135 8.330349 3 0.321866 8.758413 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.825104249395508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9329 % Double Excitation Contribution : 9.0671 % ||T1||/||T2|| : 3.1668 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 | | 0.868015 | | 1 1 | 2 2 | 14 | | -0.327351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.090099 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070564 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.074842 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092114 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.102557 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.074842 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092114 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.102557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.190717 Printed all double excitations greater than 0.060223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5700 % Double Excitation Contribution : 7.4300 % ||T1||/||T2|| : 3.5297 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 | | 0.622724 | | 2 2 | 2 1 | 26 | | -0.256426 | | 3 3 | 1 1 | 30 | | -0.622724 | | 3 3 | 2 1 | 31 | | 0.256426 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084105 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083355 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061793 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061793 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084105 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192427 Printed all double excitations greater than 0.054516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9031 % Double Excitation Contribution : 9.0969 % ||T1||/||T2|| : 3.1611 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 | | 0.647364 | | 3 3 | 1 1 | 30 | | 0.647364 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.081737 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083106 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.102528 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.073018 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.069797 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.073018 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.069797 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.081737 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.083106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060322 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= 0.306135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246430 6.705713 2 0.306148 8.330710 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.840822033264246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0020 % Double Excitation Contribution : 8.9980 % ||T1||/||T2|| : 3.1802 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 | | 0.868349 | | 1 1 | 2 2 | 14 | | -0.327477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.089714 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070610 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.074271 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.091568 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.102172 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.074271 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.091568 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.102172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.190790 Printed all double excitations greater than 0.059993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6034 % Double Excitation Contribution : 7.3966 % ||T1||/||T2|| : 3.5383 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 | | 0.622879 | | 2 2 | 2 1 | 26 | | -0.256374 | | 3 3 | 1 1 | 30 | | -0.622879 | | 3 3 | 2 1 | 31 | | 0.256374 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083826 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.083199 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061617 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061617 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083826 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.083199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192461 Printed all double excitations greater than 0.054393 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246687 6.712682 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246687 6.712682 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 -106.900283456864301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2452 % Double Excitation Contribution : 8.7548 % ||T1||/||T2|| : 3.2284 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 | | 0.869317 | | 1 1 | 2 2 | 14 | | -0.328513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.088321 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070728 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.072249 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.089611 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.100773 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.072249 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.089611 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.100773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.191045 Printed all double excitations greater than 0.059177 -------------------------- 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= 0.301394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2448533890 6.6627996435 2 0.2975837966 8.0976670238 3 0.3033542239 8.2546883384 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.902116614803148 @@ 1 2 -106.849386207218927 @@ 1 3 -106.843615779907651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3145 % Double Excitation Contribution (+/-): 1.3729 % / 2.3126 % ||T1||/||T2|| : 5.1121 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 | | 0.885511 | | 1 1 | 2 2 | 14 | | -0.344483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.042572 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042835 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.046583 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045931 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052081 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042835 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.046583 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045931 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196280 Printed all double excitations greater than 0.038395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6916 % Double Excitation Contribution (+/-): 1.0781 % / 1.2303 % ||T1||/||T2|| : 6.5054 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 | | 0.616603 | | 2 2 | 2 1 | 26 | | -0.293156 | | 3 3 | 1 1 | 30 | | 0.616603 | | 3 3 | 2 1 | 31 | | -0.293156 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034492 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.043358 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034703 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031241 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034703 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031241 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5073 % Double Excitation Contribution (+/-): 0.5540 % / 1.9387 % ||T1||/||T2|| : 6.2543 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 | | 0.630636 | | 2 2 | 2 1 | 26 | | -0.275962 | | 3 3 | 1 1 | 30 | | -0.630636 | | 3 3 | 2 1 | 31 | | 0.275962 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036215 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.047661 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038111 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.035766 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038111 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.035766 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031577 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= 0.303354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244839 6.662409 2 0.297597 8.098035 3 0.303368 8.255064 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.843601960484747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3104 % Double Excitation Contribution (+/-): 1.3746 % / 2.3150 % ||T1||/||T2|| : 5.1091 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 | | 0.885495 | | 1 1 | 2 2 | 14 | | -0.344480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.042599 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042870 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.046617 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045954 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052104 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042870 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.046617 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045954 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6916 % Double Excitation Contribution (+/-): 1.0781 % / 1.2303 % ||T1||/||T2|| : 6.5054 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 | | 0.616604 | | 2 2 | 2 1 | 26 | | -0.293157 | | 3 3 | 1 1 | 30 | | 0.616604 | | 3 3 | 2 1 | 31 | | -0.293157 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034492 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.043358 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034703 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031241 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034703 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031241 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5073 % Double Excitation Contribution (+/-): 0.5540 % / 1.9387 % ||T1||/||T2|| : 6.2543 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 | | 0.630636 | | 2 2 | 2 1 | 26 | | -0.275962 | | 3 3 | 1 1 | 30 | | -0.630636 | | 3 3 | 2 1 | 31 | | 0.275962 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036215 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.047661 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038111 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.035766 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038111 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.035766 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031577 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= 0.297597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244879 6.663502 2 0.297585 8.097711 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.849384587277385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3220 % Double Excitation Contribution (+/-): 1.3699 % / 2.3081 % ||T1||/||T2|| : 5.1175 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 | | 0.885566 | | 1 1 | 2 2 | 14 | | -0.344467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.042515 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042780 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.046520 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045888 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.052036 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042780 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.046520 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045888 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.052036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6946 % Double Excitation Contribution (+/-): 1.0765 % / 1.2289 % ||T1||/||T2|| : 6.5097 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 | | 0.616620 | | 2 2 | 2 1 | 26 | | -0.293145 | | 3 3 | 1 1 | 30 | | 0.616620 | | 3 3 | 2 1 | 31 | | -0.293145 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034468 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.043302 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034669 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.031222 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034669 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.031222 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197681 Printed all double excitations greater than 0.030367 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245064 6.668540 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245066 6.668592 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 -106.901903743932579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4288 % Double Excitation Contribution (+/-): 1.3207 % / 2.2505 % ||T1||/||T2|| : 5.1963 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 | | 0.885850 | | 1 1 | 2 2 | 14 | | -0.345155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.041912 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.041792 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.045629 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045202 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051381 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.041792 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.045629 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045202 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037795 ******************************************************************************* -------------------------- 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= 0.328208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2399988505 6.5307009302 2 0.3144040130 8.5553683941 3 0.3300392287 8.9808242556 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.906971153339825 @@ 2 2 -106.832565990841218 @@ 2 3 -106.816930775146062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2681 % Double Excitation Contribution : 8.7319 % ||T1||/||T2|| : 3.2330 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 | | 0.870594 | | 1 2 | 2 1 | 12 | | -0.326961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.077660 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.098615 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.113702 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061439 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.070722 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.073250 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087921 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.097053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191069 Printed all double excitations greater than 0.059100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6505 % Double Excitation Contribution : 8.3495 % ||T1||/||T2|| : 3.3131 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 | | 0.873142 | | 2 1 | 2 2 | 7 | | -0.368631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075102 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087546 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100199 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070856 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.085041 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098056 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.082192 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191469 Printed all double excitations greater than 0.057791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1793 % Double Excitation Contribution : 7.8207 % ||T1||/||T2|| : 3.4332 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 | | 0.285519 | | 1 2 | 2 1 | 12 | | 0.854588 | | 1 2 | 3 1 | 13 | | 0.281304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.061274 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.072186 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.084960 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107308 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061762 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.063408 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.073725 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.087426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192020 Printed all double excitations greater than 0.055931 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= 0.330039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239994 6.530566 2 0.314396 8.555138 3 0.330034 8.980682 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.816936002101869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2617 % Double Excitation Contribution : 8.7383 % ||T1||/||T2|| : 3.2317 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 | | 0.870562 | | 1 2 | 2 1 | 12 | | -0.326947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.077706 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.098662 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.113737 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061442 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.070771 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.073287 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087967 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.097087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191062 Printed all double excitations greater than 0.059121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6445 % Double Excitation Contribution : 8.3555 % ||T1||/||T2|| : 3.3118 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 | | 0.873111 | | 2 1 | 2 2 | 7 | | -0.368615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075148 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087591 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100230 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070905 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.085089 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098092 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.082224 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1743 % Double Excitation Contribution : 7.8257 % ||T1||/||T2|| : 3.4320 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 | | 0.285512 | | 1 2 | 2 1 | 12 | | 0.854566 | | 1 2 | 3 1 | 13 | | 0.281287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.061302 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.072224 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.084998 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.107331 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061759 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.063450 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.073765 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.087456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192015 Printed all double excitations greater than 0.055949 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= 0.314396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240031 6.531579 2 0.314430 8.556085 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.832539664406312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3154 % Double Excitation Contribution : 8.6846 % ||T1||/||T2|| : 3.2426 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 | | 0.870831 | | 1 2 | 2 1 | 12 | | -0.327033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.077314 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.098279 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.113451 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061473 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.070314 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.072958 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087528 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.096777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191118 Printed all double excitations greater than 0.058939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6964 % Double Excitation Contribution : 8.3036 % ||T1||/||T2|| : 3.3231 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 | | 0.873395 | | 2 1 | 2 2 | 7 | | -0.368644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.074724 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087166 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099923 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.070454 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.084653 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097782 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.081913 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057632 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240208 6.536396 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240208 6.536393 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.906761982793313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5514 % Double Excitation Contribution : 8.4486 % ||T1||/||T2|| : 3.2919 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 | | 0.871936 | | 1 2 | 2 1 | 12 | | -0.327603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.075603 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.096598 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.112192 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061608 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.068215 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.071526 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.085490 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.095322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.191365 Printed all double excitations greater than 0.058133 ******************************************************************************* -------------------------- 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= 0.323654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2383718362 6.4864276188 2 0.3125682521 8.5054148002 3 0.3259708989 8.8701193700 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.908598167645138 @@ 2 2 -106.834401751696277 @@ 2 3 -106.820999104958275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9261 % Double Excitation Contribution (+/-): 0.8732 % / 2.2007 % ||T1||/||T2|| : 5.6153 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 | | 0.886731 | | 1 2 | 2 1 | 12 | | -0.357117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.037691 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048084 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056831 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.036116 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.037050 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040380 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044893 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.043539 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.049433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.035065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9214 % Double Excitation Contribution (+/-): 0.9940 % / 2.0846 % ||T1||/||T2|| : 5.6109 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 | | 0.888079 | | 2 1 | 2 2 | 7 | | -0.394826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.042350 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041843 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049888 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.035915 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040126 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043130 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043998 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049806 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.041564 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2997 % Double Excitation Contribution (+/-): 0.7394 % / 1.9608 % ||T1||/||T2|| : 6.0028 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 | | 0.317383 | | 1 2 | 2 1 | 12 | | 0.857670 | | 1 2 | 3 1 | 13 | | 0.299122 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.033710 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.041955 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050607 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.032919 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.036804 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036525 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032865 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= 0.325971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238361 6.486123 2 0.312559 8.505177 3 0.325988 8.870595 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 -106.820981614334158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9227 % Double Excitation Contribution (+/-): 0.8742 % / 2.2031 % ||T1||/||T2|| : 5.6122 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 | | 0.886733 | | 1 2 | 2 1 | 12 | | -0.357063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.037730 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048115 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056852 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.036154 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.037073 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040410 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044930 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.043555 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.049459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9182 % Double Excitation Contribution (+/-): 0.9951 % / 2.0867 % ||T1||/||T2|| : 5.6079 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 | | 0.888058 | | 2 1 | 2 2 | 7 | | -0.394825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.042386 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041867 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049913 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.035948 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040155 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043162 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.044021 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049827 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.041585 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2997 % Double Excitation Contribution (+/-): 0.7394 % / 1.9609 % ||T1||/||T2|| : 6.0027 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 | | 0.317341 | | 1 2 | 2 1 | 12 | | 0.857686 | | 1 2 | 3 1 | 13 | | 0.299115 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.033709 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.041955 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050607 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.032919 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.036802 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036525 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.044152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032865 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= 0.312559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238387 6.486834 2 0.312586 8.505907 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.834383678741276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9417 % Double Excitation Contribution (+/-): 0.8675 % / 2.1908 % ||T1||/||T2|| : 5.6301 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 | | 0.886814 | | 1 2 | 2 1 | 12 | | -0.357112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.037550 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047937 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056723 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.035949 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.036924 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040198 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044732 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.043407 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.049317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9371 % Double Excitation Contribution (+/-): 0.9881 % / 2.0748 % ||T1||/||T2|| : 5.6258 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 | | 0.888171 | | 2 1 | 2 2 | 7 | | -0.394814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.042196 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041723 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049777 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.035747 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.039951 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.042966 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043879 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049686 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.041442 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035002 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238521 6.490485 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238522 6.490515 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.908447956267793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0405 % Double Excitation Contribution (+/-): 0.8324 % / 2.1271 % ||T1||/||T2|| : 5.7262 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 | | 0.887100 | | 1 2 | 2 1 | 12 | | -0.357691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.036631 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047010 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056036 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.034892 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.036165 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.039046 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.043700 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.042590 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.048563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034407 ******************************************************************************* -------------------------- 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= 0.328208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2399988505 6.5307009302 2 0.3144040130 8.5553683941 3 0.3300392287 8.9808242556 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.906971153339811 @@ 3 2 -106.832565990841218 @@ 3 3 -106.816930775146062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2681 % Double Excitation Contribution : 8.7319 % ||T1||/||T2|| : 3.2330 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 | | 0.870594 | | 1 3 | 2 1 | 14 | | -0.326961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.070722 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087921 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.097053 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.077660 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.098615 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.113702 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061439 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.073250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191069 Printed all double excitations greater than 0.059100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6505 % Double Excitation Contribution : 8.3495 % ||T1||/||T2|| : 3.3131 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 | | 0.873142 | | 3 1 | 2 2 | 7 | | -0.368631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070856 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.085041 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098056 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075102 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087546 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100199 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.082192 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191469 Printed all double excitations greater than 0.057791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1793 % Double Excitation Contribution : 7.8207 % ||T1||/||T2|| : 3.4332 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 | | 0.285519 | | 1 3 | 2 1 | 14 | | 0.854588 | | 1 3 | 3 1 | 15 | | 0.281304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.061274 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.063408 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.073725 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.087426 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.072186 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.084960 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107308 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192020 Printed all double excitations greater than 0.055931 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= 0.330039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239994 6.530566 2 0.314396 8.555138 3 0.330034 8.980682 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.816936002101869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2617 % Double Excitation Contribution : 8.7383 % ||T1||/||T2|| : 3.2317 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 | | 0.870562 | | 1 3 | 2 1 | 14 | | -0.326947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.070771 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087967 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.097087 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.077706 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.098662 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.113737 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061442 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.073287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191062 Printed all double excitations greater than 0.059121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6445 % Double Excitation Contribution : 8.3555 % ||T1||/||T2|| : 3.3118 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 | | 0.873111 | | 3 1 | 2 2 | 7 | | -0.368615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070905 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.085089 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098092 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075148 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087591 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100230 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.082224 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1743 % Double Excitation Contribution : 7.8257 % ||T1||/||T2|| : 3.4320 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 | | 0.285512 | | 1 3 | 2 1 | 14 | | 0.854566 | | 1 3 | 3 1 | 15 | | 0.281287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.061302 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.063450 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.073765 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.087456 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.072224 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.084998 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.107331 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192015 Printed all double excitations greater than 0.055949 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= 0.314396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240031 6.531579 2 0.314430 8.556085 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.832539664406312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3154 % Double Excitation Contribution : 8.6846 % ||T1||/||T2|| : 3.2426 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 | | 0.870831 | | 1 3 | 2 1 | 14 | | -0.327033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.070314 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087528 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.096777 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.077314 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.098279 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.113451 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061473 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.072958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191118 Printed all double excitations greater than 0.058939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6964 % Double Excitation Contribution : 8.3036 % ||T1||/||T2|| : 3.3231 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 | | 0.873395 | | 3 1 | 2 2 | 7 | | -0.368644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.070454 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.084653 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097782 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.074724 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087166 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099923 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.081913 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057632 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240208 6.536396 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240208 6.536393 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.906761982793299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5514 % Double Excitation Contribution : 8.4486 % ||T1||/||T2|| : 3.2919 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 | | 0.871936 | | 1 3 | 2 1 | 14 | | -0.327603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.068215 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.085490 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.095322 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.075603 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.096598 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.112192 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061608 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.071526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.191365 Printed all double excitations greater than 0.058133 ******************************************************************************* -------------------------- 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= 0.323654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2383718362 6.4864276188 2 0.3125682521 8.5054148002 3 0.3259708989 8.8701193700 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.908598167645138 @@ 3 2 -106.834401751696277 @@ 3 3 -106.820999104958275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9261 % Double Excitation Contribution (+/-): 0.8732 % / 2.2007 % ||T1||/||T2|| : 5.6153 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 | | 0.886731 | | 1 3 | 2 1 | 14 | | -0.357117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.036116 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044893 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.049433 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.037691 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048084 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056831 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.037050 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.043539 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.035065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9214 % Double Excitation Contribution (+/-): 0.9940 % / 2.0846 % ||T1||/||T2|| : 5.6109 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 | | 0.888079 | | 3 1 | 2 2 | 7 | | -0.394826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.035915 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043130 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049806 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.042350 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041843 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049888 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.041564 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035614 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040126 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2997 % Double Excitation Contribution (+/-): 0.7394 % / 1.9608 % ||T1||/||T2|| : 6.0028 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 | | 0.317383 | | 1 3 | 2 1 | 14 | | 0.857670 | | 1 3 | 3 1 | 15 | | 0.299122 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.036804 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044152 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.033710 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.041955 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050607 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.032919 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032865 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= 0.325971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238361 6.486123 2 0.312559 8.505177 3 0.325988 8.870595 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 -106.820981614334144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9227 % Double Excitation Contribution (+/-): 0.8742 % / 2.2031 % ||T1||/||T2|| : 5.6122 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 | | 0.886733 | | 1 3 | 2 1 | 14 | | -0.357063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.036154 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044930 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.049459 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.037730 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048115 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056852 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.037073 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.043555 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9182 % Double Excitation Contribution (+/-): 0.9951 % / 2.0867 % ||T1||/||T2|| : 5.6079 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 | | 0.888058 | | 3 1 | 2 2 | 7 | | -0.394825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.035948 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043162 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049827 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.042386 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041867 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049913 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.041585 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035621 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040155 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.044021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2997 % Double Excitation Contribution (+/-): 0.7394 % / 1.9609 % ||T1||/||T2|| : 6.0027 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 | | 0.317341 | | 1 3 | 2 1 | 14 | | 0.857686 | | 1 3 | 3 1 | 15 | | 0.299115 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.036802 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.044152 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.033709 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.041955 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050607 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.032919 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032865 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= 0.312559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238387 6.486834 2 0.312586 8.505907 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.834383678741276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9417 % Double Excitation Contribution (+/-): 0.8675 % / 2.1908 % ||T1||/||T2|| : 5.6301 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 | | 0.886814 | | 1 3 | 2 1 | 14 | | -0.357112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.035949 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044732 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.049317 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.037550 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047937 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056723 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.036924 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.043407 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9371 % Double Excitation Contribution (+/-): 0.9881 % / 2.0748 % ||T1||/||T2|| : 5.6258 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 | | 0.888171 | | 3 1 | 2 2 | 7 | | -0.394814 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.035747 | | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.042966 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049686 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.042196 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041723 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049777 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.041442 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035622 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.039951 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.035002 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238521 6.490485 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238522 6.490515 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.908447956267779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0405 % Double Excitation Contribution (+/-): 0.8324 % / 2.1271 % ||T1||/||T2|| : 5.7262 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 | | 0.887100 | | 1 3 | 2 1 | 14 | | -0.357691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.034892 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.043700 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.048563 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.036631 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047010 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056036 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.036165 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.042590 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.039046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034407 ******************************************************************************* -------------------------- 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= 0.407267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3060380445 8.3277188124 2 0.3076284607 8.3709962379 3 0.4077352425 11.0950403387 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.840931959287701 @@ 4 2 -106.839341543118181 @@ 4 3 -106.739234761346637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6906 % Double Excitation Contribution : 8.3094 % ||T1||/||T2|| : 3.3218 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 | | 0.619807 | | 2 3 | 2 1 | 11 | | -0.255084 | | 3 2 | 1 1 | 5 | | 0.619807 | | 3 2 | 2 1 | 6 | | -0.255084 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066238 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078465 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060588 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068187 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060588 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068187 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066238 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9285 % Double Excitation Contribution : 8.0715 % ||T1||/||T2|| : 3.3748 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 | | -0.621346 | | 2 3 | 2 1 | 11 | | 0.253817 | | 3 2 | 1 1 | 5 | | 0.621346 | | 3 2 | 2 1 | 6 | | -0.253817 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065172 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077954 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060705 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068304 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.060705 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068304 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065172 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191759 Printed all double excitations greater than 0.056821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8283 % Double Excitation Contribution : 8.1717 % ||T1||/||T2|| : 3.3522 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 | | 0.263108 | | 2 3 | 2 1 | 11 | | 0.618092 | | 3 2 | 1 1 | 5 | | 0.263104 | | 3 2 | 2 1 | 6 | | 0.618083 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.076741 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.063811 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.066754 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.067444 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.063812 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.066755 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.067445 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.076742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191654 Printed all double excitations greater than 0.057172 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= 0.407735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306038 8.327705 2 0.307628 8.370985 3 0.407735 11.095036 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.739234927198581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6906 % Double Excitation Contribution : 8.3094 % ||T1||/||T2|| : 3.3218 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 | | 0.619807 | | 2 3 | 2 1 | 11 | | -0.255084 | | 3 2 | 1 1 | 5 | | 0.619807 | | 3 2 | 2 1 | 6 | | -0.255084 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066238 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.078465 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060587 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068187 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060587 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068187 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066238 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9285 % Double Excitation Contribution : 8.0715 % ||T1||/||T2|| : 3.3748 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 | | -0.621346 | | 2 3 | 2 1 | 11 | | 0.253817 | | 3 2 | 1 1 | 5 | | 0.621346 | | 3 2 | 2 1 | 6 | | -0.253817 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065172 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077954 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060705 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.068304 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.060705 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068304 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065172 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191759 Printed all double excitations greater than 0.056821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8283 % Double Excitation Contribution : 8.1717 % ||T1||/||T2|| : 3.3522 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 | | 0.263109 | | 2 3 | 2 1 | 11 | | 0.618091 | | 3 2 | 1 1 | 5 | | 0.263106 | | 3 2 | 2 1 | 6 | | 0.618083 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.076741 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.063811 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.066754 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.067444 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.063812 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.066755 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.067445 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.076742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191654 Printed all double excitations greater than 0.057172 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= 0.307628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306149 8.330739 2 0.307723 8.373575 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.839246782991580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9531 % Double Excitation Contribution : 8.0469 % ||T1||/||T2|| : 3.3804 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 | | 0.620788 | | 2 3 | 2 1 | 11 | | -0.255238 | | 3 2 | 1 1 | 5 | | 0.620788 | | 3 2 | 2 1 | 6 | | -0.255238 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.064752 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077377 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.058905 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066988 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.058905 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066988 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064752 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191784 Printed all double excitations greater than 0.056734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1989 % Double Excitation Contribution : 7.8011 % ||T1||/||T2|| : 3.4378 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 | | -0.622369 | | 2 3 | 2 1 | 11 | | 0.253951 | | 3 2 | 1 1 | 5 | | 0.622369 | | 3 2 | 2 1 | 6 | | -0.253951 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.063622 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076858 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.058981 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067081 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.058981 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.067081 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.063622 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.076858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192041 Printed all double excitations greater than 0.055861 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306150 8.330762 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 -106.840820124729490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9531 % Double Excitation Contribution : 8.0469 % ||T1||/||T2|| : 3.3804 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 | | 0.620788 | | 2 3 | 2 1 | 11 | | -0.255238 | | 3 2 | 1 1 | 5 | | 0.620788 | | 3 2 | 2 1 | 6 | | -0.255238 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.064752 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077377 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.058905 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066988 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.058905 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066988 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064752 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191784 Printed all double excitations greater than 0.056734 ******************************************************************************* -------------------------- 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= 0.404792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3033059242 8.2533740358 2 0.3071957380 8.3592212548 3 0.4057741654 11.0416767181 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.843664079642735 @@ 4 2 -106.839774265797871 @@ 4 3 -106.741195838380520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4068 % Double Excitation Contribution (+/-): 0.5781 % / 2.0151 % ||T1||/||T2|| : 6.1288 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 | | 0.630382 | | 2 3 | 2 1 | 11 | | -0.275700 | | 3 2 | 1 1 | 5 | | 0.630382 | | 3 2 | 2 1 | 6 | | -0.275700 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032900 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039422 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033857 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033857 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032900 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2780 % Double Excitation Contribution (+/-): 0.6127 % / 2.1093 % ||T1||/||T2|| : 5.9781 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 | | 0.638244 | | 2 3 | 2 1 | 11 | | -0.262629 | | 3 2 | 1 1 | 5 | | -0.638244 | | 3 2 | 2 1 | 6 | | 0.262629 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034083 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040407 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034432 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034432 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034083 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.032997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1787 % Double Excitation Contribution (+/-): 0.7543 % / 2.0670 % ||T1||/||T2|| : 5.8689 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 | | 0.285752 | | 2 3 | 2 1 | 11 | | 0.626653 | | 3 2 | 1 1 | 5 | | 0.285752 | | 3 2 | 2 1 | 6 | | 0.626654 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038133 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.034649 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.034649 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197159 Printed all double excitations greater than 0.033594 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= 0.405774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303313 8.253580 2 0.307203 8.359427 3 0.405782 11.041885 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.741188173418607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4068 % Double Excitation Contribution (+/-): 0.5781 % / 2.0151 % ||T1||/||T2|| : 6.1289 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 | | 0.630378 | | 2 3 | 2 1 | 11 | | -0.275708 | | 3 2 | 1 1 | 5 | | 0.630378 | | 3 2 | 2 1 | 6 | | -0.275708 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032900 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039422 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033857 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033857 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032900 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.032207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2780 % Double Excitation Contribution (+/-): 0.6127 % / 2.1093 % ||T1||/||T2|| : 5.9781 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 | | 0.638244 | | 2 3 | 2 1 | 11 | | -0.262629 | | 3 2 | 1 1 | 5 | | -0.638244 | | 3 2 | 2 1 | 6 | | 0.262629 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034083 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040407 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034432 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034432 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034083 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.032997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1787 % Double Excitation Contribution (+/-): 0.7543 % / 2.0670 % ||T1||/||T2|| : 5.8689 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 | | 0.285762 | | 2 3 | 2 1 | 11 | | 0.626649 | | 3 2 | 1 1 | 5 | | 0.285762 | | 3 2 | 2 1 | 6 | | 0.626650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.038133 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.034649 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.034649 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.038133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197158 Printed all double excitations greater than 0.033594 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= 0.307203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303341 8.254331 2 0.307274 8.361340 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.839696393736631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5016 % Double Excitation Contribution (+/-): 0.5554 % / 1.9429 % ||T1||/||T2|| : 6.2471 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 | | 0.630743 | | 2 3 | 2 1 | 11 | | -0.275712 | | 3 2 | 1 1 | 5 | | 0.630743 | | 3 2 | 2 1 | 6 | | -0.275712 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032092 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038839 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033223 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033223 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032092 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197486 Printed all double excitations greater than 0.031613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3750 % Double Excitation Contribution (+/-): 0.5882 % / 2.0368 % ||T1||/||T2|| : 6.0906 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 | | 0.638649 | | 2 3 | 2 1 | 11 | | -0.262568 | | 3 2 | 1 1 | 5 | | -0.638649 | | 3 2 | 2 1 | 6 | | 0.262568 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033288 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039819 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.033798 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033798 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033288 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032404 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303361 8.254867 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.843609229074914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5055 % Double Excitation Contribution (+/-): 0.5545 % / 1.9400 % ||T1||/||T2|| : 6.2521 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 | | 0.630734 | | 2 3 | 2 1 | 11 | | -0.275758 | | 3 2 | 1 1 | 5 | | 0.630734 | | 3 2 | 2 1 | 6 | | -0.275758 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032065 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038817 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033198 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033198 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032065 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031588 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9352746665 Total MP2 energy: -107.1434535116 Total CC2 energy: -107.1473738252 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2095650 | 5.70255 | 45994.194 | 92.22 | | ^1A1 | 2 | 0.2782725 | 7.57218 | 61073.744 | 93.16 | | ^1A1 | 3 | 0.2861120 | 7.78550 | 62794.335 | 91.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2086063 | 5.67647 | 45783.800 | 96.83 | | ^3A1 | 2 | 0.2718809 | 7.39825 | 59670.953 | 97.70 | | ^3A1 | 3 | 0.2764802 | 7.52341 | 60680.391 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2092128 | 5.69297 | 45916.900 | 92.23 | | ^1B1 | 2 | 0.2799676 | 7.61831 | 61445.793 | 92.45 | | ^1B1 | 3 | 0.3000079 | 8.16363 | 65844.131 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2086963 | 5.67891 | 45803.539 | 97.23 | | ^3B1 | 2 | 0.2787560 | 7.58534 | 61179.880 | 97.10 | | ^3B1 | 3 | 0.2964999 | 8.06817 | 65074.198 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2092128 | 5.69297 | 45916.900 | 92.23 | | ^1B2 | 2 | 0.2799676 | 7.61831 | 61445.793 | 92.45 | | ^1B2 | 3 | 0.3000079 | 8.16363 | 65844.131 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2086963 | 5.67891 | 45803.539 | 97.23 | | ^3B2 | 2 | 0.2787560 | 7.58534 | 61179.880 | 97.10 | | ^3B2 | 3 | 0.2964999 | 8.06817 | 65074.198 | 97.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2782733 | 7.57220 | 61073.937 | 92.48 | | ^1A2 | 2 | 0.2797858 | 7.61336 | 61405.876 | 92.82 | | ^1A2 | 3 | 0.3795318 | 10.32759 | 83297.607 | 92.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2764804 | 7.52342 | 60680.441 | 97.53 | | ^3A2 | 2 | 0.2792356 | 7.59839 | 61285.138 | 97.38 | | ^3A2 | 3 | 0.3776650 | 10.27679 | 82887.889 | 97.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9378088571 2 ^1A1 -106.8691013679 3 ^1A1 -106.8612617794 1 ^3A1 -106.9387674807 2 ^3A1 -106.8754929550 3 ^3A1 -106.8708936192 1 ^1B1 -106.9381610325 2 ^1B1 -106.8674061920 3 ^1B1 -106.8473658856 1 ^3B1 -106.9386775423 2 ^3B1 -106.8686177770 3 ^3B1 -106.8508739587 1 ^1B2 -106.9381610325 2 ^1B2 -106.8674061920 3 ^1B2 -106.8473658856 1 ^3B2 -106.9386775423 2 ^3B2 -106.8686177770 3 ^3B2 -106.8508739587 1 ^1A2 -106.8691004923 2 ^1A2 -106.8675880652 3 ^1A2 -106.7678419985 1 ^3A2 -106.8708933917 2 ^3A2 -106.8681381891 3 ^3A2 -106.7697088119 Total SCF energy: -106.9352746665 Total RSTAR energy: -107.1473738252 Total CCSD energy: -107.1434638408 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2496881 | 6.79436 | 54800.204 | 95.49 | | ^1A1 | 2 | 0.3051237 | 8.30284 | 66966.920 | 95.45 | | ^1A1 | 3 | 0.3240657 | 8.81828 | 71124.197 | 95.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2475046 | 6.73494 | 54320.991 | 98.38 | | ^3A1 | 2 | 0.2947358 | 8.02017 | 64687.022 | 98.70 | | ^3A1 | 3 | 0.3013939 | 8.20135 | 66148.320 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2407978 | 6.55244 | 52849.015 | 95.20 | | ^1B1 | 2 | 0.3153883 | 8.58215 | 69219.725 | 95.51 | | ^1B1 | 3 | 0.3282078 | 8.93099 | 72033.278 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2381518 | 6.48044 | 52268.278 | 98.45 | | ^3B1 | 2 | 0.3128366 | 8.51272 | 68659.694 | 98.48 | | ^3B1 | 3 | 0.3236544 | 8.80708 | 71033.935 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2407978 | 6.55244 | 52849.015 | 95.20 | | ^1B2 | 2 | 0.3153883 | 8.58215 | 69219.725 | 95.51 | | ^1B2 | 3 | 0.3282078 | 8.93099 | 72033.278 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2381518 | 6.48044 | 52268.278 | 98.45 | | ^3B2 | 2 | 0.3128366 | 8.51272 | 68659.694 | 98.48 | | ^3B2 | 3 | 0.3236544 | 8.80708 | 71033.935 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3051239 | 8.30284 | 66966.946 | 95.13 | | ^1A2 | 2 | 0.3065277 | 8.34104 | 67275.056 | 95.42 | | ^1A2 | 3 | 0.4072665 | 11.08229 | 89384.664 | 95.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3013888 | 8.20121 | 66147.194 | 98.59 | | ^3A2 | 2 | 0.3058961 | 8.32386 | 67136.439 | 98.50 | | ^3A2 | 3 | 0.4047924 | 11.01496 | 88841.662 | 98.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8937757367 2 ^1A1 -106.8383400984 3 ^1A1 -106.8193981532 1 ^3A1 -106.8959591913 2 ^3A1 -106.8487280789 3 ^3A1 -106.8420699175 1 ^1B1 -106.9026660070 2 ^1B1 -106.8280755628 3 ^1B1 -106.8152560751 1 ^3B1 -106.9053120432 2 ^3B1 -106.8306272536 3 ^3B1 -106.8198094146 1 ^1B2 -106.9026660070 2 ^1B2 -106.8280755628 3 ^1B2 -106.8152560751 1 ^3B2 -106.9053120432 2 ^3B2 -106.8306272536 3 ^3B2 -106.8198094146 1 ^1A2 -106.8383399831 2 ^1A2 -106.8369361307 3 ^1A2 -106.7361973401 1 ^3A2 -106.8420750462 2 ^3A2 -106.8375677126 3 ^3A2 -106.7386714399 Total SCF energy: -106.9352746665 Total RSTAR energy: -107.1434638408 Total CC3 energy: -107.1469700038 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2466865 | 6.71268 | 54141.438 | 91.25 | | ^1A1 | 2 | 0.3061480 | 8.33071 | 67191.712 | 92.60 | | ^1A1 | 3 | 0.3218658 | 8.75841 | 70641.367 | 90.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2450663 | 6.66859 | 53785.827 | 96.43 | | ^3A1 | 2 | 0.2975854 | 8.09771 | 65312.449 | 97.69 | | ^3A1 | 3 | 0.3033680 | 8.25506 | 66581.589 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2402080 | 6.53639 | 52719.566 | 91.55 | | ^1B1 | 2 | 0.3144303 | 8.55608 | 69009.482 | 91.70 | | ^1B1 | 3 | 0.3300340 | 8.98068 | 72434.090 | 92.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2385220 | 6.49052 | 52349.538 | 97.04 | | ^3B1 | 2 | 0.3125863 | 8.50591 | 68604.768 | 96.94 | | ^3B1 | 3 | 0.3259884 | 8.87060 | 71546.181 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2402080 | 6.53639 | 52719.566 | 91.55 | | ^1B2 | 2 | 0.3144303 | 8.55608 | 69009.482 | 91.70 | | ^1B2 | 3 | 0.3300340 | 8.98068 | 72434.090 | 92.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2385220 | 6.49052 | 52349.538 | 97.04 | | ^3B2 | 2 | 0.3125863 | 8.50591 | 68604.768 | 96.94 | | ^3B2 | 3 | 0.3259884 | 8.87060 | 71546.181 | 97.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3061499 | 8.33076 | 67192.131 | 91.95 | | ^1A2 | 2 | 0.3077232 | 8.37357 | 67537.440 | 92.20 | | ^1A2 | 3 | 0.4077351 | 11.09504 | 89487.505 | 91.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3033608 | 8.25487 | 66579.994 | 97.51 | | ^3A2 | 2 | 0.3072736 | 8.36134 | 67438.762 | 97.38 | | ^3A2 | 3 | 0.4057818 | 11.04189 | 89058.817 | 97.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9002834569 2 ^1A1 -106.8408220333 3 ^1A1 -106.8251042494 1 ^3A1 -106.9019037439 2 ^3A1 -106.8493845873 3 ^3A1 -106.8436019605 1 ^1B1 -106.9067619828 2 ^1B1 -106.8325396644 3 ^1B1 -106.8169360021 1 ^3B1 -106.9084479563 2 ^3B1 -106.8343836787 3 ^3B1 -106.8209816143 1 ^1B2 -106.9067619828 2 ^1B2 -106.8325396644 3 ^1B2 -106.8169360021 1 ^3B2 -106.9084479563 2 ^3B2 -106.8343836787 3 ^3B2 -106.8209816143 1 ^1A2 -106.8408201247 2 ^1A2 -106.8392467830 3 ^1A2 -106.7392349272 1 ^3A2 -106.8436092291 2 ^3A2 -106.8396963937 3 ^3A2 -106.7411881734 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 580.226 100.043 Date and time (Linux) : Wed Oct 9 16:47:30 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 40 seconds Total wall time used in DALTON: 1 minute 40 seconds Date and time (Linux) : Wed Oct 9 16:47:30 2019 Host name : nazare087.cluster