************************************************************************ *************** 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 16:45:25 2019 Host name : nazare077.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 2.400 ******************************************************************* *********** 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 0.64727254 Isotope 1 3 : 0.00000000 0.00000000 -1.75272746 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 -1.7527274578 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.264523 0.000000 1.000000 0.000000 IC 8.264523 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 61150.42 MHz ( 2.039758 cm-1) @ Nuclear repulsion energy : 11.250000000000 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 0.56727051 1.44185772 4.80951964 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.03 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 -26.383250 -2.556556 -1.569829 -0.693797 -0.180469 -0.105298 Huckel EWMO eigenvalues for symmetry : 2 -0.739041 -0.120959 Huckel EWMO eigenvalues for symmetry : 3 -0.739041 -0.120959 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:45:25 2019 Host name : nazare077.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 -106.795975808 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.972388 @ MULPOP Li 0.67; F -0.67; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.867976304 6.86D-01 -7.20D-02 4 1 1 0 Virial theorem: -V/T = 2.005151 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.885946649 7.67D-02 -1.80D-02 4 1 1 0 Virial theorem: -V/T = 1.994193 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.887027740 2.13D-02 -1.08D-03 4 1 1 0 Virial theorem: -V/T = 1.994498 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.887136855 4.11D-03 -1.09D-04 4 1 1 0 Virial theorem: -V/T = 1.994470 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.887141061 7.15D-04 -4.21D-06 4 1 1 0 Virial theorem: -V/T = 1.994471 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.887141149 1.63D-04 -8.83D-08 4 1 1 0 Virial theorem: -V/T = 1.994479 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.887141151 1.96D-05 -2.55D-09 4 1 1 0 Virial theorem: -V/T = 1.994477 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.887141151 1.88D-06 -5.57D-11 4 1 1 0 Virial theorem: -V/T = 1.994477 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.887141151 3.99D-07 -3.69D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.887141151488 3.99D-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 -26.12743445 -2.42527375 -1.41049254 -0.52178474 0.00525566 0.08433495 0.15672083 0.31348920 0.37387230 0.52228399 0.77993443 1.78097384 2.43539260 4.09646400 4.12395151 8.37976846 2 B1 -0.50665812 0.05279517 0.21418786 0.45044192 1.83512494 4.10138961 3 B2 -0.50665812 0.05279517 0.21418786 0.45044192 1.83512494 4.10138961 4 A2 0.37387230 4.12395151 E(LUMO) : 0.00525566 au (symmetry 1) - E(HOMO) : -0.50665812 au (symmetry 3) ------------------------------------------ gap : 0.51191378 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.887141151488 @ Nuclear repulsion: 11.250000000000 @ Electronic energy: -118.137141151488 @ Final gradient norm: 0.000000398928 Date and time (Linux) : Wed Oct 9 16:45:25 2019 Host name : nazare077.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 0.0006 0.9916 -0.1861 0.2443 -0.1457 -0.1705 0.3429 2 Li :s 0.0014 0.0152 -0.0191 0.1041 -0.0726 -0.2140 1.1022 3 Li :s -0.0002 -0.0031 -0.0017 0.0582 0.9096 0.5239 -1.5287 4 Li :pz 0.0008 -0.0042 0.0414 -0.0465 -0.1403 -0.4549 -0.7295 5 Li :pz -0.0002 0.0020 -0.0074 0.0500 -0.4639 1.0746 0.3340 6 Li :dxx -0.0003 -0.0035 0.0086 -0.0439 -0.0111 0.0830 0.0958 7 Li :dyy -0.0003 -0.0035 0.0086 -0.0439 -0.0111 0.0830 0.0958 8 Li :dzz 0.0000 -0.0036 0.0171 -0.0164 0.0163 -0.0398 0.2028 9 F :s 1.0006 -0.0018 -0.0107 0.0064 0.0039 -0.0129 -0.0105 10 F :s 0.0042 0.0715 0.9387 0.0814 -0.0195 -0.1166 -0.0013 11 F :s -0.0025 -0.0107 0.0387 -0.0437 -0.0480 0.1248 0.1028 12 F :pz -0.0005 -0.0435 -0.0539 0.9555 -0.0013 -0.0510 0.0522 13 F :pz 0.0005 0.0126 -0.0191 0.0735 0.0179 -0.0699 -0.0984 Orbital 8 9 10 11 12 13 14 1 Li :s -0.3331 0.0000 0.4564 -1.3666 0.6381 0.8320 0.1314 2 Li :s -0.8091 0.0000 1.0865 -4.9226 1.1133 1.8223 0.2047 3 Li :s 0.7489 -0.0000 -0.5171 -0.1554 -0.1825 -0.3130 0.0463 4 Li :pz -0.7834 0.0000 1.3859 -0.4204 -0.0567 1.1071 0.0162 5 Li :pz 0.4639 -0.0000 -0.4452 0.1951 -0.0891 -0.3191 -0.0187 6 Li :dxx -0.2601 -0.4998 -0.2876 1.2648 -0.1387 -0.3427 -0.0600 7 Li :dyy -0.2601 0.4998 -0.2876 1.2648 -0.1387 -0.3427 -0.0600 8 Li :dzz 0.3083 0.0000 0.6896 1.1961 -0.4169 0.0826 -0.0837 9 F :s 0.0023 -0.0000 0.0739 -0.0265 0.0032 0.7576 0.0149 10 F :s 0.1529 -0.0000 -0.1109 0.0124 0.0175 3.0703 0.0833 11 F :s 0.0800 0.0000 -1.4082 0.5350 0.0587 -4.9335 -0.0650 12 F :pz -0.1711 0.0000 -0.0925 -0.0641 -1.3886 -0.0196 -0.0704 13 F :pz -0.1254 -0.0000 0.0534 -0.4566 1.9623 0.2152 0.1199 14 F :dxx -0.0027 -0.0043 0.0275 -0.0085 -0.0083 0.1504 0.2838 15 F :dyy -0.0027 0.0043 0.0275 -0.0085 -0.0083 0.1504 0.2838 16 F :dzz 0.0031 -0.0000 0.0231 -0.0018 0.0120 0.1542 -0.5850 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1553 0.0896 1.2259 0.6113 -0.5088 0.1066 2 Li :px 0.0263 -1.0472 -0.7332 -0.2106 0.1421 -0.0520 3 Li :dxz -0.0546 0.0994 -0.3147 1.1243 -0.4664 0.0548 4 F :px -0.8999 0.0986 -0.1847 -0.3004 -1.4058 0.0626 5 F :px -0.0425 -0.0094 -0.0424 -0.4002 2.0536 -0.1128 6 F :dxz 0.0125 -0.0006 -0.0042 0.0004 0.0196 1.0018 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1553 0.0896 1.2259 0.6113 -0.5088 0.1066 2 Li :py 0.0263 -1.0472 -0.7332 -0.2106 0.1421 -0.0520 3 Li :dyz -0.0546 0.0994 -0.3147 1.1243 -0.4664 0.0548 4 F :py -0.8999 0.0986 -0.1847 -0.3004 -1.4058 0.0626 5 F :py -0.0425 -0.0094 -0.0424 -0.4002 2.0536 -0.1128 6 F :dyz 0.0125 -0.0006 -0.0042 0.0004 0.0196 1.0018 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9995 -0.0578 2 F :dxy -0.0085 1.0012 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 16:45:25 2019 Host name : nazare077.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 -26.1274 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4253 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 : -107.0931014246775845 Iter. 1: Coupled cluster CC2 energy : -107.0928875867011669 Iter. 2: Coupled cluster CC2 energy : -107.0956255190340016 Iter. 3: Coupled cluster CC2 energy : -107.0965889142739371 Iter. 4: Coupled cluster CC2 energy : -107.0966026902632109 Iter. 5: Coupled cluster CC2 energy : -107.0965943973438499 Iter. 6: Coupled cluster CC2 energy : -107.0966014864574447 Iter. 7: Coupled cluster CC2 energy : -107.0966031767689657 Iter. 8: Coupled cluster CC2 energy : -107.0966026088654814 Iter. 9: Coupled cluster CC2 energy : -107.0966025681805434 Iter. 10: Coupled cluster CC2 energy : -107.0966025528722980 Iter. 11: Coupled cluster CC2 energy : -107.0966025188062503 Iter. 12: Coupled cluster CC2 energy : -107.0966025161456940 CC2 energy converged to within 0.10D-07 is -107.096602516146 Final 2-norm of the CC vector function: 6.52756578D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8871411515 Total MP2 energy: -107.0931014247 Total CC2 energy: -107.0966025161 +--------------------------------------------+ ! 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. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2165927727 5.8937891543 2 0.3063730685 8.3368352781 3 0.3065297722 8.3410994019 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.880009743471447 @@ 1 2 -106.790229447662782 @@ 1 3 -106.790072743991445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4578 % Double Excitation Contribution : 7.5422 % ||T1||/||T2|| : 3.5012 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 | | 0.883808 | | 1 1 | 2 2 | 14 | | 0.302950 | | 1 1 | 3 2 | 15 | | 0.198888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.075033 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.073433 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.059580 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.085662 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.090187 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057735 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.059580 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.085662 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.090187 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.192310 Printed all double excitations greater than 0.054926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4496 % Double Excitation Contribution : 6.5504 % ||T1||/||T2|| : 3.7771 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 | | 0.648309 | | 2 2 | 2 1 | 26 | | -0.204895 | | 3 3 | 1 1 | 30 | | -0.648309 | | 3 3 | 2 1 | 31 | | 0.204895 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.077111 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.072257 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061391 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061391 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.077111 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.072257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193339 Printed all double excitations greater than 0.051187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8933 % Double Excitation Contribution : 7.1067 % ||T1||/||T2|| : 3.6154 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 | | 0.259356 | | 1 1 | 2 2 | 14 | | -0.877430 | | 1 1 | 3 2 | 15 | | 0.223987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.066371 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.072782 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.072111 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.088075 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.058209 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.072111 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.088075 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.058209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192762 Printed all double excitations greater than 0.053317 -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2158281490 5.8729826849 2 0.2989865431 8.1358376974 3 0.3039873367 8.2719162144 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.880774367176627 @@ 1 2 -106.797615973064893 @@ 1 3 -106.792615179428793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9357 % Double Excitation Contribution (+/-): 1.1350 % / 1.9293 % ||T1||/||T2|| : 5.6244 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 | | 0.900354 | | 1 1 | 2 2 | 14 | | 0.318761 | | 1 1 | 3 2 | 15 | | 0.201116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036576 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.037434 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.038088 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.043593 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.041752 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.045879 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.038088 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.043593 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.041752 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.045879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196912 Printed all double excitations greater than 0.035010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7975 % Double Excitation Contribution (+/-): 0.9480 % / 1.2546 % ||T1||/||T2|| : 6.6635 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 | | 0.630271 | | 2 2 | 2 1 | 26 | | -0.242370 | | 3 3 | 1 1 | 30 | | 0.630271 | | 3 3 | 2 1 | 31 | | -0.242370 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033425 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.036845 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1625 % Double Excitation Contribution (+/-): 1.0511 % / 1.7864 % ||T1||/||T2|| : 5.8517 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 | | 0.273236 | | 1 1 | 2 2 | 14 | | -0.878746 | | 1 1 | 3 2 | 15 | | 0.240169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.034832 | | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.036916 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.036771 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.038330 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.044003 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.036771 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.038330 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.044003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033690 ******************************************************************************* -------------------------- 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 0.2349540040 6.3934236753 2 0.2894953404 7.8775689345 3 0.3256855232 8.8623539023 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.861648512115821 @@ 2 2 -106.807107175750559 @@ 2 3 -106.770916992986812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6949 % Double Excitation Contribution : 7.3051 % ||T1||/||T2|| : 3.5622 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 | | 0.884196 | | 1 2 | 2 1 | 12 | | 0.307539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.069961 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.099178 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.096766 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058683 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.057833 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.060993 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.082751 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.084234 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.060495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192556 Printed all double excitations greater than 0.054056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5850 % Double Excitation Contribution : 7.4150 % ||T1||/||T2|| : 3.5336 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 | | 0.914651 | | 2 1 | 2 2 | 7 | | -0.283145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.067740 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.085229 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095074 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059553 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.061467 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.082599 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093387 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.074204 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.075336 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.192442 Printed all double excitations greater than 0.054461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2172 % Double Excitation Contribution : 6.7828 % ||T1||/||T2|| : 3.7072 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 | | -0.267723 | | 1 2 | 2 1 | 12 | | 0.884310 | | 1 2 | 3 1 | 13 | | -0.232201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.055696 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.060950 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.065559 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.081521 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.098119 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059379 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.054891 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.069819 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.082674 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.053915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193098 Printed all double excitations greater than 0.052087 ******************************************************************************* -------------------------- 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 0.2341846199 6.3724876695 2 0.2882337660 7.8432397503 3 0.3223755465 8.7722848550 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.862417896197542 @@ 2 2 -106.808368750096207 @@ 2 3 -106.774226969672441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4400 % Double Excitation Contribution (+/-): 0.7960 % / 1.7640 % ||T1||/||T2|| : 6.1695 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 | | 0.898679 | | 1 2 | 2 1 | 12 | | 0.332430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.045214 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.048647 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036530 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.041952 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.039421 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.042755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1190 % Double Excitation Contribution (+/-): 1.0210 % / 1.8599 % ||T1||/||T2|| : 5.8061 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 | | 0.929997 | | 2 1 | 2 2 | 7 | | -0.305653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.041950 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043726 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047866 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.038521 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.041896 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043198 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047362 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.037580 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.038437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.033947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5613 % Double Excitation Contribution (+/-): 0.7518 % / 1.6869 % ||T1||/||T2|| : 6.3250 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 | | -0.293692 | | 1 2 | 2 1 | 12 | | 0.889133 | | 1 2 | 3 1 | 13 | | -0.246672 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.040592 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.045791 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.031922 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.034809 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036621 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.031233 ******************************************************************************* -------------------------- 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 0.2349540040 6.3934236753 2 0.2894953404 7.8775689345 3 0.3256855232 8.8623539023 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.861648512115821 @@ 3 2 -106.807107175750559 @@ 3 3 -106.770916992986812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6949 % Double Excitation Contribution : 7.3051 % ||T1||/||T2|| : 3.5622 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 | | 0.884196 | | 1 3 | 2 1 | 14 | | 0.307539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.057833 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.082751 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.084234 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.069961 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.099178 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.096766 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058683 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.060993 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.060495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192556 Printed all double excitations greater than 0.054056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5850 % Double Excitation Contribution : 7.4150 % ||T1||/||T2|| : 3.5336 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 | | 0.914651 | | 3 1 | 2 2 | 7 | | -0.283145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.061467 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.082599 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093387 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059531 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.067740 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.085229 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095074 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059553 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.074204 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.075336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.192442 Printed all double excitations greater than 0.054461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2172 % Double Excitation Contribution : 6.7828 % ||T1||/||T2|| : 3.7072 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 | | -0.267723 | | 1 3 | 2 1 | 14 | | 0.884310 | | 1 3 | 3 1 | 15 | | -0.232201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.055696 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.060950 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.054891 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.069819 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.082674 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.053915 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.065559 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.081521 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.098119 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193098 Printed all double excitations greater than 0.052087 ******************************************************************************* -------------------------- 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 0.2341846199 6.3724876695 2 0.2882337660 7.8432397503 3 0.3223755465 8.7722848550 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.862417896197542 @@ 3 2 -106.808368750096207 @@ 3 3 -106.774226969672441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4400 % Double Excitation Contribution (+/-): 0.7960 % / 1.7640 % ||T1||/||T2|| : 6.1695 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 | | 0.898679 | | 1 3 | 2 1 | 14 | | 0.332430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.041952 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.042755 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.045214 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.048647 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.039421 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1190 % Double Excitation Contribution (+/-): 1.0210 % / 1.8599 % ||T1||/||T2|| : 5.8061 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 | | 0.929997 | | 3 1 | 2 2 | 7 | | -0.305653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.041896 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047362 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.041950 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043726 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047866 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.037580 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.038437 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.038521 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.033947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5613 % Double Excitation Contribution (+/-): 0.7518 % / 1.6869 % ||T1||/||T2|| : 6.3250 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 | | -0.293692 | | 1 3 | 2 1 | 14 | | 0.889133 | | 1 3 | 3 1 | 15 | | -0.246672 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.034809 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041344 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.040592 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.045791 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.031922 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.031233 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3063738696 8.3368570781 2 0.3078387133 8.3767175024 3 0.4110149364 11.1842853512 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.790228646526501 @@ 4 2 -106.788763802842723 @@ 4 3 -106.685587579715701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8954 % Double Excitation Contribution : 7.1046 % ||T1||/||T2|| : 3.6160 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 | | 0.646388 | | 2 3 | 2 1 | 11 | | -0.204284 | | 3 2 | 1 1 | 5 | | 0.646381 | | 3 2 | 2 1 | 6 | | -0.204283 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065432 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.070648 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.057899 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.062610 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.057901 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062610 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.065434 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.070649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192765 Printed all double excitations greater than 0.053309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1889 % Double Excitation Contribution : 6.8111 % ||T1||/||T2|| : 3.6989 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 | | 0.647896 | | 2 3 | 2 1 | 11 | | -0.202967 | | 3 2 | 1 1 | 5 | | -0.647841 | | 3 2 | 2 1 | 6 | | 0.202950 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.064060 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.070435 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.057630 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.062782 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.057635 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.062787 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.064066 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.070441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193069 Printed all double excitations greater than 0.052196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1991 % Double Excitation Contribution : 6.8009 % ||T1||/||T2|| : 3.7019 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 | | 0.201540 | | 2 3 | 2 1 | 11 | | 0.648064 | | 3 2 | 1 1 | 5 | | 0.201671 | | 3 2 | 2 1 | 6 | | 0.648527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.065819 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.063286 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.058337 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.068867 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.063241 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.058295 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.068823 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.065773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193079 Printed all double excitations greater than 0.052157 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3042116504 8.2780201003 2 0.3072997941 8.3620527659 3 0.4080891520 11.1046707078 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.792390865739932 @@ 4 2 -106.789302722007349 @@ 4 3 -106.688513364116247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6486 % Double Excitation Contribution (+/-): 0.6719 % / 1.6795 % ||T1||/||T2|| : 6.4442 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 | | 0.655289 | | 2 3 | 2 1 | 11 | | -0.225309 | | 3 2 | 1 1 | 5 | | 0.655309 | | 3 2 | 2 1 | 6 | | -0.225316 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.031958 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035410 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031345 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031344 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.031956 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5052 % Double Excitation Contribution (+/-): 0.7031 % / 1.7916 % ||T1||/||T2|| : 6.2517 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 | | -0.661696 | | 2 3 | 2 1 | 11 | | 0.210237 | | 3 2 | 1 1 | 5 | | 0.661731 | | 3 2 | 2 1 | 6 | | -0.210247 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033281 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036165 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031828 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.031826 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.033279 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.031590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6631 % Double Excitation Contribution (+/-): 0.6897 % / 1.6472 % ||T1||/||T2|| : 6.4647 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 | | 0.223957 | | 2 3 | 2 1 | 11 | | 0.654834 | | 3 2 | 1 1 | 5 | | 0.224019 | | 3 2 | 2 1 | 6 | | 0.655000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.032628 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.032620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197649 Printed all double excitations greater than 0.030574 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 : -107.0966025161456940 Iter. 1: Coupled cluster CCSD energy : -107.0902519866254750 Iter. 2: Coupled cluster CCSD energy : -107.0923210432353159 Iter. 3: Coupled cluster CCSD energy : -107.0934626800199396 Iter. 4: Coupled cluster CCSD energy : -107.0933992600575237 Iter. 5: Coupled cluster CCSD energy : -107.0933804639017524 Iter. 6: Coupled cluster CCSD energy : -107.0933657286552290 Iter. 7: Coupled cluster CCSD energy : -107.0933590387447225 Iter. 8: Coupled cluster CCSD energy : -107.0933568804879172 Iter. 9: Coupled cluster CCSD energy : -107.0933571584689616 Iter. 10: Coupled cluster CCSD energy : -107.0933572171887818 Iter. 11: Coupled cluster CCSD energy : -107.0933572886213341 Iter. 12: Coupled cluster CCSD energy : -107.0933572861117398 CCSD energy converged to within 0.10D-07 is -107.093357286112 Final 2-norm of the CC vector function: 9.95057588D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8871411515 Total RSTAR energy: -107.0966025161 Total CCSD energy: -107.0933572861 +--------------------------------------------+ ! 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 0.2558959216 6.9632822414 2 0.3318148267 9.0291407368 3 0.3433708974 9.3435974147 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.837461364474748 @@ 1 2 -106.761542459379072 @@ 1 3 -106.749986388747516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4857 % Double Excitation Contribution : 4.5143 % ||T1||/||T2|| : 4.5991 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 | | 0.876236 | | 1 1 | 2 2 | 14 | | 0.352949 | | 1 1 | 3 2 | 15 | | 0.206006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.047574 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.066541 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.054472 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066321 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050059 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.054472 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066321 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5492 % Double Excitation Contribution : 4.4508 % ||T1||/||T2|| : 4.6333 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 | | 0.635768 | | 2 2 | 2 1 | 26 | | -0.253862 | | 3 3 | 1 1 | 30 | | -0.635768 | | 3 3 | 2 1 | 31 | | 0.253862 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.059994 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.064118 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.042815 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.043490 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.043490 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.059994 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.064118 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.042815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6311 % Double Excitation Contribution : 4.3689 % ||T1||/||T2|| : 4.6786 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 | | 0.278297 | | 1 1 | 2 2 | 14 | | -0.783257 | | 1 1 | 3 2 | 15 | | 0.263874 | | 2 2 | 1 1 | 25 | | 0.281642 | | 3 3 | 1 1 | 30 | | 0.281642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.060379 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.041857 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.057830 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.045635 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.041857 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.057830 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.045635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041804 -------------------------- 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 0.2540897430 6.9141336217 2 0.3204144022 8.7189194050 3 0.3398330418 9.2473274680 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.839267543069411 @@ 1 2 -106.772942883899745 @@ 1 3 -106.753524244300067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3638 % Double Excitation Contribution (+/-): 0.4992 % / 1.1370 % ||T1||/||T2|| : 7.7535 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 | | 0.880947 | | 1 1 | 2 2 | 14 | | 0.371448 | | 1 1 | 3 2 | 15 | | 0.205138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.033300 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.027642 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027254 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033469 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.027642 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027254 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7406 % Double Excitation Contribution (+/-): 0.4897 % / 0.7697 % ||T1||/||T2|| : 8.8544 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 | | 0.614312 | | 2 2 | 2 1 | 26 | | -0.300858 | | 3 3 | 1 1 | 30 | | 0.614312 | | 3 3 | 2 1 | 31 | | -0.300858 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025816 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4580 % Double Excitation Contribution (+/-): 0.4734 % / 1.0687 % ||T1||/||T2|| : 7.9905 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 | | 0.320436 | | 1 1 | 2 2 | 14 | | -0.859267 | | 1 1 | 3 2 | 15 | | 0.310307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.032738 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.024886 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.032223 | | 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | -0.025036 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.024886 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.032223 | | 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | -0.025036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024836 ******************************************************************************* -------------------------- 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 0.2637119946 7.1759684055 2 0.3257375403 8.8637693609 3 0.3524532103 9.5907397207 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.829645291525352 @@ 2 2 -106.767619745802975 @@ 2 3 -106.740904075842010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2724 % Double Excitation Contribution : 4.7276 % ||T1||/||T2|| : 4.4891 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 | | 0.879777 | | 1 2 | 2 1 | 12 | | 0.346286 | | 1 2 | 3 1 | 13 | | 0.198701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.043805 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.070250 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.083319 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060106 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.055118 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.064814 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.046275 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.048153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5253 % Double Excitation Contribution : 4.4747 % ||T1||/||T2|| : 4.6204 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 | | 0.894581 | | 2 1 | 2 2 | 7 | | -0.368530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.055732 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.069327 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050969 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.052653 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066970 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.046425 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.066578 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5321 % Double Excitation Contribution : 4.4679 % ||T1||/||T2|| : 4.6240 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 | | -0.298609 | | 1 2 | 2 1 | 12 | | 0.868722 | | 1 2 | 3 1 | 13 | | -0.284430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.048248 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.061092 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.082454 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.060070 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.047449 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.062188 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.046414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195481 Printed all double excitations greater than 0.042275 ******************************************************************************* -------------------------- 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 0.2606554358 7.0927952098 2 0.3232012007 8.7947520506 3 0.3482486821 9.4763286897 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.832701850316965 @@ 2 2 -106.770156085368257 @@ 2 3 -106.745108603994595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.3643 % / 1.1436 % ||T1||/||T2|| : 8.0817 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 | | 0.880379 | | 1 2 | 2 1 | 12 | | 0.377613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.032646 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.040668 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.029816 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.027958 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.026773 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.032700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4694 % Double Excitation Contribution (+/-): 0.4427 % / 1.0880 % ||T1||/||T2|| : 8.0207 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 | | 0.896251 | | 2 1 | 2 2 | 7 | | -0.394029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.026088 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026594 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033937 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025272 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.026532 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027906 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033689 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.033555 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5614 % Double Excitation Contribution (+/-): 0.3438 % / 1.0948 % ||T1||/||T2|| : 8.2773 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 | | -0.335983 | | 1 2 | 2 1 | 12 | | 0.858380 | | 1 2 | 3 1 | 13 | | -0.299304 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.029887 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.038084 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.029383 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.024238 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.031077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023988 ******************************************************************************* -------------------------- 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 0.2637119946 7.1759684055 2 0.3257375403 8.8637693609 3 0.3524532103 9.5907397207 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.829645291525352 @@ 3 2 -106.767619745802975 @@ 3 3 -106.740904075842025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2724 % Double Excitation Contribution : 4.7276 % ||T1||/||T2|| : 4.4891 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 | | 0.879777 | | 1 3 | 2 1 | 14 | | 0.346286 | | 1 3 | 3 1 | 15 | | 0.198701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.055118 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.064814 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.046275 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.043805 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.070250 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.083319 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060106 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.048153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5253 % Double Excitation Contribution : 4.4747 % ||T1||/||T2|| : 4.6204 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 | | 0.894581 | | 3 1 | 2 2 | 7 | | -0.368530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.052653 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066970 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050299 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.055732 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.069327 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050969 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.046425 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.066578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5321 % Double Excitation Contribution : 4.4679 % ||T1||/||T2|| : 4.6240 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 | | -0.298609 | | 1 3 | 2 1 | 14 | | 0.868722 | | 1 3 | 3 1 | 15 | | -0.284430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.048248 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.047449 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.062188 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.046414 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.061092 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.082454 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.060070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195481 Printed all double excitations greater than 0.042275 ******************************************************************************* -------------------------- 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 0.2606554358 7.0927952098 2 0.3232012007 8.7947520506 3 0.3482486821 9.4763286897 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.832701850316965 @@ 3 2 -106.770156085368257 @@ 3 3 -106.745108603994595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4920 % Double Excitation Contribution (+/-): 0.3643 % / 1.1436 % ||T1||/||T2|| : 8.0817 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 | | 0.880379 | | 1 3 | 2 1 | 14 | | 0.377613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.027958 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.032700 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.032646 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.040668 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.029816 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.026773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4694 % Double Excitation Contribution (+/-): 0.4427 % / 1.0880 % ||T1||/||T2|| : 8.0207 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 | | 0.896251 | | 3 1 | 2 2 | 7 | | -0.394029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.026532 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033689 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025223 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.026088 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026594 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033937 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025272 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.033555 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5614 % Double Excitation Contribution (+/-): 0.3438 % / 1.0948 % ||T1||/||T2|| : 8.2773 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 | | -0.335983 | | 1 3 | 2 1 | 14 | | 0.858380 | | 1 3 | 3 1 | 15 | | -0.299304 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.031077 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.029887 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.038084 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.029383 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.024238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023988 ******************************************************************************* -------------------------- 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 0.3318149414 9.0291438579 2 0.3332760877 9.0689036692 3 0.4353203422 11.8456690866 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.761542344679057 @@ 4 2 -106.760081198454046 @@ 4 3 -106.658036943891119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2528 % Double Excitation Contribution : 4.7472 % ||T1||/||T2|| : 4.4794 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 | | 0.634786 | | 2 3 | 2 1 | 11 | | -0.253461 | | 3 2 | 1 1 | 5 | | 0.634783 | | 3 2 | 2 1 | 6 | | -0.253460 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.048074 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059415 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048029 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048029 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.048075 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5299 % Double Excitation Contribution : 4.4701 % ||T1||/||T2|| : 4.6228 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 | | 0.635873 | | 2 3 | 2 1 | 11 | | -0.253314 | | 3 2 | 1 1 | 5 | | -0.635877 | | 3 2 | 2 1 | 6 | | 0.253316 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.046290 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.058668 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | -0.042410 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047839 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047838 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.046289 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.058667 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.042410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3166 % Double Excitation Contribution : 4.6834 % ||T1||/||T2|| : 4.5113 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 | | 0.264218 | | 2 3 | 2 1 | 11 | | 0.631883 | | 3 2 | 1 1 | 5 | | 0.264272 | | 3 2 | 2 1 | 6 | | 0.632017 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.058963 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.046895 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.047948 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.052932 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.046885 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.047938 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.052923 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.058951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043282 ******************************************************************************* -------------------------- 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 0.3277832396 8.9194356699 2 0.3326002219 9.0505124262 3 0.4318567083 11.7514188138 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.765574046526737 @@ 4 2 -106.760757064218808 @@ 4 3 -106.661500577788559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6252 % Double Excitation Contribution (+/-): 0.2932 % / 1.0815 % ||T1||/||T2|| : 8.4700 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 | | 0.634001 | | 2 3 | 2 1 | 11 | | -0.277906 | | 3 2 | 1 1 | 5 | | 0.634001 | | 3 2 | 2 1 | 6 | | -0.277906 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029177 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5364 % Double Excitation Contribution (+/-): 0.3082 % / 1.1554 % ||T1||/||T2|| : 8.2052 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 | | -0.644296 | | 2 3 | 2 1 | 11 | | 0.260111 | | 3 2 | 1 1 | 5 | | 0.644295 | | 3 2 | 2 1 | 6 | | -0.260110 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.024247 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.030069 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.024247 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.030069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5609 % Double Excitation Contribution (+/-): 0.3253 % / 1.1138 % ||T1||/||T2|| : 8.2758 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 | | 0.292614 | | 2 3 | 2 1 | 11 | | 0.628943 | | 3 2 | 1 1 | 5 | | 0.292614 | | 3 2 | 2 1 | 6 | | 0.628941 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028539 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023992 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 : -107.0933572861117398 Iter. 1: Coupled cluster CC3 energy : -107.0969988651345801 Iter. 2: Coupled cluster CC3 energy : -107.0965481744017467 Iter. 3: Coupled cluster CC3 energy : -107.0966410553024843 Iter. 4: Coupled cluster CC3 energy : -107.0966716569250536 Iter. 5: Coupled cluster CC3 energy : -107.0966775345565054 Iter. 6: Coupled cluster CC3 energy : -107.0966770124432230 Iter. 7: Coupled cluster CC3 energy : -107.0966769173923865 Iter. 8: Coupled cluster CC3 energy : -107.0966769132905370 CC3 energy converged to within 0.10D-07 is -107.096676913291 Final 2-norm of the CC vector function: 3.11393500D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8871411515 Total RSTAR energy: -107.0933572861 Total CC3 energy: -107.0966769133 +--------------------------------------------+ ! 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= 0.343371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2531337330 6.8881192638 2 0.3331623409 9.0658084628 3 0.3432742615 9.3409678204 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.843543180340291 @@ 1 2 -106.763514572380373 @@ 1 3 -106.753402651741069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2290 % Double Excitation Contribution : 8.7710 % ||T1||/||T2|| : 3.2251 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 | | 0.859454 | | 1 1 | 2 2 | 14 | | 0.334863 | | 1 1 | 3 2 | 15 | | 0.208925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.074270 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067971 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.066244 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.095510 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.099542 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.066244 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.095510 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.099542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191028 Printed all double excitations greater than 0.059232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9446 % Double Excitation Contribution : 7.0554 % ||T1||/||T2|| : 3.6295 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 | | 0.625851 | | 2 2 | 2 1 | 26 | | -0.252923 | | 3 3 | 1 1 | 30 | | -0.625851 | | 3 3 | 2 1 | 31 | | 0.252923 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084341 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.080855 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060465 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.060465 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084341 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.080855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192816 Printed all double excitations greater than 0.053124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1529 % Double Excitation Contribution : 7.8471 % ||T1||/||T2|| : 3.4269 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 | | 0.259481 | | 1 1 | 2 2 | 14 | | -0.774299 | | 1 1 | 3 2 | 15 | | 0.252452 | | 2 2 | 1 1 | 25 | | 0.275946 | | 3 3 | 1 1 | 30 | | 0.275946 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.056216 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.061833 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.071623 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.083916 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.071623 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.083916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.191993 Printed all double excitations greater than 0.056025 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= 0.343274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253134 6.888118 2 0.333162 9.065806 3 0.343274 9.340963 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.753402821104842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2290 % Double Excitation Contribution : 8.7710 % ||T1||/||T2|| : 3.2251 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 | | 0.859454 | | 1 1 | 2 2 | 14 | | 0.334864 | | 1 1 | 3 2 | 15 | | 0.208925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.074270 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067971 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.066244 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.095510 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.099542 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.066244 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.095510 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.099542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191028 Printed all double excitations greater than 0.059232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9446 % Double Excitation Contribution : 7.0554 % ||T1||/||T2|| : 3.6295 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 | | 0.625851 | | 2 2 | 2 1 | 26 | | -0.252923 | | 3 3 | 1 1 | 30 | | -0.625851 | | 3 3 | 2 1 | 31 | | 0.252923 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084341 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.080855 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060465 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.060465 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084341 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.080855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192816 Printed all double excitations greater than 0.053124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1529 % Double Excitation Contribution : 7.8471 % ||T1||/||T2|| : 3.4269 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 | | 0.259481 | | 1 1 | 2 2 | 14 | | -0.774299 | | 1 1 | 3 2 | 15 | | 0.252452 | | 2 2 | 1 1 | 25 | | 0.275946 | | 3 3 | 1 1 | 30 | | 0.275946 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.056216 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.061833 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | -0.071623 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.083916 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | -0.071623 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.083916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.191993 Printed all double excitations greater than 0.056025 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= 0.333162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253166 6.889000 2 0.333167 9.065942 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.763509676108086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2682 % Double Excitation Contribution : 8.7318 % ||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 1 | 1 2 | 13 | | 0.859646 | | 1 1 | 2 2 | 14 | | 0.334929 | | 1 1 | 3 2 | 15 | | 0.208950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.074071 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.067987 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.065945 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.095184 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.099323 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.065945 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.095184 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.099323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191069 Printed all double excitations greater than 0.059099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9633 % Double Excitation Contribution : 7.0367 % ||T1||/||T2|| : 3.6347 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 | | 0.625930 | | 2 2 | 2 1 | 26 | | -0.252912 | | 3 3 | 1 1 | 30 | | -0.625930 | | 3 3 | 2 1 | 31 | | 0.252912 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.084185 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.080764 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.060362 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.060362 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.084185 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.080764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192835 Printed all double excitations greater than 0.053053 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253438 6.896400 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253438 6.896407 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 -106.843238603303433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5509 % Double Excitation Contribution : 8.4491 % ||T1||/||T2|| : 3.2917 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 | | 0.860778 | | 1 1 | 2 2 | 14 | | 0.336010 | | 1 1 | 3 2 | 15 | | 0.208902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.072621 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068098 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.063743 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092755 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.097676 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.063743 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092755 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.097676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191364 Printed all double excitations greater than 0.058135 -------------------------- 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= 0.339833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2517608888 6.8507622747 2 0.3235175160 8.8033594265 3 0.3404498454 9.2641115475 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.844916024470024 @@ 1 2 -106.773159397293185 @@ 1 3 -106.756227067886627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4057 % Double Excitation Contribution (+/-): 1.3033 % / 2.2910 % ||T1||/||T2|| : 5.1790 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 | | 0.876986 | | 1 1 | 2 2 | 14 | | 0.354495 | | 1 1 | 3 2 | 15 | | 0.211645 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043815 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048992 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044147 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.050844 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043815 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048992 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044147 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.050844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8397 % Double Excitation Contribution (+/-): 0.9961 % / 1.1641 % ||T1||/||T2|| : 6.7298 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 | | 0.613420 | | 2 2 | 2 1 | 26 | | -0.297125 | | 3 3 | 1 1 | 30 | | 0.613420 | | 3 3 | 2 1 | 31 | | -0.297125 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033677 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.038142 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034111 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.029770 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034111 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.029770 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8733 % Double Excitation Contribution (+/-): 1.1192 % / 2.0074 % ||T1||/||T2|| : 5.5662 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 | | 0.299828 | | 1 1 | 2 2 | 14 | | -0.861084 | | 1 1 | 3 2 | 15 | | 0.298808 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.036295 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.041242 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.038663 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.047135 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.036295 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.041242 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.038663 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.047135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035365 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= 0.340450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251768 6.850949 2 0.323522 8.803472 3 0.340456 9.264282 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.756220793310902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4057 % Double Excitation Contribution (+/-): 1.3033 % / 2.2910 % ||T1||/||T2|| : 5.1790 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 | | 0.876985 | | 1 1 | 2 2 | 14 | | 0.354497 | | 1 1 | 3 2 | 15 | | 0.211644 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043815 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048992 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044147 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.050844 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043815 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048992 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044147 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.050844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8397 % Double Excitation Contribution (+/-): 0.9961 % / 1.1641 % ||T1||/||T2|| : 6.7298 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 | | 0.613420 | | 2 2 | 2 1 | 26 | | -0.297126 | | 3 3 | 1 1 | 30 | | 0.613420 | | 3 3 | 2 1 | 31 | | -0.297126 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033677 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.038142 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034111 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.029770 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034111 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.029770 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8733 % Double Excitation Contribution (+/-): 1.1192 % / 2.0074 % ||T1||/||T2|| : 5.5662 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 | | 0.299832 | | 1 1 | 2 2 | 14 | | -0.861083 | | 1 1 | 3 2 | 15 | | 0.298809 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | -0.036295 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | -0.041242 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.038663 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.047135 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | -0.036295 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | -0.041242 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.038663 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.047135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196848 Printed all double excitations greater than 0.035365 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= 0.323522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251809 6.852069 2 0.323505 8.803011 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.773172199893338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4362 % Double Excitation Contribution (+/-): 1.2897 % / 2.2741 % ||T1||/||T2|| : 5.2019 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 | | 0.877122 | | 1 1 | 2 2 | 14 | | 0.354558 | | 1 1 | 3 2 | 15 | | 0.211670 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043524 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048720 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043951 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.050661 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043524 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048720 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043951 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.050661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196404 Printed all double excitations greater than 0.037756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8510 % Double Excitation Contribution (+/-): 0.9894 % / 1.1596 % ||T1||/||T2|| : 6.7478 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 | | 0.613467 | | 2 2 | 2 1 | 26 | | -0.297121 | | 3 3 | 1 1 | 30 | | 0.613467 | | 3 3 | 2 1 | 31 | | -0.297121 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033604 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.037916 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.033957 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.029685 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.033957 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.029685 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029319 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252033 6.858176 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252036 6.858239 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 -106.844641242141250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5615 % Double Excitation Contribution (+/-): 1.2339 % / 2.2046 % ||T1||/||T2|| : 5.2993 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 | | 0.877393 | | 1 1 | 2 2 | 14 | | 0.355543 | | 1 1 | 3 2 | 15 | | 0.211370 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042307 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047591 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.043138 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.049878 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042307 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047591 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.043138 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.049878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196531 Printed all double excitations greater than 0.037087 ******************************************************************************* -------------------------- 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= 0.352453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2636898510 7.1753658476 2 0.3248387850 8.8393129844 3 0.3545472526 9.6477215104 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.832987062298770 @@ 2 2 -106.771838128308630 @@ 2 3 -106.742129660715548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7968 % Double Excitation Contribution : 8.2032 % ||T1||/||T2|| : 3.3452 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 | | 0.864046 | | 1 2 | 2 1 | 12 | | 0.335977 | | 1 2 | 3 1 | 13 | | 0.199650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.068775 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101891 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.108975 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059114 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.061436 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.059991 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.089354 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.092016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191621 Printed all double excitations greater than 0.057282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8327 % Double Excitation Contribution : 8.1673 % ||T1||/||T2|| : 3.3532 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 | | 0.877465 | | 2 1 | 2 2 | 7 | | -0.361167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068632 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.092532 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099782 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.064349 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.089999 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097668 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.070313 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191659 Printed all double excitations greater than 0.057157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5768 % Double Excitation Contribution : 7.4232 % ||T1||/||T2|| : 3.5315 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 | | -0.288890 | | 1 2 | 2 1 | 12 | | 0.857204 | | 1 2 | 3 1 | 13 | | -0.276623 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.064585 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.087887 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.105200 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059672 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.056175 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.075560 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.085410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192434 Printed all double excitations greater than 0.054491 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= 0.354547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263686 7.175272 2 0.324831 8.839093 3 0.354542 9.647592 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 -106.742134430135820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7908 % Double Excitation Contribution : 8.2092 % ||T1||/||T2|| : 3.3439 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 | | 0.864016 | | 1 2 | 2 1 | 12 | | 0.335963 | | 1 2 | 3 1 | 13 | | 0.199657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.068816 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101939 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.109008 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059116 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.061479 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.060025 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.089401 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.092049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191615 Printed all double excitations greater than 0.057303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8264 % Double Excitation Contribution : 8.1736 % ||T1||/||T2|| : 3.3518 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 | | 0.877431 | | 2 1 | 2 2 | 7 | | -0.361156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068679 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.092583 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099814 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.064398 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.090053 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097705 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.070347 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5718 % Double Excitation Contribution : 7.4282 % ||T1||/||T2|| : 3.5302 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 | | -0.288886 | | 1 2 | 2 1 | 12 | | 0.857186 | | 1 2 | 3 1 | 13 | | -0.276603 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.064623 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.087927 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.105222 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.059671 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.056217 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.075604 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.085441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192429 Printed all double excitations greater than 0.054509 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= 0.324831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263731 7.176475 2 0.324893 8.840777 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.771784337308674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8735 % Double Excitation Contribution : 8.1265 % ||T1||/||T2|| : 3.3623 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 | | 0.864420 | | 1 2 | 2 1 | 12 | | 0.336114 | | 1 2 | 3 1 | 13 | | 0.199700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.068236 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101300 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.108563 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059166 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.060799 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.059564 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.088658 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.091548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191701 Printed all double excitations greater than 0.057014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9157 % Double Excitation Contribution : 8.0843 % ||T1||/||T2|| : 3.3719 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 | | 0.877900 | | 2 1 | 2 2 | 7 | | -0.361230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.067999 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.091784 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099272 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.063654 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.089227 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097151 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.069867 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191745 Printed all double excitations greater than 0.056866 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263813 7.178705 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.832864351068395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0314 % Double Excitation Contribution : 7.9686 % ||T1||/||T2|| : 3.3984 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 | | 0.865170 | | 1 2 | 2 1 | 12 | | 0.336449 | | 1 2 | 3 1 | 13 | | 0.199765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.067127 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.100068 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.107694 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.059266 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.059485 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.058676 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087210 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.090565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191866 Printed all double excitations greater than 0.056457 ******************************************************************************* -------------------------- 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= 0.348249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2617163271 7.1216635304 2 0.3229277904 8.7873121772 3 0.3507702719 9.5449446373 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.834960586201262 @@ 2 2 -106.773749122869660 @@ 2 3 -106.745906641420092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1746 % Double Excitation Contribution (+/-): 0.7858 % / 2.0396 % ||T1||/||T2|| : 5.8646 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 | | 0.877700 | | 1 2 | 2 1 | 12 | | 0.366474 | | 1 2 | 3 1 | 13 | | 0.197184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048983 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.054108 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040262 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045572 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040740 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.046775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9718 % Double Excitation Contribution (+/-): 0.9871 % / 2.0411 % ||T1||/||T2|| : 5.6589 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 | | 0.891219 | | 2 1 | 2 2 | 7 | | -0.388381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044883 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041606 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049646 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041920 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.045602 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043383 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049544 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4559 % Double Excitation Contribution (+/-): 0.6833 % / 1.8608 % ||T1||/||T2|| : 6.1892 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 | | -0.321811 | | 1 2 | 2 1 | 12 | | 0.859153 | | 1 2 | 3 1 | 13 | | -0.292840 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.043489 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.049507 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033531 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037679 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035556 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031901 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= 0.350770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261738 7.122240 2 0.322919 8.787065 3 0.350790 9.545469 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.745887379701983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1746 % Double Excitation Contribution (+/-): 0.7858 % / 2.0396 % ||T1||/||T2|| : 5.8646 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 | | 0.877696 | | 1 2 | 2 1 | 12 | | 0.366485 | | 1 2 | 3 1 | 13 | | 0.197180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048983 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.054107 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040262 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045571 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040740 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.046775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9686 % Double Excitation Contribution (+/-): 0.9882 % / 2.0432 % ||T1||/||T2|| : 5.6558 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 | | 0.891196 | | 2 1 | 2 2 | 7 | | -0.388386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044920 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041630 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049671 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041952 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.045636 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043406 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049566 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196945 Printed all double excitations greater than 0.034822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4559 % Double Excitation Contribution (+/-): 0.6833 % / 1.8608 % ||T1||/||T2|| : 6.1892 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 | | -0.321825 | | 1 2 | 2 1 | 12 | | 0.859147 | | 1 2 | 3 1 | 13 | | -0.292844 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.043488 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.049506 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033530 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037678 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035556 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031901 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= 0.322919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261732 7.122085 2 0.322963 8.788262 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.773714222994471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2029 % Double Excitation Contribution (+/-): 0.7758 % / 2.0213 % ||T1||/||T2|| : 5.8950 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 | | 0.877825 | | 1 2 | 2 1 | 12 | | 0.366539 | | 1 2 | 3 1 | 13 | | 0.197204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048693 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.053905 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.039912 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045248 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040504 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.046554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0041 % Double Excitation Contribution (+/-): 0.9749 % / 2.0210 % ||T1||/||T2|| : 5.6902 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 | | 0.891406 | | 2 1 | 2 2 | 7 | | -0.388367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044536 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041359 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049407 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041544 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.045242 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043135 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049295 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035437 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034617 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261774 7.123220 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.834903385344802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2672 % Double Excitation Contribution (+/-): 0.7531 % / 1.9797 % ||T1||/||T2|| : 5.9659 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 | | 0.878057 | | 1 2 | 2 1 | 12 | | 0.366805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048027 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.053441 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.039094 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044512 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.039953 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.046039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.033062 ******************************************************************************* -------------------------- 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= 0.352453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2636898510 7.1753658476 2 0.3248387850 8.8393129844 3 0.3545472526 9.6477215104 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.832987062298770 @@ 3 2 -106.771838128308630 @@ 3 3 -106.742129660715534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7968 % Double Excitation Contribution : 8.2032 % ||T1||/||T2|| : 3.3452 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 | | 0.864046 | | 1 3 | 2 1 | 14 | | 0.335977 | | 1 3 | 3 1 | 15 | | 0.199650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.061436 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.089354 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.092016 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.068775 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101891 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.108975 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059114 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.059991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191621 Printed all double excitations greater than 0.057282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8327 % Double Excitation Contribution : 8.1673 % ||T1||/||T2|| : 3.3532 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 | | 0.877465 | | 3 1 | 2 2 | 7 | | -0.361167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.064349 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.089999 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097668 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068632 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.092532 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099782 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.070313 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191659 Printed all double excitations greater than 0.057157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5768 % Double Excitation Contribution : 7.4232 % ||T1||/||T2|| : 3.5315 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 | | -0.288890 | | 1 3 | 2 1 | 14 | | 0.857204 | | 1 3 | 3 1 | 15 | | -0.276623 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.056175 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.075560 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.085410 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.064585 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.087887 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.105200 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192434 Printed all double excitations greater than 0.054491 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= 0.354547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263686 7.175272 2 0.324831 8.839093 3 0.354542 9.647592 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 -106.742134430135820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7908 % Double Excitation Contribution : 8.2092 % ||T1||/||T2|| : 3.3439 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 | | 0.864016 | | 1 3 | 2 1 | 14 | | 0.335963 | | 1 3 | 3 1 | 15 | | 0.199657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.061479 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.089401 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.092049 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.068816 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101939 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.109008 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059116 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.060025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191615 Printed all double excitations greater than 0.057303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8264 % Double Excitation Contribution : 8.1736 % ||T1||/||T2|| : 3.3518 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 | | 0.877431 | | 3 1 | 2 2 | 7 | | -0.361156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.064398 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.090053 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097705 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068679 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.092583 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099814 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.070347 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5718 % Double Excitation Contribution : 7.4282 % ||T1||/||T2|| : 3.5302 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 | | -0.288886 | | 1 3 | 2 1 | 14 | | 0.857186 | | 1 3 | 3 1 | 15 | | -0.276603 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.056217 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.075604 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.085441 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.064623 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.087927 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.105222 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.059671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192429 Printed all double excitations greater than 0.054509 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= 0.324831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263731 7.176475 2 0.324893 8.840777 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.771784337308674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8735 % Double Excitation Contribution : 8.1265 % ||T1||/||T2|| : 3.3623 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 | | 0.864420 | | 1 3 | 2 1 | 14 | | 0.336114 | | 1 3 | 3 1 | 15 | | 0.199700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.060799 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.088658 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.091548 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.068236 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101300 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.108563 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059166 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.059564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191701 Printed all double excitations greater than 0.057014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9157 % Double Excitation Contribution : 8.0843 % ||T1||/||T2|| : 3.3719 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 | | 0.877900 | | 3 1 | 2 2 | 7 | | -0.361230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.063654 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.089227 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097151 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.067999 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.091784 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099272 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.069867 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191745 Printed all double excitations greater than 0.056866 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263813 7.178705 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.832864351068395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0314 % Double Excitation Contribution : 7.9686 % ||T1||/||T2|| : 3.3984 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 | | 0.865170 | | 1 3 | 2 1 | 14 | | 0.336449 | | 1 3 | 3 1 | 15 | | 0.199765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.059485 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087210 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.090565 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.067127 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.100068 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.107694 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.059266 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.058676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191866 Printed all double excitations greater than 0.056457 ******************************************************************************* -------------------------- 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= 0.348249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2617163271 7.1216635304 2 0.3229277904 8.7873121772 3 0.3507702719 9.5449446373 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.834960586201262 @@ 3 2 -106.773749122869660 @@ 3 3 -106.745906641420092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1746 % Double Excitation Contribution (+/-): 0.7858 % / 2.0396 % ||T1||/||T2|| : 5.8646 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 | | 0.877700 | | 1 3 | 2 1 | 14 | | 0.366474 | | 1 3 | 3 1 | 15 | | 0.197184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045572 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.046775 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048983 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.054108 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040740 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9718 % Double Excitation Contribution (+/-): 0.9871 % / 2.0411 % ||T1||/||T2|| : 5.6589 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 | | 0.891219 | | 3 1 | 2 2 | 7 | | -0.388381 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.045602 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049544 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044883 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041606 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049646 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035661 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041920 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4559 % Double Excitation Contribution (+/-): 0.6833 % / 1.8608 % ||T1||/||T2|| : 6.1892 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 | | -0.321811 | | 1 3 | 2 1 | 14 | | 0.859153 | | 1 3 | 3 1 | 15 | | -0.292840 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037679 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043109 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.043489 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.049507 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033531 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031901 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= 0.350770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261738 7.122240 2 0.322919 8.787065 3 0.350790 9.545469 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.745887379701983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1746 % Double Excitation Contribution (+/-): 0.7858 % / 2.0396 % ||T1||/||T2|| : 5.8646 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 | | 0.877696 | | 1 3 | 2 1 | 14 | | 0.366485 | | 1 3 | 3 1 | 15 | | 0.197180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045571 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.046775 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048983 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.054107 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040740 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9686 % Double Excitation Contribution (+/-): 0.9882 % / 2.0432 % ||T1||/||T2|| : 5.6558 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 | | 0.891196 | | 3 1 | 2 2 | 7 | | -0.388386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.045636 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049566 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044920 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041630 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049671 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035683 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041952 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196945 Printed all double excitations greater than 0.034822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4559 % Double Excitation Contribution (+/-): 0.6833 % / 1.8608 % ||T1||/||T2|| : 6.1892 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 | | -0.321825 | | 1 3 | 2 1 | 14 | | 0.859147 | | 1 3 | 3 1 | 15 | | -0.292844 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037678 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043109 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.043488 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.049506 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033530 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031901 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= 0.322919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261732 7.122085 2 0.322963 8.788262 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.773714222994471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2029 % Double Excitation Contribution (+/-): 0.7758 % / 2.0213 % ||T1||/||T2|| : 5.8950 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 | | 0.877825 | | 1 3 | 2 1 | 14 | | 0.366539 | | 1 3 | 3 1 | 15 | | 0.197204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045248 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.046554 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048693 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.053905 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040504 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.039912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0041 % Double Excitation Contribution (+/-): 0.9749 % / 2.0210 % ||T1||/||T2|| : 5.6902 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 | | 0.891406 | | 3 1 | 2 2 | 7 | | -0.388367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.045242 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049295 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044536 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041359 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049407 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035437 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034714 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.041544 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034617 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261774 7.123220 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.834903385344802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2672 % Double Excitation Contribution (+/-): 0.7531 % / 1.9797 % ||T1||/||T2|| : 5.9659 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 | | 0.878057 | | 1 3 | 2 1 | 14 | | 0.366805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044512 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.046039 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048027 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.053441 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.039953 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.039094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.033062 ******************************************************************************* -------------------------- 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= 0.435320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3331055607 9.0642633955 2 0.3347259230 9.1083556955 3 0.4363374358 11.8733456100 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.763571352560135 @@ 4 2 -106.761950990300051 @@ 4 3 -106.660339477516871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1753 % Double Excitation Contribution : 7.8247 % ||T1||/||T2|| : 3.4322 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 | | 0.623235 | | 2 3 | 2 1 | 11 | | -0.251910 | | 3 2 | 1 1 | 5 | | 0.623235 | | 3 2 | 2 1 | 6 | | -0.251910 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068899 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076567 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062387 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066192 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062387 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066192 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068899 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192016 Printed all double excitations greater than 0.055945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4136 % Double Excitation Contribution : 7.5864 % ||T1||/||T2|| : 3.4902 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 | | 0.624696 | | 2 3 | 2 1 | 11 | | -0.250699 | | 3 2 | 1 1 | 5 | | -0.624696 | | 3 2 | 2 1 | 6 | | 0.250699 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067847 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.076073 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062483 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.066292 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062483 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066292 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067847 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192264 Printed all double excitations greater than 0.055087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3703 % Double Excitation Contribution : 7.6297 % ||T1||/||T2|| : 3.4795 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 | | 0.258980 | | 2 3 | 2 1 | 11 | | 0.622351 | | 3 2 | 1 1 | 5 | | 0.259002 | | 3 2 | 2 1 | 6 | | 0.622405 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.073968 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.066140 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.063744 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.070357 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.066134 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.063739 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.070351 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.073963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192219 Printed all double excitations greater than 0.055244 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= 0.436337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333105 9.064258 2 0.334726 9.108354 3 0.436338 11.873356 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 -106.660339113798429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1753 % Double Excitation Contribution : 7.8247 % ||T1||/||T2|| : 3.4322 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 | | 0.623234 | | 2 3 | 2 1 | 11 | | -0.251912 | | 3 2 | 1 1 | 5 | | 0.623234 | | 3 2 | 2 1 | 6 | | -0.251912 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068899 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076567 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062387 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066192 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062387 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066192 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068899 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192016 Printed all double excitations greater than 0.055945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4136 % Double Excitation Contribution : 7.5864 % ||T1||/||T2|| : 3.4902 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 | | 0.624696 | | 2 3 | 2 1 | 11 | | -0.250699 | | 3 2 | 1 1 | 5 | | -0.624696 | | 3 2 | 2 1 | 6 | | 0.250699 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067847 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.076073 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062483 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.066292 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062483 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066292 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067847 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192264 Printed all double excitations greater than 0.055087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3703 % Double Excitation Contribution : 7.6297 % ||T1||/||T2|| : 3.4795 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 | | 0.258983 | | 2 3 | 2 1 | 11 | | 0.622350 | | 3 2 | 1 1 | 5 | | 0.259005 | | 3 2 | 2 1 | 6 | | 0.622404 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.073968 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.066139 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.063743 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.070357 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.066134 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.063739 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.070351 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.073963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192219 Printed all double excitations greater than 0.055244 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= 0.334726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333165 9.065886 2 0.334775 9.109683 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.761902223007581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3990 % Double Excitation Contribution : 7.6010 % ||T1||/||T2|| : 3.4866 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 | | 0.624113 | | 2 3 | 2 1 | 11 | | -0.251963 | | 3 2 | 1 1 | 5 | | 0.624113 | | 3 2 | 2 1 | 6 | | -0.251963 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067523 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.075612 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060839 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065139 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060839 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065139 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067523 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192249 Printed all double excitations greater than 0.055140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6437 % Double Excitation Contribution : 7.3563 % ||T1||/||T2|| : 3.5488 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 | | 0.625575 | | 2 3 | 2 1 | 11 | | -0.250791 | | 3 2 | 1 1 | 5 | | -0.625575 | | 3 2 | 2 1 | 6 | | 0.250791 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.066422 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.075106 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060895 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.065215 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060895 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065215 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.066422 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192503 Printed all double excitations greater than 0.054245 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333169 9.065992 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.763507816805088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4032 % Double Excitation Contribution : 7.5968 % ||T1||/||T2|| : 3.4876 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 | | 0.624110 | | 2 3 | 2 1 | 11 | | -0.252000 | | 3 2 | 1 1 | 5 | | 0.624110 | | 3 2 | 2 1 | 6 | | -0.252000 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067502 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.075591 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060819 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.065121 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060819 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.065121 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067502 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.075591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192253 Printed all double excitations greater than 0.055125 ******************************************************************************* -------------------------- 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= 0.431857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3299748105 8.9790713470 2 0.3342186154 9.0945511543 3 0.4334258579 11.7941175462 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.766702102833307 @@ 4 2 -106.762458297872243 @@ 4 3 -106.663251055379064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5696 % Double Excitation Contribution (+/-): 0.5491 % / 1.8812 % ||T1||/||T2|| : 6.3361 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 | | 0.630879 | | 2 3 | 2 1 | 11 | | -0.275884 | | 3 2 | 1 1 | 5 | | 0.630879 | | 3 2 | 2 1 | 6 | | -0.275884 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034085 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038297 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032716 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032716 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034085 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4377 % Double Excitation Contribution (+/-): 0.5851 % / 1.9772 % ||T1||/||T2|| : 6.1666 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 | | -0.640169 | | 2 3 | 2 1 | 11 | | 0.259775 | | 3 2 | 1 1 | 5 | | 0.640169 | | 3 2 | 2 1 | 6 | | -0.259775 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035355 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039333 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033350 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033350 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035355 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4404 % Double Excitation Contribution (+/-): 0.6620 % / 1.8975 % ||T1||/||T2|| : 6.1700 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 | | 0.285361 | | 2 3 | 2 1 | 11 | | 0.627727 | | 3 2 | 1 1 | 5 | | 0.285361 | | 3 2 | 2 1 | 6 | | 0.627726 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.036507 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.032140 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.032140 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.036507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.031997 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= 0.433426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329986 8.979386 2 0.334230 9.094867 3 0.433437 11.794426 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.663239702211627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5696 % Double Excitation Contribution (+/-): 0.5491 % / 1.8812 % ||T1||/||T2|| : 6.3361 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 | | 0.630872 | | 2 3 | 2 1 | 11 | | -0.275898 | | 3 2 | 1 1 | 5 | | 0.630872 | | 3 2 | 2 1 | 6 | | -0.275898 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034085 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038297 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032715 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032715 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034085 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4377 % Double Excitation Contribution (+/-): 0.5851 % / 1.9772 % ||T1||/||T2|| : 6.1666 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 | | -0.640169 | | 2 3 | 2 1 | 11 | | 0.259775 | | 3 2 | 1 1 | 5 | | 0.640169 | | 3 2 | 2 1 | 6 | | -0.259775 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035355 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039333 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033350 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033350 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.035355 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.032014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4404 % Double Excitation Contribution (+/-): 0.6621 % / 1.8976 % ||T1||/||T2|| : 6.1700 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 | | 0.285378 | | 2 3 | 2 1 | 11 | | 0.627719 | | 3 2 | 1 1 | 5 | | 0.285378 | | 3 2 | 2 1 | 6 | | 0.627719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.036507 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.032139 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.032139 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.036507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.031998 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= 0.334230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329971 8.978980 2 0.334255 9.095529 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.762422376411806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6492 % Double Excitation Contribution (+/-): 0.5292 % / 1.8216 % ||T1||/||T2|| : 6.4450 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 | | 0.631189 | | 2 3 | 2 1 | 11 | | -0.275886 | | 3 2 | 1 1 | 5 | | 0.631189 | | 3 2 | 2 1 | 6 | | -0.275886 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033357 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037794 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032169 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032169 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033357 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5199 % Double Excitation Contribution (+/-): 0.5635 % / 1.9166 % ||T1||/||T2|| : 6.2706 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 | | -0.640523 | | 2 3 | 2 1 | 11 | | 0.259701 | | 3 2 | 1 1 | 5 | | 0.640523 | | 3 2 | 2 1 | 6 | | -0.259701 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034631 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038822 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032800 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032800 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034631 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031497 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329987 8.979413 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.766689539419644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6528 % Double Excitation Contribution (+/-): 0.5283 % / 1.8189 % ||T1||/||T2|| : 6.4501 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 | | 0.631183 | | 2 3 | 2 1 | 11 | | -0.275927 | | 3 2 | 1 1 | 5 | | 0.631183 | | 3 2 | 2 1 | 6 | | -0.275927 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033329 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037771 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032145 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032145 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033329 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030641 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8871411515 Total MP2 energy: -107.0931014247 Total CC2 energy: -107.0966025161 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2165928 | 5.89379 | 47536.619 | 92.46 | | ^1A1 | 2 | 0.3063731 | 8.33684 | 67241.116 | 93.45 | | ^1A1 | 3 | 0.3065298 | 8.34110 | 67275.508 | 92.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2158281 | 5.87298 | 47368.803 | 96.94 | | ^3A1 | 2 | 0.2989865 | 8.13584 | 65619.961 | 97.80 | | ^3A1 | 3 | 0.3039873 | 8.27192 | 66717.508 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2349540 | 6.39342 | 51566.443 | 92.69 | | ^1B1 | 2 | 0.2894953 | 7.87757 | 63536.883 | 92.59 | | ^1B1 | 3 | 0.3256855 | 8.86235 | 71479.709 | 93.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2341846 | 6.37249 | 51397.583 | 97.44 | | ^3B1 | 2 | 0.2882338 | 7.84324 | 63259.999 | 97.12 | | ^3B1 | 3 | 0.3223755 | 8.77228 | 70753.254 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2349540 | 6.39342 | 51566.443 | 92.69 | | ^1B2 | 2 | 0.2894953 | 7.87757 | 63536.883 | 92.59 | | ^1B2 | 3 | 0.3256855 | 8.86235 | 71479.709 | 93.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2341846 | 6.37249 | 51397.583 | 97.44 | | ^3B2 | 2 | 0.2882338 | 7.84324 | 63259.999 | 97.12 | | ^3B2 | 3 | 0.3223755 | 8.77228 | 70753.254 | 97.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3063739 | 8.33686 | 67241.291 | 92.90 | | ^1A2 | 2 | 0.3078387 | 8.37672 | 67562.787 | 93.19 | | ^1A2 | 3 | 0.4110149 | 11.18429 | 90207.351 | 93.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3042117 | 8.27802 | 66766.739 | 97.65 | | ^3A2 | 2 | 0.3072998 | 8.36205 | 67444.508 | 97.51 | | ^3A2 | 3 | 0.4080892 | 11.10467 | 89565.215 | 97.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8800097435 2 ^1A1 -106.7902294477 3 ^1A1 -106.7900727440 1 ^3A1 -106.8807743672 2 ^3A1 -106.7976159731 3 ^3A1 -106.7926151794 1 ^1B1 -106.8616485121 2 ^1B1 -106.8071071758 3 ^1B1 -106.7709169930 1 ^3B1 -106.8624178962 2 ^3B1 -106.8083687501 3 ^3B1 -106.7742269697 1 ^1B2 -106.8616485121 2 ^1B2 -106.8071071758 3 ^1B2 -106.7709169930 1 ^3B2 -106.8624178962 2 ^3B2 -106.8083687501 3 ^3B2 -106.7742269697 1 ^1A2 -106.7902286465 2 ^1A2 -106.7887638028 3 ^1A2 -106.6855875797 1 ^3A2 -106.7923908657 2 ^3A2 -106.7893027220 3 ^3A2 -106.6885133641 Total SCF energy: -106.8871411515 Total RSTAR energy: -107.0966025161 Total CCSD energy: -107.0933572861 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2558959 | 6.96328 | 56162.663 | 95.49 | | ^1A1 | 2 | 0.3318148 | 9.02914 | 72824.936 | 95.55 | | ^1A1 | 3 | 0.3433709 | 9.34360 | 75361.200 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2540897 | 6.91413 | 55766.252 | 98.36 | | ^3A1 | 2 | 0.3204144 | 8.71892 | 70322.832 | 98.74 | | ^3A1 | 3 | 0.3398330 | 9.24733 | 74584.731 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2637120 | 7.17597 | 57878.092 | 95.27 | | ^1B1 | 2 | 0.3257375 | 8.86377 | 71491.126 | 95.53 | | ^1B1 | 3 | 0.3524532 | 9.59074 | 77354.538 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2606554 | 7.09280 | 57207.255 | 98.49 | | ^3B1 | 2 | 0.3232012 | 8.79475 | 70934.464 | 98.47 | | ^3B1 | 3 | 0.3482487 | 9.47633 | 76431.750 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2637120 | 7.17597 | 57878.092 | 95.27 | | ^1B2 | 2 | 0.3257375 | 8.86377 | 71491.126 | 95.53 | | ^1B2 | 3 | 0.3524532 | 9.59074 | 77354.538 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2606554 | 7.09280 | 57207.255 | 98.49 | | ^3B2 | 2 | 0.3232012 | 8.79475 | 70934.464 | 98.47 | | ^3B2 | 3 | 0.3482487 | 9.47633 | 76431.750 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3318149 | 9.02914 | 72824.961 | 95.25 | | ^1A2 | 2 | 0.3332761 | 9.06890 | 73145.646 | 95.53 | | ^1A2 | 3 | 0.4353203 | 11.84567 | 95541.771 | 95.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3277832 | 8.91944 | 71940.105 | 98.63 | | ^3A2 | 2 | 0.3326002 | 9.05051 | 72997.310 | 98.54 | | ^3A2 | 3 | 0.4318567 | 11.75142 | 94781.591 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8374613645 2 ^1A1 -106.7615424594 3 ^1A1 -106.7499863887 1 ^3A1 -106.8392675431 2 ^3A1 -106.7729428839 3 ^3A1 -106.7535242443 1 ^1B1 -106.8296452915 2 ^1B1 -106.7676197458 3 ^1B1 -106.7409040758 1 ^3B1 -106.8327018503 2 ^3B1 -106.7701560854 3 ^3B1 -106.7451086040 1 ^1B2 -106.8296452915 2 ^1B2 -106.7676197458 3 ^1B2 -106.7409040758 1 ^3B2 -106.8327018503 2 ^3B2 -106.7701560854 3 ^3B2 -106.7451086040 1 ^1A2 -106.7615423447 2 ^1A2 -106.7600811985 3 ^1A2 -106.6580369439 1 ^3A2 -106.7655740465 2 ^3A2 -106.7607570642 3 ^3A2 -106.6615005778 Total SCF energy: -106.8871411515 Total RSTAR energy: -107.0933572861 Total CC3 energy: -107.0966769133 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2534383 | 6.89641 | 55623.279 | 91.55 | | ^1A1 | 2 | 0.3331672 | 9.06594 | 73121.756 | 92.96 | | ^1A1 | 3 | 0.3432741 | 9.34096 | 75339.954 | 92.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2520357 | 6.85824 | 55315.436 | 96.56 | | ^3A1 | 2 | 0.3235047 | 8.80301 | 71001.077 | 97.85 | | ^3A1 | 3 | 0.3404561 | 9.26428 | 74721.481 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2638126 | 7.17870 | 57900.164 | 92.03 | | ^1B1 | 2 | 0.3248926 | 8.84078 | 71305.678 | 91.92 | | ^1B1 | 3 | 0.3545425 | 9.64759 | 77813.080 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2617735 | 7.12322 | 57452.648 | 97.27 | | ^3B1 | 2 | 0.3229627 | 8.78826 | 70882.117 | 97.00 | | ^3B1 | 3 | 0.3507895 | 9.54547 | 76989.403 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2638126 | 7.17870 | 57900.164 | 92.03 | | ^1B2 | 2 | 0.3248926 | 8.84078 | 71305.678 | 91.92 | | ^1B2 | 3 | 0.3545425 | 9.64759 | 77813.080 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2617735 | 7.12322 | 57452.648 | 97.27 | | ^3B2 | 2 | 0.3229627 | 8.78826 | 70882.117 | 97.00 | | ^3B2 | 3 | 0.3507895 | 9.54547 | 76989.403 | 97.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3331691 | 9.06599 | 73122.164 | 92.40 | | ^1A2 | 2 | 0.3347747 | 9.10968 | 73474.551 | 92.64 | | ^1A2 | 3 | 0.4363378 | 11.87336 | 95765.077 | 92.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3299874 | 8.97941 | 72423.857 | 97.65 | | ^3A2 | 2 | 0.3342545 | 9.09553 | 73360.391 | 97.52 | | ^3A2 | 3 | 0.4334372 | 11.79443 | 95128.471 | 97.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8432386033 2 ^1A1 -106.7635096761 3 ^1A1 -106.7534028211 1 ^3A1 -106.8446412421 2 ^3A1 -106.7731721999 3 ^3A1 -106.7562207933 1 ^1B1 -106.8328643511 2 ^1B1 -106.7717843373 3 ^1B1 -106.7421344301 1 ^3B1 -106.8349033853 2 ^3B1 -106.7737142230 3 ^3B1 -106.7458873797 1 ^1B2 -106.8328643511 2 ^1B2 -106.7717843373 3 ^1B2 -106.7421344301 1 ^3B2 -106.8349033853 2 ^3B2 -106.7737142230 3 ^3B2 -106.7458873797 1 ^1A2 -106.7635078168 2 ^1A2 -106.7619022230 3 ^1A2 -106.6603391138 1 ^3A2 -106.7666895394 2 ^3A2 -106.7624223764 3 ^3A2 -106.6632397022 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 557.772 92.729 Date and time (Linux) : Wed Oct 9 16:46:58 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 18 seconds Total wall time used in DALTON: 1 minute 33 seconds Date and time (Linux) : Wed Oct 9 16:46:58 2019 Host name : nazare077.cluster