************************************************************************ *************** 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 16:40:58 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 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 *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: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383250 -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 16:40:58 2019 Host name : nazare070.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 -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 : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.887141151488 @ Nuclear repulsion: 11.250000000000 @ Electronic energy: -118.137141151488 @ Final gradient norm: 0.000000398928 Date and time (Linux) : Wed Oct 9 16:40:58 2019 Host name : nazare070.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 : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:40:58 2019 Host name : nazare070.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -107.0987626923262894 Iter. 1: Coupled cluster CC2 energy : -107.0985425239967412 Iter. 2: Coupled cluster CC2 energy : -107.1013241903353048 Iter. 3: Coupled cluster CC2 energy : -107.1023011208749693 Iter. 4: Coupled cluster CC2 energy : -107.1023145835579271 Iter. 5: Coupled cluster CC2 energy : -107.1023055662214745 Iter. 6: Coupled cluster CC2 energy : -107.1023129767955169 Iter. 7: Coupled cluster CC2 energy : -107.1023147462450851 Iter. 8: Coupled cluster CC2 energy : -107.1023141919754380 Iter. 9: Coupled cluster CC2 energy : -107.1023141469028417 Iter. 10: Coupled cluster CC2 energy : -107.1023141348928505 Iter. 11: Coupled cluster CC2 energy : -107.1023140979856265 Iter. 12: Coupled cluster CC2 energy : -107.1023140966343732 CC2 energy converged to within 0.10D-07 is -107.102314096634 Final 2-norm of the CC vector function: 5.44116345D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8871411515 Total MP2 energy: -107.0987626923 Total CC2 energy: -107.1023140966 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2154131413 5.8616897519 2 0.3054302893 8.3111809513 3 0.3060439099 8.3278784167 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.886900955332052 @@ 1 2 -106.796883807342113 @@ 1 3 -106.796270186758903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4391 % Double Excitation Contribution : 7.5609 % ||T1||/||T2|| : 3.4966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.883998 | | 1 1 | 2 4 | 38 | | 0.301930 | | 1 1 | 3 4 | 39 | | 0.199227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.075200 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.073434 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.059574 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.085581 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.090123 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057725 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.059574 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.085581 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.090123 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.192290 Printed all double excitations greater than 0.054994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8744 % Double Excitation Contribution : 7.1256 % ||T1||/||T2|| : 3.6103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.258657 | | 1 1 | 2 4 | 38 | | -0.878949 | | 1 1 | 3 4 | 39 | | 0.224152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.066613 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.072907 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.072201 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.088162 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.058292 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.072201 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.088162 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.058292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192743 Printed all double excitations greater than 0.053388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4405 % Double Excitation Contribution : 6.5595 % ||T1||/||T2|| : 3.7743 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 | 49 | | 0.648258 | | 2 2 | 2 1 | 50 | | -0.205010 | | 3 3 | 1 1 | 54 | | -0.648258 | | 3 3 | 2 1 | 55 | | 0.205010 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.077103 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.072225 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061379 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061379 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.077103 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.072225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193329 Printed all double excitations greater than 0.051223 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2146889549 5.8419836366 2 0.2986192758 8.1258438454 3 0.3029177609 8.2428115764 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.887625141765909 @@ 1 2 -106.803694820865999 @@ 1 3 -106.799396335714192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9291 % Double Excitation Contribution (+/-): 1.1371 % / 1.9338 % ||T1||/||T2|| : 5.6181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.900717 | | 1 1 | 2 4 | 38 | | 0.317626 | | 1 1 | 3 4 | 39 | | 0.201498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.036665 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.037438 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.038064 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.043562 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.041737 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.045854 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.038064 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.043562 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.041737 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.045854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7863 % Double Excitation Contribution (+/-): 0.9557 % / 1.2580 % ||T1||/||T2|| : 6.6463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.210845 | | 2 2 | 1 1 | 49 | | 0.626143 | | 2 2 | 2 1 | 50 | | -0.240891 | | 3 3 | 1 1 | 54 | | 0.626143 | | 3 3 | 2 1 | 55 | | -0.240891 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033198 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.036625 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1623 % Double Excitation Contribution (+/-): 1.0479 % / 1.7897 % ||T1||/||T2|| : 5.8515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.271112 | | 1 1 | 2 4 | 38 | | -0.874053 | | 1 1 | 3 4 | 39 | | 0.238241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.034745 | | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.036721 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.036619 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038083 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.043752 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.036619 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038083 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.043752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033691 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2346683067 6.3856494559 2 0.2883194498 7.8455713250 3 0.3253985901 8.8545460555 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.867645789919820 @@ 2 2 -106.813994646788075 @@ 2 3 -106.776915506574298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6826 % Double Excitation Contribution : 7.3174 % ||T1||/||T2|| : 3.5589 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 | 21 | | 0.884427 | | 1 2 | 2 1 | 22 | | 0.306744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.061176 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.060510 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.070021 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.099183 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.096770 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058688 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.057887 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.082757 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.084240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192544 Printed all double excitations greater than 0.054102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5689 % Double Excitation Contribution : 7.4311 % ||T1||/||T2|| : 3.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.914471 | | 2 1 | 2 4 | 17 | | -0.283517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.067714 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.085126 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094974 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059524 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.061443 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.082495 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093291 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059502 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.074345 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.075313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.054520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2086 % Double Excitation Contribution : 6.7914 % ||T1||/||T2|| : 3.7047 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 | 21 | | -0.266847 | | 1 2 | 2 1 | 22 | | 0.884516 | | 1 2 | 3 1 | 23 | | -0.232167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.060958 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.065622 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.081530 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.098125 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059381 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.054940 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.069823 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.082679 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.053918 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.055854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193089 Printed all double excitations greater than 0.052120 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2338967489 6.3646543001 2 0.2870718330 7.8116219443 3 0.3220910239 8.7645426030 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.868417347721675 @@ 2 2 -106.815242263608170 @@ 2 3 -106.780223072694881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4343 % Double Excitation Contribution (+/-): 0.7981 % / 1.7676 % ||T1||/||T2|| : 6.1624 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 | 21 | | 0.898979 | | 1 2 | 2 1 | 22 | | 0.331594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.045222 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.048656 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036536 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.041958 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039428 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.042761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1122 % Double Excitation Contribution (+/-): 1.0232 % / 1.8645 % ||T1||/||T2|| : 5.7990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.929998 | | 2 1 | 2 4 | 17 | | -0.305667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.041908 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043707 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047833 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.038490 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.041855 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043175 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047330 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.037665 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.038427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5574 % Double Excitation Contribution (+/-): 0.7536 % / 1.6890 % ||T1||/||T2|| : 6.3198 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 | 21 | | -0.292732 | | 1 2 | 2 1 | 22 | | 0.889425 | | 1 2 | 3 1 | 23 | | -0.246613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.040596 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.045797 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.031925 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.034814 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036626 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031258 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2346683067 6.3856494559 2 0.2883194498 7.8455713250 3 0.3253985901 8.8545460555 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.867645789919820 @@ 3 2 -106.813994646788075 @@ 3 3 -106.776915506574298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6826 % Double Excitation Contribution : 7.3174 % ||T1||/||T2|| : 3.5589 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 | 23 | | 0.884427 | | 1 3 | 2 1 | 24 | | 0.306744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.084240 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.070021 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.099183 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.096770 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058688 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.061176 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.060510 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.057887 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.082757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192544 Printed all double excitations greater than 0.054102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5689 % Double Excitation Contribution : 7.4311 % ||T1||/||T2|| : 3.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.914471 | | 3 1 | 2 4 | 17 | | -0.283517 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.061443 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.082495 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093291 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059502 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.067714 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.085126 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094974 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059524 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.074345 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.075313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.054520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2086 % Double Excitation Contribution : 6.7914 % ||T1||/||T2|| : 3.7047 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 | 23 | | -0.266847 | | 1 3 | 2 1 | 24 | | 0.884516 | | 1 3 | 3 1 | 25 | | -0.232167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.055854 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.060958 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.054940 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.069823 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.082679 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.053918 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.065622 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.081530 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.098125 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193089 Printed all double excitations greater than 0.052120 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2338967489 6.3646543001 2 0.2870718330 7.8116219443 3 0.3220910239 8.7645426030 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.868417347721675 @@ 3 2 -106.815242263608170 @@ 3 3 -106.780223072694881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4343 % Double Excitation Contribution (+/-): 0.7981 % / 1.7676 % ||T1||/||T2|| : 6.1624 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 | 23 | | 0.898979 | | 1 3 | 2 1 | 24 | | 0.331594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.042761 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.045222 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.048656 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.041958 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036536 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1122 % Double Excitation Contribution (+/-): 1.0232 % / 1.8645 % ||T1||/||T2|| : 5.7990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.929998 | | 3 1 | 2 4 | 17 | | -0.305667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.041855 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047330 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.041908 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043707 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047833 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.037665 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.038427 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.038490 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5574 % Double Excitation Contribution (+/-): 0.7536 % / 1.6890 % ||T1||/||T2|| : 6.3198 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 | 23 | | -0.292732 | | 1 3 | 2 1 | 24 | | 0.889425 | | 1 3 | 3 1 | 25 | | -0.246613 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.034814 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041350 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.040596 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.045797 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.031925 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031258 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3060447238 8.3279005657 2 0.3075101423 8.3677766317 3 0.4107386389 11.1767669137 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.796269372799841 @@ 4 2 -106.794803954294395 @@ 4 3 -106.691575457708467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8858 % Double Excitation Contribution : 7.1142 % ||T1||/||T2|| : 3.6134 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 | 14 | | 0.646326 | | 2 3 | 2 1 | 15 | | -0.204395 | | 3 2 | 1 1 | 9 | | 0.646337 | | 3 2 | 2 1 | 10 | | -0.204400 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065413 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.070626 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.057883 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062589 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.057883 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.062590 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.065413 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192755 Printed all double excitations greater than 0.053345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1794 % Double Excitation Contribution : 6.8206 % ||T1||/||T2|| : 3.6961 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 | 14 | | 0.647837 | | 2 3 | 2 1 | 15 | | -0.203132 | | 3 2 | 1 1 | 9 | | -0.647769 | | 3 2 | 2 1 | 10 | | 0.203110 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.064037 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.070411 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.057617 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062766 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.057612 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.062760 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064043 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.193059 Printed all double excitations greater than 0.052233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1883 % Double Excitation Contribution : 6.8117 % ||T1||/||T2|| : 3.6987 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 | 14 | | 0.201684 | | 2 3 | 2 1 | 15 | | 0.648242 | | 3 2 | 1 1 | 9 | | 0.201695 | | 3 2 | 2 1 | 10 | | 0.648277 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.063253 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.058303 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.068833 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.065782 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.063251 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.058300 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.068831 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.065778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193068 Printed all double excitations greater than 0.052198 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3038833594 8.2690868481 2 0.3069672909 8.3530048937 3 0.4078071548 11.0969971722 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.798430737218311 @@ 4 2 -106.795346805693669 @@ 4 3 -106.694506941859302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6441 % Double Excitation Contribution (+/-): 0.6739 % / 1.6821 % ||T1||/||T2|| : 6.4379 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 | 14 | | 0.655255 | | 2 3 | 2 1 | 15 | | -0.225447 | | 3 2 | 1 1 | 9 | | 0.655270 | | 3 2 | 2 1 | 10 | | -0.225452 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.031947 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035400 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031335 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031336 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.031946 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5007 % Double Excitation Contribution (+/-): 0.7051 % / 1.7942 % ||T1||/||T2|| : 6.2459 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 | 14 | | -0.661642 | | 2 3 | 2 1 | 15 | | 0.210396 | | 3 2 | 1 1 | 9 | | 0.661687 | | 3 2 | 2 1 | 10 | | -0.210410 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033271 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036154 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.031816 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031818 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033269 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197485 Printed all double excitations greater than 0.031618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6583 % Double Excitation Contribution (+/-): 0.6914 % / 1.6504 % ||T1||/||T2|| : 6.4578 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 | 14 | | 0.224053 | | 2 3 | 2 1 | 15 | | 0.654812 | | 3 2 | 1 1 | 9 | | 0.224125 | | 3 2 | 2 1 | 10 | | 0.655007 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.032625 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.032615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.030605 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1023140966343732 Iter. 1: Coupled cluster CCSD energy : -107.0956649767005473 Iter. 2: Coupled cluster CCSD energy : -107.0977718525566331 Iter. 3: Coupled cluster CCSD energy : -107.0989320768358937 Iter. 4: Coupled cluster CCSD energy : -107.0988678857506784 Iter. 5: Coupled cluster CCSD energy : -107.0988487510771847 Iter. 6: Coupled cluster CCSD energy : -107.0988335653768644 Iter. 7: Coupled cluster CCSD energy : -107.0988266898410046 Iter. 8: Coupled cluster CCSD energy : -107.0988244267708183 Iter. 9: Coupled cluster CCSD energy : -107.0988247110531546 Iter. 10: Coupled cluster CCSD energy : -107.0988247689925146 Iter. 11: Coupled cluster CCSD energy : -107.0988248395951672 Iter. 12: Coupled cluster CCSD energy : -107.0988248369315130 CCSD energy converged to within 0.10D-07 is -107.098824836932 Final 2-norm of the CC vector function: 1.03691404D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8871411515 Total RSTAR energy: -107.1023140966 Total CCSD energy: -107.0988248369 +--------------------------------------------+ ! 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: 3130 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 0.2548850258 6.9357743654 2 0.3315765060 9.0226557003 3 0.3425747615 9.3219334556 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.843939811170088 @@ 1 2 -106.767248330910917 @@ 1 3 -106.756250075439397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4727 % Double Excitation Contribution : 4.5273 % ||T1||/||T2|| : 4.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.876449 | | 1 1 | 2 4 | 38 | | 0.351969 | | 1 1 | 3 4 | 39 | | 0.206665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.047590 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.066606 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.054368 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066182 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050017 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.054368 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066182 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195420 Printed all double excitations greater than 0.042555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5485 % Double Excitation Contribution : 4.4515 % ||T1||/||T2|| : 4.6330 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 | 49 | | 0.635630 | | 2 2 | 2 1 | 50 | | -0.254253 | | 3 3 | 1 1 | 54 | | -0.635630 | | 3 3 | 2 1 | 55 | | 0.254253 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.059956 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064024 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.042762 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.043414 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.043414 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.059956 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064024 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.042762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6302 % Double Excitation Contribution : 4.3698 % ||T1||/||T2|| : 4.6781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.280582 | | 1 1 | 2 4 | 38 | | -0.793583 | | 1 1 | 3 4 | 39 | | 0.266842 | | 2 2 | 1 1 | 49 | | 0.264121 | | 3 3 | 1 1 | 54 | | 0.264121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.061200 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.042361 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.058468 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.046178 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.042361 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.058468 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.046178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041808 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.2531298282 6.8880130092 2 0.3201326071 8.7112513688 3 0.3389249961 9.2226182867 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.845695008764778 @@ 1 2 -106.778692229872760 @@ 1 3 -106.759899840851944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3606 % Double Excitation Contribution (+/-): 0.4995 % / 1.1399 % ||T1||/||T2|| : 7.7457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.881368 | | 1 1 | 2 4 | 38 | | 0.370274 | | 1 1 | 3 4 | 39 | | 0.205854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.033335 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.027601 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027176 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033406 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.027601 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027176 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7399 % Double Excitation Contribution (+/-): 0.4899 % / 0.7702 % ||T1||/||T2|| : 8.8521 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 | 49 | | 0.614035 | | 2 2 | 2 1 | 50 | | -0.301360 | | 3 3 | 1 1 | 54 | | 0.614035 | | 3 3 | 2 1 | 55 | | -0.301360 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025771 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4552 % Double Excitation Contribution (+/-): 0.4736 % / 1.0711 % ||T1||/||T2|| : 7.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.318997 | | 1 1 | 2 4 | 38 | | -0.859667 | | 1 1 | 3 4 | 39 | | 0.310358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.032770 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.032181 | | 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | -0.025030 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.032181 | | 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | -0.025030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024858 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2635052033 7.1703413283 2 0.3247340435 8.8364628244 3 0.3522732908 9.5858438636 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.835319633633020 @@ 2 2 -106.774090793406714 @@ 2 3 -106.746551546105152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2692 % Double Excitation Contribution : 4.7308 % ||T1||/||T2|| : 4.4875 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 | 21 | | 0.880038 | | 1 2 | 2 1 | 22 | | 0.345485 | | 1 2 | 3 1 | 23 | | 0.199096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.048196 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.043762 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.070217 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.083232 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060067 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.055070 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.064726 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.046237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5155 % Double Excitation Contribution : 4.4845 % ||T1||/||T2|| : 4.6151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.894209 | | 2 1 | 2 4 | 17 | | -0.369352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.055617 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.069154 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050895 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.052525 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066795 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050225 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.046400 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.066591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195464 Printed all double excitations greater than 0.042353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5330 % Double Excitation Contribution : 4.4670 % ||T1||/||T2|| : 4.6245 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 | 21 | | -0.297625 | | 1 2 | 2 1 | 22 | | 0.868979 | | 1 2 | 3 1 | 23 | | -0.284566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.048261 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.061073 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.082391 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060036 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.047414 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.062118 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.046377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042270 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2604541178 7.0873170690 2 0.3222120926 8.7678370480 3 0.3480647791 9.4713244332 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.838370719114323 @@ 2 2 -106.776612744360875 @@ 2 3 -106.750760057863971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4904 % Double Excitation Contribution (+/-): 0.3650 % / 1.1446 % ||T1||/||T2|| : 8.0773 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 | 21 | | 0.880699 | | 1 2 | 2 1 | 22 | | 0.376778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.032628 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.040630 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.029800 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.027936 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.026728 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.032658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4661 % Double Excitation Contribution (+/-): 0.4434 % / 1.0905 % ||T1||/||T2|| : 8.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.896071 | | 2 1 | 2 4 | 17 | | -0.394518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.026030 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026512 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033857 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025240 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.026473 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027813 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033609 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025192 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.033571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5613 % Double Excitation Contribution (+/-): 0.3442 % / 1.0945 % ||T1||/||T2|| : 8.2769 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 | 21 | | -0.334932 | | 1 2 | 2 1 | 22 | | 0.858705 | | 1 2 | 3 1 | 23 | | -0.299440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.029876 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.038054 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.029368 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024199 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.031044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023989 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2635052033 7.1703413283 2 0.3247340435 8.8364628244 3 0.3522732908 9.5858438636 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.835319633633006 @@ 3 2 -106.774090793406714 @@ 3 3 -106.746551546105152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2692 % Double Excitation Contribution : 4.7308 % ||T1||/||T2|| : 4.4875 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 | 23 | | 0.880038 | | 1 3 | 2 1 | 24 | | 0.345485 | | 1 3 | 3 1 | 25 | | 0.199096 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.064726 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.046237 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.043762 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.070217 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.083232 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060067 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.048196 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.055070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5155 % Double Excitation Contribution : 4.4845 % ||T1||/||T2|| : 4.6151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.894209 | | 3 1 | 2 4 | 17 | | -0.369352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.052525 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066795 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050225 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.055617 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.069154 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050895 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.046400 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.066591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195464 Printed all double excitations greater than 0.042353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5330 % Double Excitation Contribution : 4.4670 % ||T1||/||T2|| : 4.6245 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 | 23 | | -0.297625 | | 1 3 | 2 1 | 24 | | 0.868979 | | 1 3 | 3 1 | 25 | | -0.284566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.048261 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.047414 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.062118 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.046377 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.061073 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.082391 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195482 Printed all double excitations greater than 0.042270 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2604541178 7.0873170690 2 0.3222120926 8.7678370480 3 0.3480647791 9.4713244332 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.838370719114323 @@ 3 2 -106.776612744360875 @@ 3 3 -106.750760057863971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4904 % Double Excitation Contribution (+/-): 0.3650 % / 1.1446 % ||T1||/||T2|| : 8.0773 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 | 23 | | 0.880699 | | 1 3 | 2 1 | 24 | | 0.376778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.032658 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.032628 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.040630 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.029800 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.027936 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.026728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4661 % Double Excitation Contribution (+/-): 0.4434 % / 1.0905 % ||T1||/||T2|| : 8.0121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.896071 | | 3 1 | 2 4 | 17 | | -0.394518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.026473 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033609 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025192 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.026030 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026512 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033857 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025240 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.033571 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5613 % Double Excitation Contribution (+/-): 0.3442 % / 1.0945 % ||T1||/||T2|| : 8.2769 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 | 23 | | -0.334932 | | 1 3 | 2 1 | 24 | | 0.858705 | | 1 3 | 3 1 | 25 | | -0.299440 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.031044 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.029876 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.038054 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.029368 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023989 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.3315766095 9.0226585167 2 0.3330365433 9.0623853354 3 0.4351061939 11.8398418136 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.767248227410775 @@ 4 2 -106.765788293642032 @@ 4 3 -106.663718643057635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2525 % Double Excitation Contribution : 4.7475 % ||T1||/||T2|| : 4.4792 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 | 14 | | 0.634648 | | 2 3 | 2 1 | 15 | | -0.253851 | | 3 2 | 1 1 | 9 | | 0.634648 | | 3 2 | 2 1 | 10 | | -0.253851 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.048030 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059328 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047947 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047947 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.048030 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5295 % Double Excitation Contribution : 4.4705 % ||T1||/||T2|| : 4.6227 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 | 14 | | 0.635729 | | 2 3 | 2 1 | 15 | | -0.253735 | | 3 2 | 1 1 | 9 | | -0.635729 | | 3 2 | 2 1 | 10 | | 0.253735 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.042358 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.046242 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058580 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | -0.042358 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047753 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047754 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.046242 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195478 Printed all double excitations greater than 0.042287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3132 % Double Excitation Contribution : 4.6868 % ||T1||/||T2|| : 4.5096 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 | 14 | | 0.264638 | | 2 3 | 2 1 | 15 | | 0.631808 | | 3 2 | 1 1 | 9 | | 0.264642 | | 3 2 | 2 1 | 10 | | 0.631817 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.046878 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.047885 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.052905 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.058892 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.046877 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.047885 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.052905 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.058891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.043298 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.3275346780 8.9126719638 2 0.3323561856 9.0438718612 3 0.4316469215 11.7457102236 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.771290158981486 @@ 4 2 -106.766468651322569 @@ 4 3 -106.667177915445251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6244 % Double Excitation Contribution (+/-): 0.2940 % / 1.0816 % ||T1||/||T2|| : 8.4673 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 | 14 | | 0.633845 | | 2 3 | 2 1 | 15 | | -0.278309 | | 3 2 | 1 1 | 9 | | 0.633846 | | 3 2 | 2 1 | 10 | | -0.278309 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029133 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5356 % Double Excitation Contribution (+/-): 0.3090 % / 1.1554 % ||T1||/||T2|| : 8.2030 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 | 14 | | -0.644140 | | 2 3 | 2 1 | 15 | | 0.260536 | | 3 2 | 1 1 | 9 | | 0.644139 | | 3 2 | 2 1 | 10 | | -0.260536 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.024221 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.030023 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.024221 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.030023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5597 % Double Excitation Contribution (+/-): 0.3258 % / 1.1146 % ||T1||/||T2|| : 8.2721 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 | 14 | | 0.293017 | | 2 3 | 2 1 | 15 | | 0.628804 | | 3 2 | 1 1 | 9 | | 0.293016 | | 3 2 | 2 1 | 10 | | 0.628802 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028499 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024003 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.0988248369315130 Iter. 1: Coupled cluster CC3 energy : -107.1025414550143040 Iter. 2: Coupled cluster CC3 energy : -107.1020825320742205 Iter. 3: Coupled cluster CC3 energy : -107.1021779610929912 Iter. 4: Coupled cluster CC3 energy : -107.1022091141571195 Iter. 5: Coupled cluster CC3 energy : -107.1022150720980477 Iter. 6: Coupled cluster CC3 energy : -107.1022145404735966 Iter. 7: Coupled cluster CC3 energy : -107.1022144427856801 Iter. 8: Coupled cluster CC3 energy : -107.1022144352538845 CC3 energy converged to within 0.10D-07 is -107.102214435254 Final 2-norm of the CC vector function: 3.22448317D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8871411515 Total RSTAR energy: -107.0988248369 Total CC3 energy: -107.1022144353 +--------------------------------------------+ ! 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: 3130 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= 0.342575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2520353660 6.8582311781 2 0.3329728813 9.0606530039 3 0.3424532018 9.3186256494 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.850179069277829 @@ 1 2 -106.769241553977423 @@ 1 3 -106.759761233406692 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 : 91.1874 % Double Excitation Contribution : 8.8126 % ||T1||/||T2|| : 3.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.859540 | | 1 1 | 2 4 | 38 | | 0.333676 | | 1 1 | 3 4 | 39 | | 0.209699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.074621 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068095 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.066349 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.095609 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.099575 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.066349 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.095609 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.099575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190984 Printed all double excitations greater than 0.059372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9273 % Double Excitation Contribution : 7.0727 % ||T1||/||T2|| : 3.6247 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 | 49 | | 0.625594 | | 2 2 | 2 1 | 50 | | -0.253437 | | 3 3 | 1 1 | 54 | | -0.625594 | | 3 3 | 2 1 | 55 | | 0.253437 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084441 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.080834 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060447 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060447 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084441 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.080834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192798 Printed all double excitations greater than 0.053189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1178 % Double Excitation Contribution : 7.8822 % ||T1||/||T2|| : 3.4186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.262742 | | 1 1 | 2 4 | 38 | | -0.788015 | | 1 1 | 3 4 | 39 | | 0.255999 | | 2 2 | 1 1 | 49 | | 0.252306 | | 3 3 | 1 1 | 54 | | 0.252306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057463 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063015 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.073184 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.085465 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.073184 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.085465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056150 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= 0.342453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252035 6.858230 2 0.332973 9.060649 3 0.342453 9.318620 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 -106.759761446083075 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 : 91.1874 % Double Excitation Contribution : 8.8126 % ||T1||/||T2|| : 3.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.859540 | | 1 1 | 2 4 | 38 | | 0.333676 | | 1 1 | 3 4 | 39 | | 0.209699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.074621 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068095 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.066349 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.095609 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.099575 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.066349 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.095609 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.099575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190984 Printed all double excitations greater than 0.059372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9273 % Double Excitation Contribution : 7.0727 % ||T1||/||T2|| : 3.6247 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 | 49 | | 0.625594 | | 2 2 | 2 1 | 50 | | -0.253437 | | 3 3 | 1 1 | 54 | | -0.625594 | | 3 3 | 2 1 | 55 | | 0.253437 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084441 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.080834 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060447 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060447 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084441 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.080834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192798 Printed all double excitations greater than 0.053189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1178 % Double Excitation Contribution : 7.8822 % ||T1||/||T2|| : 3.4186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.262742 | | 1 1 | 2 4 | 38 | | -0.788014 | | 1 1 | 3 4 | 39 | | 0.255999 | | 2 2 | 1 1 | 49 | | 0.252306 | | 3 3 | 1 1 | 54 | | 0.252306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057463 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063015 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.073184 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.085465 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.073184 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.085465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056150 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= 0.332973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252066 6.859074 2 0.332978 9.060782 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 -106.769236830692805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2245 % Double Excitation Contribution : 8.7755 % ||T1||/||T2|| : 3.2242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.859721 | | 1 1 | 2 4 | 38 | | 0.333738 | | 1 1 | 3 4 | 39 | | 0.209727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.074432 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068110 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.066067 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.095301 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.099368 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.066067 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.095301 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.099368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191023 Printed all double excitations greater than 0.059247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9450 % Double Excitation Contribution : 7.0550 % ||T1||/||T2|| : 3.6296 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 | 49 | | 0.625669 | | 2 2 | 2 1 | 50 | | -0.253425 | | 3 3 | 1 1 | 54 | | -0.625669 | | 3 3 | 2 1 | 55 | | 0.253425 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084294 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.080748 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060349 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060349 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084294 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.080748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192816 Printed all double excitations greater than 0.053122 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252342 6.866585 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252343 6.866591 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 -106.849871847515999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5125 % Double Excitation Contribution : 8.4875 % ||T1||/||T2|| : 3.2836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.860840 | | 1 1 | 2 4 | 38 | | 0.334954 | | 1 1 | 3 4 | 39 | | 0.209635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.072952 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068212 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063825 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092828 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097686 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063825 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092828 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.338925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2507174155 6.8223679221 2 0.3232977739 8.7973799388 3 0.3395157983 9.2386948337 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.851497019724022 @@ 1 2 -106.778916661389587 @@ 1 3 -106.762698636925251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3909 % Double Excitation Contribution (+/-): 1.3067 % / 2.3024 % ||T1||/||T2|| : 5.1680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.877367 | | 1 1 | 2 4 | 38 | | 0.353205 | | 1 1 | 3 4 | 39 | | 0.212479 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043846 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.049065 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044140 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.050877 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043846 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.049065 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044140 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.050877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8341 % Double Excitation Contribution (+/-): 0.9994 % / 1.1665 % ||T1||/||T2|| : 6.7208 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 | 49 | | 0.613057 | | 2 2 | 2 1 | 50 | | -0.297713 | | 3 3 | 1 1 | 54 | | 0.613057 | | 3 3 | 2 1 | 55 | | -0.297713 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033660 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.038154 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034133 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.029741 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034133 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.029741 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8606 % Double Excitation Contribution (+/-): 1.1225 % / 2.0170 % ||T1||/||T2|| : 5.5545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.298231 | | 1 1 | 2 4 | 38 | | -0.861437 | | 1 1 | 3 4 | 39 | | 0.298692 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.036332 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.041325 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038673 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.047177 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.036332 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.041325 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038673 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.047177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035437 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= 0.339516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250724 6.822547 2 0.323302 8.797488 3 0.339522 9.238859 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 -106.762692613775144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3909 % Double Excitation Contribution (+/-): 1.3067 % / 2.3024 % ||T1||/||T2|| : 5.1680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.877366 | | 1 1 | 2 4 | 38 | | 0.353207 | | 1 1 | 3 4 | 39 | | 0.212478 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043846 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.049065 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044140 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.050877 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043846 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.049065 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044140 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.050877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8341 % Double Excitation Contribution (+/-): 0.9994 % / 1.1665 % ||T1||/||T2|| : 6.7208 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 | 49 | | 0.613057 | | 2 2 | 2 1 | 50 | | -0.297713 | | 3 3 | 1 1 | 54 | | 0.613057 | | 3 3 | 2 1 | 55 | | -0.297713 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033660 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.038154 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034133 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.029741 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034133 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.029741 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8606 % Double Excitation Contribution (+/-): 1.1225 % / 2.0170 % ||T1||/||T2|| : 5.5545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.298235 | | 1 1 | 2 4 | 38 | | -0.861436 | | 1 1 | 3 4 | 39 | | 0.298693 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.036332 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.041325 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038673 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.047177 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.036332 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.041325 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038673 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.047177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035437 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= 0.323302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250768 6.823753 2 0.323286 8.797050 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.778928799508719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4205 % Double Excitation Contribution (+/-): 1.2938 % / 2.2857 % ||T1||/||T2|| : 5.1900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.877499 | | 1 1 | 2 4 | 38 | | 0.353266 | | 1 1 | 3 4 | 39 | | 0.212497 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043568 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048800 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043959 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.050697 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043568 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048800 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043959 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.050697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8449 % Double Excitation Contribution (+/-): 0.9929 % / 1.1622 % ||T1||/||T2|| : 6.7381 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 | 49 | | 0.613102 | | 2 2 | 2 1 | 50 | | -0.297709 | | 3 3 | 1 1 | 54 | | 0.613102 | | 3 3 | 2 1 | 55 | | -0.297709 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033590 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.037937 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.033985 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.029659 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.033985 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.029659 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250998 6.830015 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251001 6.830080 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 -106.851213622759303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5479 % Double Excitation Contribution (+/-): 1.2372 % / 2.2149 % ||T1||/||T2|| : 5.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.877782 | | 1 1 | 2 4 | 38 | | 0.354260 | | 1 1 | 3 4 | 39 | | 0.212190 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042332 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047654 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043134 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049903 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042332 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047654 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043134 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037160 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.352273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2635186140 7.1707062525 2 0.3237741959 8.8103440428 3 0.3544303543 9.6445405476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.838695821238318 @@ 2 2 -106.778440239320815 @@ 2 3 -106.747784080913249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7728 % Double Excitation Contribution : 8.2272 % ||T1||/||T2|| : 3.3399 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 | 21 | | 0.864180 | | 1 2 | 2 1 | 22 | | 0.335148 | | 1 2 | 3 1 | 23 | | 0.200137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.060286 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.068874 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.102014 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.109016 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059083 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.061532 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.089460 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.092044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7938 % Double Excitation Contribution : 8.2062 % ||T1||/||T2|| : 3.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.876920 | | 2 1 | 2 4 | 17 | | -0.362034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068734 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.092616 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099765 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.064430 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090066 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097651 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.070616 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191618 Printed all double excitations greater than 0.057293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5590 % Double Excitation Contribution : 7.4410 % ||T1||/||T2|| : 3.5269 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 | 21 | | -0.287883 | | 1 2 | 2 1 | 22 | | 0.857370 | | 1 2 | 3 1 | 23 | | -0.276669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.064694 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.088021 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.105250 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059637 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.056276 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.075673 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.085448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192415 Printed all double excitations greater than 0.054556 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= 0.354430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263515 7.170614 2 0.323768 8.810166 3 0.354429 9.644503 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.747785463792553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7666 % Double Excitation Contribution : 8.2334 % ||T1||/||T2|| : 3.3385 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 | 21 | | 0.864151 | | 1 2 | 2 1 | 22 | | 0.335127 | | 1 2 | 3 1 | 23 | | 0.200143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.060321 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.068918 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.102063 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.109050 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059085 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.061576 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.089509 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.092078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191590 Printed all double excitations greater than 0.057388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7873 % Double Excitation Contribution : 8.2127 % ||T1||/||T2|| : 3.3431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.876882 | | 2 1 | 2 4 | 17 | | -0.362035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068782 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.092669 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099802 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.064479 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090119 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097688 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.070655 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191611 Printed all double excitations greater than 0.057316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5540 % Double Excitation Contribution : 7.4460 % ||T1||/||T2|| : 3.5256 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 | 21 | | -0.287863 | | 1 2 | 2 1 | 22 | | 0.857353 | | 1 2 | 3 1 | 23 | | -0.276658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.064729 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.088058 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.105279 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059640 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.056312 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.075712 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.085476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192410 Printed all double excitations greater than 0.054575 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= 0.323768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263561 7.171856 2 0.323833 8.811937 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.778381706340241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8522 % Double Excitation Contribution : 8.1478 % ||T1||/||T2|| : 3.3576 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 | 21 | | 0.864571 | | 1 2 | 2 1 | 22 | | 0.335282 | | 1 2 | 3 1 | 23 | | 0.200186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.059841 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.068316 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101402 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.108589 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059137 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.060872 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088740 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.091560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8798 % Double Excitation Contribution : 8.1202 % ||T1||/||T2|| : 3.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.877371 | | 2 1 | 2 4 | 17 | | -0.362108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068077 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091844 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099242 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.063708 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.089265 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097115 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.070154 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191708 Printed all double excitations greater than 0.056992 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263642 7.174058 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.838572649160540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0086 % Double Excitation Contribution : 7.9914 % ||T1||/||T2|| : 3.3931 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 | 21 | | 0.865314 | | 1 2 | 2 1 | 22 | | 0.335614 | | 1 2 | 3 1 | 23 | | 0.200248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.058957 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.067218 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100184 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.107731 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059235 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.059571 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.087309 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.090588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191842 Printed all double excitations greater than 0.056538 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.348065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615537122 7.1172385537 2 0.3218905277 8.7590868239 3 0.3506559442 9.5418336222 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.840660723073995 @@ 2 2 -106.780323907513974 @@ 2 3 -106.751558491087664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1646 % Double Excitation Contribution (+/-): 0.7889 % / 2.0465 % ||T1||/||T2|| : 5.8539 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 | 21 | | 0.877978 | | 1 2 | 2 1 | 22 | | 0.365578 | | 1 2 | 3 1 | 23 | | 0.197744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.049055 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.054140 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040312 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045635 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040746 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.046798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197144 Printed all double excitations greater than 0.033677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9575 % Double Excitation Contribution (+/-): 0.9909 % / 2.0516 % ||T1||/||T2|| : 5.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.890978 | | 2 1 | 2 4 | 17 | | -0.388902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044933 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041602 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049657 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041947 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.045653 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043369 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049551 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.035831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4488 % Double Excitation Contribution (+/-): 0.6858 % / 1.8654 % ||T1||/||T2|| : 6.1804 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 | 21 | | -0.320639 | | 1 2 | 2 1 | 22 | | 0.859439 | | 1 2 | 3 1 | 23 | | -0.292975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.043557 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.049536 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033573 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037738 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035557 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197432 Printed all double excitations greater than 0.031945 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= 0.350656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261546 7.117020 2 0.321882 8.758863 3 0.350655 9.541794 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.751559931101156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1616 % Double Excitation Contribution (+/-): 0.7897 % / 2.0487 % ||T1||/||T2|| : 5.8507 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 | 21 | | 0.877977 | | 1 2 | 2 1 | 22 | | 0.365537 | | 1 2 | 3 1 | 23 | | 0.197757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.049086 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.054160 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040341 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045671 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040762 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.046821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9542 % Double Excitation Contribution (+/-): 0.9921 % / 2.0537 % ||T1||/||T2|| : 5.6420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.890953 | | 2 1 | 2 4 | 17 | | -0.388911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044968 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041627 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049682 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041981 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.045687 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043392 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049575 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.035857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4466 % Double Excitation Contribution (+/-): 0.6866 % / 1.8669 % ||T1||/||T2|| : 6.1776 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 | 21 | | -0.320611 | | 1 2 | 2 1 | 22 | | 0.859437 | | 1 2 | 3 1 | 23 | | -0.292965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.043580 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.049550 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033597 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037763 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035575 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.031959 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= 0.321882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261570 7.117672 2 0.321928 8.760117 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.780286058951290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1940 % Double Excitation Contribution (+/-): 0.7786 % / 2.0275 % ||T1||/||T2|| : 5.8854 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 | 21 | | 0.878122 | | 1 2 | 2 1 | 22 | | 0.365608 | | 1 2 | 3 1 | 23 | | 0.197783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048754 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.053931 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039950 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045299 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040502 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.046569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution (+/-): 0.9783 % / 2.0306 % ||T1||/||T2|| : 5.6775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.891174 | | 2 1 | 2 4 | 17 | | -0.388887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044570 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041347 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049408 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041559 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.045279 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043112 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049295 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.035601 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034693 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261626 7.119195 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.840588833475991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2580 % Double Excitation Contribution (+/-): 0.7559 % / 1.9861 % ||T1||/||T2|| : 5.9557 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 | 21 | | 0.878249 | | 1 2 | 2 1 | 22 | | 0.366100 | | 1 2 | 3 1 | 23 | | 0.197654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048095 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.053464 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039139 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044568 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039951 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.046063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033118 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.352273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2635186140 7.1707062525 2 0.3237741959 8.8103440428 3 0.3544303543 9.6445405476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.838695821238318 @@ 3 2 -106.778440239320815 @@ 3 3 -106.747784080913249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7728 % Double Excitation Contribution : 8.2272 % ||T1||/||T2|| : 3.3399 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 | 23 | | 0.864180 | | 1 3 | 2 1 | 24 | | 0.335148 | | 1 3 | 3 1 | 25 | | 0.200137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.092044 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.068874 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.102014 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.109016 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059083 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.060286 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.061532 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.089460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7938 % Double Excitation Contribution : 8.2062 % ||T1||/||T2|| : 3.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.876920 | | 3 1 | 2 4 | 17 | | -0.362034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.064430 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090066 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097651 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068734 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.092616 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099765 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.070616 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191618 Printed all double excitations greater than 0.057293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5590 % Double Excitation Contribution : 7.4410 % ||T1||/||T2|| : 3.5269 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 | 23 | | -0.287883 | | 1 3 | 2 1 | 24 | | 0.857370 | | 1 3 | 3 1 | 25 | | -0.276669 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.056276 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.075673 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.085448 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.064694 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.088021 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.105250 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192415 Printed all double excitations greater than 0.054556 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= 0.354430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263515 7.170614 2 0.323768 8.810166 3 0.354429 9.644503 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.747785463792553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7666 % Double Excitation Contribution : 8.2334 % ||T1||/||T2|| : 3.3385 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 | 23 | | 0.864151 | | 1 3 | 2 1 | 24 | | 0.335127 | | 1 3 | 3 1 | 25 | | 0.200143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.092078 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.068918 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.102063 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.109050 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059085 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.060321 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.061576 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.089509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191590 Printed all double excitations greater than 0.057388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7873 % Double Excitation Contribution : 8.2127 % ||T1||/||T2|| : 3.3431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.876882 | | 3 1 | 2 4 | 17 | | -0.362035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.064479 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090119 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097688 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068782 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.092669 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099802 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.070655 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.191611 Printed all double excitations greater than 0.057316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5540 % Double Excitation Contribution : 7.4460 % ||T1||/||T2|| : 3.5256 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 | 23 | | -0.287863 | | 1 3 | 2 1 | 24 | | 0.857353 | | 1 3 | 3 1 | 25 | | -0.276658 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.056312 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.075712 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.085476 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.064729 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.088058 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.105279 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192410 Printed all double excitations greater than 0.054575 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= 0.323768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263561 7.171856 2 0.323833 8.811937 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.778381706340241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8522 % Double Excitation Contribution : 8.1478 % ||T1||/||T2|| : 3.3576 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 | 23 | | 0.864571 | | 1 3 | 2 1 | 24 | | 0.335282 | | 1 3 | 3 1 | 25 | | 0.200186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.091560 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.068316 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101402 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.108589 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059137 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.059841 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.060872 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8798 % Double Excitation Contribution : 8.1202 % ||T1||/||T2|| : 3.3638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.877371 | | 3 1 | 2 4 | 17 | | -0.362108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.063708 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.089265 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097115 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068077 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091844 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099242 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.070154 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191708 Printed all double excitations greater than 0.056992 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263642 7.174058 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.838572649160540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0086 % Double Excitation Contribution : 7.9914 % ||T1||/||T2|| : 3.3931 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 | 23 | | 0.865314 | | 1 3 | 2 1 | 24 | | 0.335614 | | 1 3 | 3 1 | 25 | | 0.200248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.090588 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.067218 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100184 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.107731 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059235 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.058957 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.059571 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.087309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191842 Printed all double excitations greater than 0.056538 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.348065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615537122 7.1172385537 2 0.3218905277 8.7590868239 3 0.3506559442 9.5418336222 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.840660723073995 @@ 3 2 -106.780323907513974 @@ 3 3 -106.751558491087650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1646 % Double Excitation Contribution (+/-): 0.7889 % / 2.0465 % ||T1||/||T2|| : 5.8539 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 | 23 | | 0.877978 | | 1 3 | 2 1 | 24 | | 0.365578 | | 1 3 | 3 1 | 25 | | 0.197744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.046798 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.049055 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.054140 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045635 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040312 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197144 Printed all double excitations greater than 0.033677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9575 % Double Excitation Contribution (+/-): 0.9909 % / 2.0516 % ||T1||/||T2|| : 5.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.890978 | | 3 1 | 2 4 | 17 | | -0.388902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.045653 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049551 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044933 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041602 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049657 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.035831 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041947 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4488 % Double Excitation Contribution (+/-): 0.6858 % / 1.8654 % ||T1||/||T2|| : 6.1804 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 | 23 | | -0.320639 | | 1 3 | 2 1 | 24 | | 0.859439 | | 1 3 | 3 1 | 25 | | -0.292975 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037738 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043135 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.043557 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.049536 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033573 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197432 Printed all double excitations greater than 0.031945 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= 0.350656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261546 7.117020 2 0.321882 8.758863 3 0.350655 9.541794 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.751559931101156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1616 % Double Excitation Contribution (+/-): 0.7897 % / 2.0487 % ||T1||/||T2|| : 5.8507 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 | 23 | | 0.877977 | | 1 3 | 2 1 | 24 | | 0.365537 | | 1 3 | 3 1 | 25 | | 0.197757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.046821 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.049086 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.054160 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045671 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040341 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9542 % Double Excitation Contribution (+/-): 0.9921 % / 2.0537 % ||T1||/||T2|| : 5.6420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.890953 | | 3 1 | 2 4 | 17 | | -0.388911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.045687 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049575 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044968 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041627 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049682 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.035857 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041981 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4466 % Double Excitation Contribution (+/-): 0.6866 % / 1.8669 % ||T1||/||T2|| : 6.1776 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 | 23 | | -0.320611 | | 1 3 | 2 1 | 24 | | 0.859437 | | 1 3 | 3 1 | 25 | | -0.292965 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037763 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043149 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.043580 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.049550 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033597 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.031959 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= 0.321882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261570 7.117672 2 0.321928 8.760117 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.780286058951290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1940 % Double Excitation Contribution (+/-): 0.7786 % / 2.0275 % ||T1||/||T2|| : 5.8854 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 | 23 | | 0.878122 | | 1 3 | 2 1 | 24 | | 0.365608 | | 1 3 | 3 1 | 25 | | 0.197783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.046569 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048754 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.053931 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045299 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039950 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution (+/-): 0.9783 % / 2.0306 % ||T1||/||T2|| : 5.6775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.891174 | | 3 1 | 2 4 | 17 | | -0.388887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.045279 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049295 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044570 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041347 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049408 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.035601 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034765 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041559 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034693 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261626 7.119195 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.840588833475991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2580 % Double Excitation Contribution (+/-): 0.7559 % / 1.9861 % ||T1||/||T2|| : 5.9557 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 | 23 | | 0.878249 | | 1 3 | 2 1 | 24 | | 0.366100 | | 1 3 | 3 1 | 25 | | 0.197654 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.046063 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048095 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.053464 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044568 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039139 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033118 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.435106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3329147783 9.0590719415 2 0.3345353463 9.1031698394 3 0.4361591316 11.8684937073 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.769299656952882 @@ 4 2 -106.767679088973551 @@ 4 3 -106.666055303628227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1543 % Double Excitation Contribution : 7.8457 % ||T1||/||T2|| : 3.4272 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 | 14 | | 0.622967 | | 2 3 | 2 1 | 15 | | -0.252417 | | 3 2 | 1 1 | 9 | | 0.622967 | | 3 2 | 2 1 | 10 | | -0.252417 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068953 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076553 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062444 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066181 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062444 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066181 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068953 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3923 % Double Excitation Contribution : 7.6077 % ||T1||/||T2|| : 3.4849 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 | 14 | | 0.624413 | | 2 3 | 2 1 | 15 | | -0.251244 | | 3 2 | 1 1 | 9 | | -0.624413 | | 3 2 | 2 1 | 10 | | 0.251244 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067905 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.076061 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062539 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066279 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062539 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.066279 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067905 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192242 Printed all double excitations greater than 0.055164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3477 % Double Excitation Contribution : 7.6523 % ||T1||/||T2|| : 3.4739 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 | 14 | | 0.259457 | | 2 3 | 2 1 | 15 | | 0.622137 | | 3 2 | 1 1 | 9 | | 0.259459 | | 3 2 | 2 1 | 10 | | 0.622142 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.066207 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.063743 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.070405 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.073960 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.066206 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.063742 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.070405 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.073960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192195 Printed all double excitations greater than 0.055326 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= 0.436159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332915 9.059066 2 0.334534 9.103127 3 0.436159 11.868504 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 -106.666054937060849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1543 % Double Excitation Contribution : 7.8457 % ||T1||/||T2|| : 3.4272 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 | 14 | | 0.622966 | | 2 3 | 2 1 | 15 | | -0.252419 | | 3 2 | 1 1 | 9 | | 0.622966 | | 3 2 | 2 1 | 10 | | -0.252419 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068953 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076553 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062444 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066181 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062444 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066181 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068953 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3896 % Double Excitation Contribution : 7.6104 % ||T1||/||T2|| : 3.4842 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 | 14 | | 0.624403 | | 2 3 | 2 1 | 15 | | -0.251242 | | 3 2 | 1 1 | 9 | | -0.624403 | | 3 2 | 2 1 | 10 | | 0.251242 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067922 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.076071 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062554 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066288 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062554 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.066288 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067922 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192239 Printed all double excitations greater than 0.055174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3477 % Double Excitation Contribution : 7.6523 % ||T1||/||T2|| : 3.4739 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 | 14 | | 0.259461 | | 2 3 | 2 1 | 15 | | 0.622136 | | 3 2 | 1 1 | 9 | | 0.259463 | | 3 2 | 2 1 | 10 | | 0.622140 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.066207 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.063742 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.070405 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.073960 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.066206 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.063742 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.070405 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.073960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192195 Printed all double excitations greater than 0.055326 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= 0.334534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332979 9.060812 2 0.334583 9.104480 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.767630936955854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3801 % Double Excitation Contribution : 7.6199 % ||T1||/||T2|| : 3.4819 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 | 14 | | 0.623817 | | 2 3 | 2 1 | 15 | | -0.252530 | | 3 2 | 1 1 | 9 | | 0.623817 | | 3 2 | 2 1 | 10 | | -0.252530 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067572 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.075590 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060887 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065119 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060887 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065119 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067572 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192229 Printed all double excitations greater than 0.055208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6241 % Double Excitation Contribution : 7.3759 % ||T1||/||T2|| : 3.5437 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 | 14 | | 0.625215 | | 2 3 | 2 1 | 15 | | -0.251494 | | 3 2 | 1 1 | 9 | | -0.625215 | | 3 2 | 2 1 | 10 | | 0.251494 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.066470 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075082 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060948 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065194 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060948 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065194 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066470 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192483 Printed all double excitations greater than 0.054317 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332978 9.060799 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.769236180217106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3830 % Double Excitation Contribution : 7.6170 % ||T1||/||T2|| : 3.4826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.623821 | | 2 3 | 2 1 | 15 | | -0.252547 | | 3 2 | 1 1 | 9 | | 0.623821 | | 3 2 | 2 1 | 10 | | -0.252547 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067551 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.075577 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060870 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065105 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060870 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065105 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067551 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055198 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.431647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3297825359 8.9738392907 2 0.3340273456 9.0893464384 3 0.4332549538 11.7894670082 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.772431899333128 @@ 4 2 -106.768187089629777 @@ 4 3 -106.668959481473181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5619 % Double Excitation Contribution (+/-): 0.5515 % / 1.8866 % ||T1||/||T2|| : 6.3258 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 | 14 | | 0.630641 | | 2 3 | 2 1 | 15 | | -0.276410 | | 3 2 | 1 1 | 9 | | 0.630641 | | 3 2 | 2 1 | 10 | | -0.276410 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034115 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038294 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032709 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032709 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034115 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4299 % Double Excitation Contribution (+/-): 0.5876 % / 1.9826 % ||T1||/||T2|| : 6.1570 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 | 14 | | -0.639929 | | 2 3 | 2 1 | 15 | | 0.260332 | | 3 2 | 1 1 | 9 | | 0.639929 | | 3 2 | 2 1 | 10 | | -0.260332 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035383 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039328 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033344 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033344 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035383 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4316 % Double Excitation Contribution (+/-): 0.6647 % / 1.9037 % ||T1||/||T2|| : 6.1591 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 | 14 | | 0.285819 | | 2 3 | 2 1 | 15 | | 0.627543 | | 3 2 | 1 1 | 9 | | 0.285819 | | 3 2 | 2 1 | 10 | | 0.627543 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | -0.032158 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.036505 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.032158 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.036505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032053 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= 0.433255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329794 8.974163 2 0.334039 9.089671 3 0.433267 11.789785 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.668947802887502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5619 % Double Excitation Contribution (+/-): 0.5515 % / 1.8866 % ||T1||/||T2|| : 6.3258 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 | 14 | | 0.630634 | | 2 3 | 2 1 | 15 | | -0.276424 | | 3 2 | 1 1 | 9 | | 0.630634 | | 3 2 | 2 1 | 10 | | -0.276424 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034114 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038294 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032709 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032709 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034114 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4299 % Double Excitation Contribution (+/-): 0.5876 % / 1.9826 % ||T1||/||T2|| : 6.1570 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 | 14 | | -0.639929 | | 2 3 | 2 1 | 15 | | 0.260332 | | 3 2 | 1 1 | 9 | | 0.639929 | | 3 2 | 2 1 | 10 | | -0.260332 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035383 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039328 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033344 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033344 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035383 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4316 % Double Excitation Contribution (+/-): 0.6647 % / 1.9037 % ||T1||/||T2|| : 6.1591 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 | 14 | | 0.285837 | | 2 3 | 2 1 | 15 | | 0.627535 | | 3 2 | 1 1 | 9 | | 0.285837 | | 3 2 | 2 1 | 10 | | 0.627535 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | -0.032157 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.036504 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.032157 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.036504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032053 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= 0.334039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329792 8.974104 2 0.334063 9.090318 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 -106.768151388885229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6424 % Double Excitation Contribution (+/-): 0.5314 % / 1.8262 % ||T1||/||T2|| : 6.4355 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 | 14 | | 0.630898 | | 2 3 | 2 1 | 15 | | -0.276510 | | 3 2 | 1 1 | 9 | | 0.630898 | | 3 2 | 2 1 | 10 | | -0.276510 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033388 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037788 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032155 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032155 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033388 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197628 Printed all double excitations greater than 0.030709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5125 % Double Excitation Contribution (+/-): 0.5658 % / 1.9217 % ||T1||/||T2|| : 6.2611 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 | 14 | | -0.640287 | | 2 3 | 2 1 | 15 | | 0.260255 | | 3 2 | 1 1 | 9 | | 0.640286 | | 3 2 | 2 1 | 10 | | -0.260255 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034656 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038816 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032794 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032794 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034656 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031543 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329789 8.974009 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.772425660759239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6453 % Double Excitation Contribution (+/-): 0.5306 % / 1.8241 % ||T1||/||T2|| : 6.4396 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 | 14 | | 0.630911 | | 2 3 | 2 1 | 15 | | -0.276513 | | 3 2 | 1 1 | 9 | | 0.630911 | | 3 2 | 2 1 | 10 | | -0.276513 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033355 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037766 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032136 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032136 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033355 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030690 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8871411515 Total MP2 energy: -107.0987626923 Total CC2 energy: -107.1023140966 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2154131 | 5.86169 | 47277.719 | 92.44 | | ^1A1 | 2 | 0.3054303 | 8.31118 | 67034.200 | 92.87 | | ^1A1 | 3 | 0.3060439 | 8.32788 | 67168.874 | 93.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2146890 | 5.84198 | 47118.779 | 96.93 | | ^3A1 | 2 | 0.2986193 | 8.12584 | 65539.355 | 97.79 | | ^3A1 | 3 | 0.3029178 | 8.24281 | 66482.763 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2346683 | 6.38565 | 51503.740 | 92.68 | | ^1B1 | 2 | 0.2883194 | 7.84557 | 63278.804 | 92.57 | | ^1B1 | 3 | 0.3253986 | 8.85455 | 71416.735 | 93.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2338967 | 6.36465 | 51334.402 | 97.43 | | ^3B1 | 2 | 0.2870718 | 7.81162 | 63004.984 | 97.11 | | ^3B1 | 3 | 0.3220910 | 8.76454 | 70690.808 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2346683 | 6.38565 | 51503.740 | 92.68 | | ^1B2 | 2 | 0.2883194 | 7.84557 | 63278.804 | 92.57 | | ^1B2 | 3 | 0.3253986 | 8.85455 | 71416.735 | 93.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2338967 | 6.36465 | 51334.402 | 97.43 | | ^3B2 | 2 | 0.2870718 | 7.81162 | 63004.984 | 97.11 | | ^3B2 | 3 | 0.3220910 | 8.76454 | 70690.808 | 97.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3060447 | 8.32790 | 67169.052 | 92.89 | | ^1A2 | 2 | 0.3075101 | 8.36778 | 67490.675 | 93.18 | | ^1A2 | 3 | 0.4107386 | 11.17677 | 90146.711 | 93.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3038834 | 8.26909 | 66694.688 | 97.64 | | ^3A2 | 2 | 0.3069673 | 8.35300 | 67371.532 | 97.50 | | ^3A2 | 3 | 0.4078072 | 11.09700 | 89503.324 | 97.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8869009553 2 ^1A1 -106.7968838073 3 ^1A1 -106.7962701868 1 ^3A1 -106.8876251418 2 ^3A1 -106.8036948209 3 ^3A1 -106.7993963357 1 ^1B1 -106.8676457899 2 ^1B1 -106.8139946468 3 ^1B1 -106.7769155066 1 ^3B1 -106.8684173477 2 ^3B1 -106.8152422636 3 ^3B1 -106.7802230727 1 ^1B2 -106.8676457899 2 ^1B2 -106.8139946468 3 ^1B2 -106.7769155066 1 ^3B2 -106.8684173477 2 ^3B2 -106.8152422636 3 ^3B2 -106.7802230727 1 ^1A2 -106.7962693728 2 ^1A2 -106.7948039543 3 ^1A2 -106.6915754577 1 ^3A2 -106.7984307372 2 ^3A2 -106.7953468057 3 ^3A2 -106.6945069419 Total SCF energy: -106.8871411515 Total RSTAR energy: -107.1023140966 Total CCSD energy: -107.0988248369 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2548850 | 6.93577 | 55940.797 | 95.47 | | ^1A1 | 2 | 0.3315765 | 9.02266 | 72772.631 | 95.55 | | ^1A1 | 3 | 0.3425748 | 9.32193 | 75186.469 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2531298 | 6.88801 | 55555.575 | 98.36 | | ^3A1 | 2 | 0.3201326 | 8.71125 | 70260.985 | 98.74 | | ^3A1 | 3 | 0.3389250 | 9.22262 | 74385.438 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2635052 | 7.17034 | 57832.707 | 95.27 | | ^1B1 | 2 | 0.3247340 | 8.83646 | 71270.884 | 95.52 | | ^1B1 | 3 | 0.3522733 | 9.58584 | 77315.050 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2604541 | 7.08732 | 57163.071 | 98.49 | | ^3B1 | 2 | 0.3222121 | 8.76784 | 70717.380 | 98.47 | | ^3B1 | 3 | 0.3480648 | 9.47132 | 76391.388 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2635052 | 7.17034 | 57832.707 | 95.27 | | ^1B2 | 2 | 0.3247340 | 8.83646 | 71270.884 | 95.52 | | ^1B2 | 3 | 0.3522733 | 9.58584 | 77315.050 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2604541 | 7.08732 | 57163.071 | 98.49 | | ^3B2 | 2 | 0.3222121 | 8.76784 | 70717.380 | 98.47 | | ^3B2 | 3 | 0.3480648 | 9.47132 | 76391.388 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3315766 | 9.02266 | 72772.653 | 95.25 | | ^1A2 | 2 | 0.3330365 | 9.06239 | 73093.072 | 95.53 | | ^1A2 | 3 | 0.4351062 | 11.83984 | 95494.771 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3275347 | 8.91267 | 71885.552 | 98.62 | | ^3A2 | 2 | 0.3323562 | 9.04387 | 72943.751 | 98.54 | | ^3A2 | 3 | 0.4316469 | 11.74571 | 94735.548 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8439398112 2 ^1A1 -106.7672483309 3 ^1A1 -106.7562500754 1 ^3A1 -106.8456950088 2 ^3A1 -106.7786922299 3 ^3A1 -106.7598998409 1 ^1B1 -106.8353196336 2 ^1B1 -106.7740907934 3 ^1B1 -106.7465515461 1 ^3B1 -106.8383707191 2 ^3B1 -106.7766127444 3 ^3B1 -106.7507600579 1 ^1B2 -106.8353196336 2 ^1B2 -106.7740907934 3 ^1B2 -106.7465515461 1 ^3B2 -106.8383707191 2 ^3B2 -106.7766127444 3 ^3B2 -106.7507600579 1 ^1A2 -106.7672482274 2 ^1A2 -106.7657882936 3 ^1A2 -106.6637186431 1 ^3A2 -106.7712901590 2 ^3A2 -106.7664686513 3 ^3A2 -106.6671779154 Total SCF energy: -106.8871411515 Total RSTAR energy: -107.0988248369 Total CC3 energy: -107.1022144353 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2523426 | 6.86659 | 55382.796 | 91.51 | | ^1A1 | 2 | 0.3329776 | 9.06078 | 73080.136 | 92.95 | | ^1A1 | 3 | 0.3424530 | 9.31862 | 75159.743 | 92.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2510008 | 6.83008 | 55088.310 | 96.55 | | ^3A1 | 2 | 0.3232856 | 8.79705 | 70952.995 | 97.84 | | ^3A1 | 3 | 0.3395218 | 9.23886 | 74516.426 | 96.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2636418 | 7.17406 | 57862.683 | 92.01 | | ^1B1 | 2 | 0.3238327 | 8.81194 | 71073.068 | 91.88 | | ^1B1 | 3 | 0.3544290 | 9.64450 | 77788.167 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2616256 | 7.11919 | 57420.182 | 97.26 | | ^3B1 | 2 | 0.3219284 | 8.76012 | 70655.111 | 96.99 | | ^3B1 | 3 | 0.3506545 | 9.54179 | 76959.767 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2636418 | 7.17406 | 57862.683 | 92.01 | | ^1B2 | 2 | 0.3238327 | 8.81194 | 71073.068 | 91.88 | | ^1B2 | 3 | 0.3544290 | 9.64450 | 77788.167 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2616256 | 7.11919 | 57420.182 | 97.26 | | ^3B2 | 2 | 0.3219284 | 8.76012 | 70655.111 | 96.99 | | ^3B2 | 3 | 0.3506545 | 9.54179 | 76959.767 | 97.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3329783 | 9.06080 | 73080.279 | 92.38 | | ^1A2 | 2 | 0.3345835 | 9.10448 | 73432.589 | 92.62 | | ^1A2 | 3 | 0.4361595 | 11.86850 | 95725.944 | 92.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3297888 | 8.97401 | 72380.269 | 97.65 | | ^3A2 | 2 | 0.3340630 | 9.09032 | 73318.363 | 97.51 | | ^3A2 | 3 | 0.4332666 | 11.78978 | 95091.034 | 97.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8498718475 2 ^1A1 -106.7692368307 3 ^1A1 -106.7597614461 1 ^3A1 -106.8512136228 2 ^3A1 -106.7789287995 3 ^3A1 -106.7626926138 1 ^1B1 -106.8385726492 2 ^1B1 -106.7783817063 3 ^1B1 -106.7477854638 1 ^3B1 -106.8405888335 2 ^3B1 -106.7802860590 3 ^3B1 -106.7515599311 1 ^1B2 -106.8385726492 2 ^1B2 -106.7783817063 3 ^1B2 -106.7477854638 1 ^3B2 -106.8405888335 2 ^3B2 -106.7802860590 3 ^3B2 -106.7515599311 1 ^1A2 -106.7692361802 2 ^1A2 -106.7676309370 3 ^1A2 -106.6660549371 1 ^3A2 -106.7724256608 2 ^3A2 -106.7681513889 3 ^3A2 -106.6689478029 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1023.518 138.329 Date and time (Linux) : Wed Oct 9 16:43:17 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 4 seconds Total wall time used in DALTON: 2 minutes 18 seconds Date and time (Linux) : Wed Oct 9 16:43:17 2019 Host name : nazare070.cluster