************************************************************************ *************** 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 17:24:22 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 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-pVTZ 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=1.0 Atoms=1 H 0.00000000 0.0000000000 3.400 ******************************************************************* *********** 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-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 ---------------------------- 3 : 0.00000000 0.00000000 -0.42705354 Isotope 1 1 : 0.00000000 0.00000000 2.97294646 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 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.4270535393 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.852682 0.000000 1.000000 0.000000 IC 2.852682 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 177159.24 MHz ( 5.909396 cm-1) @ Nuclear repulsion energy : 0.882352941176 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 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 1.69178584 4.30009042 14.34355770 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.30 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.07 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: 4 1 1 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 -2.480520 -0.575847 -0.172381 -0.075252 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:24:23 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ 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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 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 4 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 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.92498836491 7.52D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.965453 @ MULPOP Li 0.67; H -0.67; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97867687825 1.63D-01 -5.37D-02 2 0 0 0 Virial theorem: -V/T = 2.000713 @ MULPOP Li 0.48; H -0.48; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98296358090 2.51D-02 -4.29D-03 2 0 0 0 Virial theorem: -V/T = 2.007495 @ MULPOP Li 0.37; H -0.37; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98313027369 4.41D-03 -1.67D-04 2 0 0 0 Virial theorem: -V/T = 2.008073 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 5 -7.98314029454 1.12D-03 -1.00D-05 2 0 0 0 Virial theorem: -V/T = 2.007993 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98314116683 2.61D-04 -8.72D-07 2 0 0 0 Virial theorem: -V/T = 2.007973 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98314120752 3.00D-05 -4.07D-08 2 0 0 0 Virial theorem: -V/T = 2.007967 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98314120793 1.92D-06 -4.10D-10 2 0 0 0 Virial theorem: -V/T = 2.007967 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98314120793 2.61D-07 -1.13D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.983141207933 2.61D-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 : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.46413125 -0.29008160 -0.00500074 0.07360298 0.10137297 0.18038330 0.22510627 0.31209350 0.37165225 0.40883356 0.54905239 0.71430387 0.77168538 0.80373317 0.91200333 1.02459934 1.36966528 1.55585579 2.41731158 3.66198873 3.76820712 4.59912792 2 B1 0.03272115 0.11818605 0.23072083 0.36405480 0.71586468 0.74701156 0.75029038 0.93354132 1.26004804 3.75043325 4.29925122 3 B2 0.03272115 0.11818605 0.23072083 0.36405480 0.71586468 0.74701156 0.75029038 0.93354132 1.26004804 3.75043325 4.29925122 4 A2 0.22510627 0.71430387 0.77168538 3.66198873 E(LUMO) : -0.00500074 au (symmetry 1) - E(HOMO) : -0.29008160 au (symmetry 1) ------------------------------------------ gap : 0.28508086 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.194 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.983141207933 @ Nuclear repulsion: 0.882352941176 @ Electronic energy: -8.865494149110 @ Final gradient norm: 0.000000260879 Date and time (Linux) : Wed Oct 9 17:24:23 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9988 -0.0059 0.0235 -0.0024 -0.0760 -0.0381 0.0000 2 Li :s -0.0039 0.5767 -0.2791 -0.2718 -1.0300 -0.6108 0.0000 3 Li :s -0.0012 -0.0666 0.3769 -0.0219 -1.2536 -0.5970 -0.0000 4 Li :s 0.0035 -0.1748 -0.9284 -0.0905 3.1367 0.9070 -0.0000 5 Li :pz -0.0699 0.5240 0.3721 0.1128 0.3305 0.1664 0.0000 6 Li :pz 0.0329 -0.1862 -0.0510 1.0449 0.3278 -1.3773 0.0000 7 Li :pz 0.0276 -0.1772 0.3281 -1.4606 -0.1827 0.4732 -0.0000 8 Li :dxx 0.0010 -0.0088 -0.0201 0.0150 0.0765 0.0643 0.1165 9 Li :dyy 0.0010 -0.0088 -0.0201 0.0150 0.0765 0.0643 -0.1165 10 Li :dzz -0.0028 0.0111 -0.0157 -0.0258 0.0922 -0.0286 -0.0000 11 Li :dxx -0.0005 -0.0120 0.0612 -0.0547 -0.2544 -0.3134 -0.5789 12 Li :dyy -0.0005 -0.0120 0.0612 -0.0547 -0.2544 -0.3134 0.5789 13 Li :dzz -0.0006 0.0003 0.0208 0.0431 -0.3422 0.2954 0.0000 14 Li :fxxz 0.0024 -0.0039 0.0024 -0.0364 -0.0010 0.0514 0.0239 15 Li :fyyz 0.0024 -0.0039 0.0024 -0.0364 -0.0010 0.0514 -0.0239 16 Li :fzzz 0.0009 0.0011 0.0017 -0.0391 0.0009 0.0464 -0.0000 17 H :s -0.0026 0.6886 0.1210 0.2297 -0.1304 0.3391 -0.0000 18 H :s 0.0112 -0.0626 -0.0054 -0.0779 0.1401 -0.2973 0.0000 19 H :s 0.0038 0.0708 0.0322 0.0886 -0.2330 0.4871 -0.0000 21 H :pz -0.0051 -0.0094 -0.0001 -0.0314 0.0319 -0.0075 0.0000 22 H :dxx -0.0007 -0.0003 -0.0003 0.0042 -0.0059 0.0100 -0.0001 23 H :dyy -0.0007 -0.0003 -0.0003 0.0042 -0.0059 0.0100 0.0001 24 H :dzz -0.0001 0.0009 0.0001 0.0048 -0.0082 0.0150 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0189 -0.1050 0.1479 -0.0298 0.0000 2 Li :s 0.2971 -0.1226 -0.3717 0.3344 0.0000 3 Li :s 1.2516 -1.5387 0.0322 -0.8215 -0.0000 4 Li :s 0.3849 0.8891 -1.7517 -0.2027 -0.0000 5 Li :pz -1.6679 -2.9492 -1.4411 0.7738 0.0000 6 Li :pz 4.6570 0.7717 1.1789 -1.6832 -0.0000 7 Li :pz -0.1253 0.8547 0.2156 -0.2472 -0.0000 8 Li :dxx 0.0942 0.0787 -0.2271 0.2608 0.6273 9 Li :dyy 0.0942 0.0787 -0.2271 0.2608 -0.6273 10 Li :dzz -0.0844 0.2648 -0.2858 -0.3742 -0.0000 11 Li :dxx -0.4371 -0.0876 0.6732 -0.2180 -0.4060 12 Li :dyy -0.4371 -0.0876 0.6732 -0.2180 0.4060 13 Li :dzz 1.1146 -1.3502 0.4847 -0.1614 0.0000 14 Li :fxxz -0.1149 -0.1279 -0.0750 0.0437 -0.2578 15 Li :fyyz -0.1149 -0.1279 -0.0750 0.0437 0.2578 16 Li :fzzz -0.1014 -0.1427 -0.1055 -0.0060 -0.0000 17 H :s -0.3459 0.3296 0.1089 0.0532 -0.0000 18 H :s 0.4355 -0.4904 -0.4135 -1.5565 0.0000 19 H :s -3.5083 3.3788 1.1584 2.8309 -0.0000 20 H :pz -0.0047 0.0141 0.0211 0.0256 -0.0000 21 H :pz 0.0092 -0.0304 -0.1002 -0.2024 0.0000 22 H :dxx -0.0144 0.0243 0.0211 0.0622 0.0015 23 H :dyy -0.0144 0.0243 0.0211 0.0622 -0.0015 24 H :dzz -0.0137 0.0153 0.0230 0.0728 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3746 0.3744 0.3538 -3.6811 -0.2853 -0.0000 0.1551 2 Li :px -0.4153 1.5413 -0.0019 4.1136 0.2842 -0.0000 -0.1733 3 Li :px 0.9464 -1.3168 -0.2060 0.6372 0.0713 0.0000 -0.0346 4 Li :dxz 0.0185 0.0048 -0.2237 0.1190 -1.1332 -0.0000 0.8227 5 Li :dxz -0.1042 -0.1806 1.1352 -0.0215 0.7711 0.0000 -0.5464 6 Li :fxxx 0.0145 -0.0539 0.0046 -0.1931 -0.1129 -0.2041 -0.1079 7 Li :fxyy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 0.6124 -0.1079 8 Li :fxzz 0.0148 -0.0513 -0.0254 -0.2006 0.3980 0.0000 0.4481 9 H :px -0.0001 0.0011 0.0107 0.0006 0.0086 0.0000 -0.0077 10 H :px 0.0092 0.0115 -0.0141 -0.0043 -0.0773 -0.0000 0.1818 11 H :dxz 0.0004 -0.0012 -0.0045 -0.0013 0.0119 0.0000 0.0253 Orbital 8 9 10 1 Li :px -5.8690 0.0862 -0.2581 2 Li :px 1.5809 -0.0051 0.2437 3 Li :px 2.6782 -0.0426 0.0677 4 Li :dxz -0.0139 -0.5510 -0.2612 5 Li :dxz 0.0111 -0.1250 0.1320 6 Li :fxxx 0.4350 0.0522 0.0090 7 Li :fxyy 0.4350 0.0522 0.0090 8 Li :fxzz 0.4227 -0.5538 -0.1166 9 H :px -0.0005 -0.1207 0.3345 10 H :px 0.0220 1.4515 -0.0218 11 H :dxz 0.0074 0.0016 -0.9865 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3746 0.3744 0.3538 -3.6811 -0.2853 -0.0000 0.1551 2 Li :py -0.4153 1.5413 -0.0019 4.1136 0.2842 -0.0000 -0.1733 3 Li :py 0.9464 -1.3168 -0.2060 0.6372 0.0713 0.0000 -0.0346 4 Li :dyz 0.0185 0.0048 -0.2237 0.1190 -1.1332 -0.0000 0.8227 5 Li :dyz -0.1042 -0.1806 1.1352 -0.0215 0.7711 0.0000 -0.5464 6 Li :fxxy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 0.6124 -0.1079 7 Li :fyyy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 -0.2041 -0.1079 8 Li :fyzz 0.0148 -0.0513 -0.0254 -0.2006 0.3980 0.0000 0.4481 9 H :py -0.0001 0.0011 0.0107 0.0006 0.0086 0.0000 -0.0077 10 H :py 0.0092 0.0115 -0.0141 -0.0043 -0.0773 -0.0000 0.1818 11 H :dyz 0.0004 -0.0012 -0.0045 -0.0013 0.0119 0.0000 0.0253 Orbital 8 9 10 1 Li :py -5.8690 0.0862 -0.2581 2 Li :py 1.5809 -0.0051 0.2437 3 Li :py 2.6782 -0.0426 0.0677 4 Li :dyz -0.0139 -0.5510 -0.2612 5 Li :dyz 0.0111 -0.1250 0.1320 6 Li :fxxy 0.4350 0.0522 0.0090 7 Li :fyyy 0.4350 0.0522 0.0090 8 Li :fyzz 0.4227 -0.5538 -0.1166 9 H :py -0.0005 -0.1207 0.3345 10 H :py 0.0220 1.4515 -0.0218 11 H :dyz 0.0074 0.0016 -0.9865 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2330 -1.2545 -0.7424 -0.0461 2 Li :dxy 1.1577 0.8120 0.4242 -0.0075 3 Li :fxyz -0.0479 0.5156 -0.8557 -0.1224 4 H :dxy 0.0002 -0.0030 0.0000 1.0089 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:23 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -8.0248967192976330 Iter. 1: Coupled cluster CC2 energy : -8.0248923301122819 Iter. 2: Coupled cluster CC2 energy : -8.0250741862028132 Iter. 3: Coupled cluster CC2 energy : -8.0250839637245992 Iter. 4: Coupled cluster CC2 energy : -8.0250790188902990 Iter. 5: Coupled cluster CC2 energy : -8.0250807666439812 Iter. 6: Coupled cluster CC2 energy : -8.0250809317834015 Iter. 7: Coupled cluster CC2 energy : -8.0250808630984682 Iter. 8: Coupled cluster CC2 energy : -8.0250808635477959 CC2 energy converged to within 0.10D-07 is -8.025080863548 Final 2-norm of the CC vector function: 4.88606749D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831412079 Total MP2 energy: -8.0248967193 Total CC2 energy: -8.0250808635 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1303742859 3.5476647849 2 0.2324554755 6.3254352563 3 0.2462475996 6.7007380430 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.894706577641402 @@ 1 2 -7.792625388021569 @@ 1 3 -7.778833263965987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4152 % Double Excitation Contribution : 4.5848 % ||T1||/||T2|| : 4.5620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.919575 | | 1 1 | 2 2 | 24 | | 0.211943 | | 1 1 | 3 2 | 25 | | 0.229937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.103241 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.119867 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.079995 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.077280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.042824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3338 % Double Excitation Contribution : 3.6662 % ||T1||/||T2|| : 5.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.821600 | | 1 1 | 3 2 | 25 | | -0.527519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.057655 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.086656 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.088551 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.049528 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.060290 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.042837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5049 % Double Excitation Contribution : 4.4951 % ||T1||/||T2|| : 4.6094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.318454 | | 1 1 | 2 2 | 24 | | 0.470113 | | 1 1 | 3 2 | 25 | | 0.779600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.108474 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.055987 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.075138 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.050798 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.043628 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068136 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.071430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195453 Printed all double excitations greater than 0.042403 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1096573090 2.9839271674 2 0.2055690860 5.5938193807 3 0.2398038192 6.5253938603 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.915423554521029 @@ 1 2 -7.819511777554607 @@ 1 3 -7.785277044308414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4674 % Double Excitation Contribution (+/-): 0.0039 % / 0.5288 % ||T1||/||T2|| : 13.6657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.868203 | | 1 1 | 2 2 | 24 | | 0.364364 | | 1 1 | 4 2 | 26 | | 0.254385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029818 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.016929 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032142 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.016222 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.038094 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.014618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2747 % Double Excitation Contribution (+/-): 0.0015 % / 0.7239 % ||T1||/||T2|| : 11.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.303004 | | 1 1 | 2 2 | 24 | | 0.729517 | | 1 1 | 3 2 | 25 | | -0.522706 | | 1 1 | 4 2 | 26 | | 0.202829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050613 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.025572 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024359 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.029978 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.021125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.017033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0902 % Double Excitation Contribution (+/-): 0.0019 % / 0.9079 % ||T1||/||T2|| : 10.4364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.365010 | | 1 1 | 3 2 | 25 | | 0.687298 | | 1 1 | 4 2 | 26 | | 0.524362 | | 1 1 | 8 2 | 30 | | 0.209174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041643 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.023594 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037329 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.020140 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.037498 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.031981 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.028781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019076 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1668496233 4.5402092039 2 0.2515802349 6.8458464325 3 0.3315402520 9.0216691781 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.858231240285667 @@ 2 2 -7.773500628611648 @@ 2 3 -7.693540611554456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8197 % Double Excitation Contribution : 5.1803 % ||T1||/||T2|| : 4.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.846465 | | 2 1 | 2 2 | 13 | | 0.455216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098843 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.098281 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.082670 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.077038 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.057057 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.047273 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.056373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1996 % Double Excitation Contribution : 4.8004 % ||T1||/||T2|| : 4.4533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.476393 | | 2 1 | 2 2 | 13 | | 0.829390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051537 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.063751 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.089165 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090829 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081386 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8536 % Double Excitation Contribution : 4.1464 % ||T1||/||T2|| : 4.8080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.965620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.041937 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.042040 | | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.074241 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086854 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.075785 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.054785 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.082780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195810 Printed all double excitations greater than 0.040726 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1535322860 4.1778260227 2 0.2467887828 6.7154643871 3 0.3063330685 8.3357468226 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.871548577557022 @@ 2 2 -7.778292080761384 @@ 2 3 -7.718747795068795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.0032 % / 0.6738 % ||T1||/||T2|| : 12.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.800203 | | 2 1 | 2 2 | 13 | | 0.513128 | | 2 1 | 3 2 | 14 | | 0.271788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.032486 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.036969 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028148 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.016490 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.033412 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016548 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.019029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.0025 % / 1.0563 % ||T1||/||T2|| : 9.6668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.577037 | | 2 1 | 2 2 | 13 | | 0.758893 | | 2 1 | 3 2 | 14 | | 0.215178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034187 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039098 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.026629 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028871 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.035169 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037629 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.027412 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2006 % Double Excitation Contribution (+/-): 0.0024 % / 0.7970 % ||T1||/||T2|| : 11.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.325131 | | 2 1 | 3 2 | 14 | | 0.923087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018559 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021918 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020058 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018326 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.038989 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.038329 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029649 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.033538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017882 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1668496233 4.5402092039 2 0.2515802349 6.8458464325 3 0.3315402520 9.0216691781 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.858231240285667 @@ 3 2 -7.773500628611650 @@ 3 3 -7.693540611554457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8197 % Double Excitation Contribution : 5.1803 % ||T1||/||T2|| : 4.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.846465 | | 3 1 | 2 2 | 13 | | 0.455216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098843 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.098281 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.082670 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.077038 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.057057 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.047273 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.056373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1996 % Double Excitation Contribution : 4.8004 % ||T1||/||T2|| : 4.4533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.476393 | | 3 1 | 2 2 | 13 | | 0.829390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051537 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.063751 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.089165 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090829 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081386 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8536 % Double Excitation Contribution : 4.1464 % ||T1||/||T2|| : 4.8080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.965620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.041937 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.042040 | | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.074241 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086854 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.075785 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.054785 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.082780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195810 Printed all double excitations greater than 0.040726 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1535322860 4.1778260227 2 0.2467887828 6.7154643871 3 0.3063330685 8.3357468226 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.871548577557022 @@ 3 2 -7.778292080761382 @@ 3 3 -7.718747795068795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.0032 % / 0.6738 % ||T1||/||T2|| : 12.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.800203 | | 3 1 | 2 2 | 13 | | 0.513128 | | 3 1 | 3 2 | 14 | | 0.271788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.032486 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.036969 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028148 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.016490 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.033412 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016548 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.019029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9412 % Double Excitation Contribution (+/-): 0.0025 % / 1.0563 % ||T1||/||T2|| : 9.6668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.577037 | | 3 1 | 2 2 | 13 | | 0.758893 | | 3 1 | 3 2 | 14 | | 0.215178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034187 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039098 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.026629 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028871 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.035169 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037629 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.027412 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2006 % Double Excitation Contribution (+/-): 0.0024 % / 0.7970 % ||T1||/||T2|| : 11.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.325131 | | 3 1 | 3 2 | 14 | | 0.923087 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018559 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021918 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020058 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018326 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.038989 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.038329 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029649 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.033538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017882 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3261191775 8.8741542368 2 0.6459294724 17.5766350462 3 0.7306064466 19.8808127235 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.698961686063364 @@ 4 2 -7.379151391142341 @@ 4 3 -7.294474416992016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0091 % Double Excitation Contribution : 4.9909 % ||T1||/||T2|| : 4.3631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.972043 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.101793 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.102543 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.095496 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.084306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.194945 Printed all double excitations greater than 0.044681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0927 % Double Excitation Contribution : 99.9073 % ||T1||/||T2|| : 0.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.030295 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.006090 Printed all double excitations greater than 0.199907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6322 % Double Excitation Contribution : 97.3678 % ||T1||/||T2|| : 0.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.047750 | | 4 1 | 2 2 | 6 | | 0.121423 | | 4 1 | 3 2 | 7 | | 0.096429 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.696585 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.696577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.032448 Printed all double excitations greater than 0.197350 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3272396973 8.9046451333 2 0.6456055016 17.5678193528 3 0.7308808182 19.8882787547 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.697841166198199 @@ 4 2 -7.379475361922077 @@ 4 3 -7.294200045385388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1205 % Double Excitation Contribution (+/-): 0.0022 % / 0.8773 % ||T1||/||T2|| : 10.6162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.992285 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.043525 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.046609 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.038955 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.021204 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.042591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5345 % Double Excitation Contribution (+/-): 0.0000 % / 98.4655 % ||T1||/||T2|| : 0.1248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.104334 | | 4 1 | 3 2 | 7 | | 0.066726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.701630 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.701602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.024775 Printed all double excitations greater than 0.198460 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0250808635477959 Iter. 1: Coupled cluster CCSD energy : -8.0325283720720382 Iter. 2: Coupled cluster CCSD energy : -8.0358025496015859 Iter. 3: Coupled cluster CCSD energy : -8.0358930608688457 Iter. 4: Coupled cluster CCSD energy : -8.0359226141430700 Iter. 5: Coupled cluster CCSD energy : -8.0359446340693363 Iter. 6: Coupled cluster CCSD energy : -8.0359518582558120 Iter. 7: Coupled cluster CCSD energy : -8.0359517059741421 Iter. 8: Coupled cluster CCSD energy : -8.0359521295417373 Iter. 9: Coupled cluster CCSD energy : -8.0359520174780066 Iter. 10: Coupled cluster CCSD energy : -8.0359519645567445 Iter. 11: Coupled cluster CCSD energy : -8.0359519545058529 Iter. 12: Coupled cluster CCSD energy : -8.0359519707401859 Iter. 13: Coupled cluster CCSD energy : -8.0359519775555377 CCSD energy converged to within 0.10D-07 is -8.035951977556 Final 2-norm of the CC vector function: 1.40427996D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831412079 Total RSTAR energy: -8.0250808635 Total CCSD energy: -8.0359519776 +--------------------------------------------+ ! 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: 1576 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 0.1213053384 3.3008861698 2 0.2244221381 6.1068370249 3 0.2400387939 6.5317878465 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.914646639160033 @@ 1 2 -7.811529839460732 @@ 1 3 -7.795913183640323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6693 % Double Excitation Contribution : 10.3307 % ||T1||/||T2|| : 2.9462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.886358 | | 1 1 | 2 2 | 24 | | 0.218728 | | 1 1 | 3 2 | 25 | | 0.226086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.120734 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.163112 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.139334 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.072851 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.143530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.189388 Printed all double excitations greater than 0.064283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1619 % Double Excitation Contribution : 8.8381 % ||T1||/||T2|| : 3.2116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.785151 | | 1 1 | 3 2 | 25 | | -0.531911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.086607 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.063789 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117285 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111911 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090806 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067385 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116744 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.060831 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190958 Printed all double excitations greater than 0.059458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0457 % Double Excitation Contribution : 8.9543 % ||T1||/||T2|| : 3.1887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.329507 | | 1 1 | 2 2 | 24 | | 0.473551 | | 1 1 | 3 2 | 25 | | 0.742487 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.116737 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.071161 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.097137 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.083715 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.080258 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102739 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.059998 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.123790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190836 Printed all double excitations greater than 0.059847 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1065802214 2.9001953525 2 0.2025862565 5.5126524626 3 0.2348470959 6.3905145575 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.929371756198319 @@ 1 2 -7.833365721007416 @@ 1 3 -7.801104881643084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6116 % Double Excitation Contribution (+/-): 0.0058 % / 1.3826 % ||T1||/||T2|| : 8.4276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876329 | | 1 1 | 2 2 | 24 | | 0.344911 | | 1 1 | 4 2 | 26 | | 0.231849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042017 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024801 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048901 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029134 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2954 % Double Excitation Contribution (+/-): 0.0018 % / 1.7029 % ||T1||/||T2|| : 7.5937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.240533 | | 1 1 | 2 2 | 24 | | 0.741928 | | 1 1 | 3 2 | 25 | | -0.531025 | | 1 1 | 4 2 | 26 | | 0.202059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.065797 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038177 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031246 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028376 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028825 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049399 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029597 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8219 % Double Excitation Contribution (+/-): 0.0026 % / 2.1755 % ||T1||/||T2|| : 6.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.366045 | | 1 1 | 2 2 | 24 | | 0.253642 | | 1 1 | 3 2 | 25 | | 0.701836 | | 1 1 | 4 2 | 26 | | 0.480432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048157 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.037370 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.054093 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037202 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054781 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052876 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.055298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.029517 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1579782335 4.2988064093 2 0.2445536736 6.6546439735 3 0.3223401632 8.7713220271 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.877973744027864 @@ 2 2 -7.791398303909514 @@ 2 3 -7.713611814355593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3090 % Double Excitation Contribution : 10.6910 % ||T1||/||T2|| : 2.8903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.809727 | | 2 1 | 2 2 | 13 | | 0.457979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.115261 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126401 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.119653 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067460 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135306 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071992 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072452 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081294 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.078967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189007 Printed all double excitations greater than 0.065394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2484 % Double Excitation Contribution : 9.7516 % ||T1||/||T2|| : 3.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.489252 | | 2 1 | 2 2 | 13 | | 0.790687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076912 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077643 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.110407 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118189 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.120453 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063249 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.189998 Printed all double excitations greater than 0.062455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1579 % Double Excitation Contribution : 9.8421 % ||T1||/||T2|| : 3.0266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.932413 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.115899 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.139688 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.130949 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090183 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189903 Printed all double excitations greater than 0.062744 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1468752457 3.9966787427 2 0.2406764751 6.5491400334 3 0.3002317468 8.1697214131 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.889076731818856 @@ 2 2 -7.795275502486485 @@ 2 3 -7.735720230796902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9304 % Double Excitation Contribution (+/-): 0.0051 % / 2.0645 % ||T1||/||T2|| : 6.8788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.794485 | | 2 1 | 2 2 | 13 | | 0.515871 | | 2 1 | 3 2 | 14 | | 0.257724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049510 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056018 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.050950 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030069 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061760 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030383 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032894 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033659 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.037852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6143 % Double Excitation Contribution (+/-): 0.0038 % / 2.3819 % ||T1||/||T2|| : 6.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.574214 | | 2 1 | 2 2 | 13 | | 0.757243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038864 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046015 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038124 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049638 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049100 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.054829 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049319 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197600 Printed all double excitations greater than 0.030892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8816 % Double Excitation Contribution (+/-): 0.0031 % / 2.1153 % ||T1||/||T2|| : 6.7974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.288574 | | 2 1 | 3 2 | 14 | | 0.928928 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031219 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.060582 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061881 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053545 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029110 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1579782335 4.2988064093 2 0.2445536736 6.6546439735 3 0.3223401632 8.7713220271 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.877973744027864 @@ 3 2 -7.791398303909513 @@ 3 3 -7.713611814355594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3090 % Double Excitation Contribution : 10.6910 % ||T1||/||T2|| : 2.8903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.809727 | | 3 1 | 2 2 | 13 | | 0.457979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.115261 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126401 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.119653 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067460 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135306 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071992 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072452 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081294 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.078967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189007 Printed all double excitations greater than 0.065394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2484 % Double Excitation Contribution : 9.7516 % ||T1||/||T2|| : 3.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.489252 | | 3 1 | 2 2 | 13 | | 0.790687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076912 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077643 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.110407 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118189 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.120453 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063249 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.189998 Printed all double excitations greater than 0.062455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1579 % Double Excitation Contribution : 9.8421 % ||T1||/||T2|| : 3.0266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.932413 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.115899 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.139688 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.130949 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090183 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189903 Printed all double excitations greater than 0.062744 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1468752457 3.9966787427 2 0.2406764751 6.5491400334 3 0.3002317468 8.1697214131 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.889076731818857 @@ 3 2 -7.795275502486486 @@ 3 3 -7.735720230796905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9304 % Double Excitation Contribution (+/-): 0.0051 % / 2.0645 % ||T1||/||T2|| : 6.8788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.794485 | | 3 1 | 2 2 | 13 | | 0.515871 | | 3 1 | 3 2 | 14 | | 0.257724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049510 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056018 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.050950 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030069 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061760 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030383 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032894 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033659 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.037852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6143 % Double Excitation Contribution (+/-): 0.0038 % / 2.3819 % ||T1||/||T2|| : 6.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.574214 | | 3 1 | 2 2 | 13 | | 0.757243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038864 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046015 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038124 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049638 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049100 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.054829 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049319 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197600 Printed all double excitations greater than 0.030892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8816 % Double Excitation Contribution (+/-): 0.0031 % / 2.1153 % ||T1||/||T2|| : 6.7974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.288574 | | 3 1 | 3 2 | 14 | | 0.928928 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031219 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.060582 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061881 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053545 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029110 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3181194427 8.6564703787 2 0.5521045833 15.0235299406 3 0.6687318602 18.1971195814 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.717832534903546 @@ 4 2 -7.483847394241538 @@ 4 3 -7.367220117352078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8719 % Double Excitation Contribution : 10.1281 % ||T1||/||T2|| : 2.9788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.945135 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.128109 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.141728 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135106 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076309 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.189602 Printed all double excitations greater than 0.063649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8063 % Double Excitation Contribution : 99.1937 % ||T1||/||T2|| : 0.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | -0.088506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448065 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.369041 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.313635 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.369041 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.245848 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227983 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.313635 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.017959 Printed all double excitations greater than 0.199192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0438 % Double Excitation Contribution : 97.9562 % ||T1||/||T2|| : 0.1444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.040510 | | 4 1 | 3 2 | 7 | | -0.136846 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.530997 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.534525 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.325233 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.325236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8942 Printed all single excitations greater than 0.028592 Printed all double excitations greater than 0.197946 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3179664769 8.6523079696 2 0.5458496682 14.8533250429 3 0.6492044614 17.6657520301 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.717985500626861 @@ 4 2 -7.490102309331385 @@ 4 3 -7.386747516151321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5061 % Double Excitation Contribution (+/-): 0.0029 % / 2.4910 % ||T1||/||T2|| : 6.2528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.065687 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.072905 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068666 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039452 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.079972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0056 % / 99.9944 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453784 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.373711 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.329277 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.373711 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.256005 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244924 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.329277 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4470 % Double Excitation Contribution (+/-): 0.0035 % / 99.5495 % ||T1||/||T2|| : 0.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.047540 | | 4 1 | 3 2 | 7 | | 0.045918 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.523798 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.377496 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.523798 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.377496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9155 Printed all single excitations greater than 0.013372 Printed all double excitations greater than 0.199552 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0359519775555377 Iter. 1: Coupled cluster CC3 energy : -8.0360135002455326 Iter. 2: Coupled cluster CC3 energy : -8.0360255331460575 Iter. 3: Coupled cluster CC3 energy : -8.0360323195732750 Iter. 4: Coupled cluster CC3 energy : -8.0360342563021199 Iter. 5: Coupled cluster CC3 energy : -8.0360341636355965 Iter. 6: Coupled cluster CC3 energy : -8.0360340110858210 Iter. 7: Coupled cluster CC3 energy : -8.0360340398157497 Iter. 8: Coupled cluster CC3 energy : -8.0360340617640187 Iter. 9: Coupled cluster CC3 energy : -8.0360340636341761 CC3 energy converged to within 0.10D-07 is -8.036034063634 Final 2-norm of the CC vector function: 1.91801979D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831412079 Total RSTAR energy: -8.0359519776 Total CC3 energy: -8.0360340636 +--------------------------------------------+ ! 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: 1576 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= 0.240039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1210387372 3.2936315814 2 0.2244228493 6.1068563791 3 0.2399304430 6.5288394691 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.914995326466510 @@ 1 2 -7.811611214285859 @@ 1 3 -7.796103620598342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5201 % Double Excitation Contribution : 10.4799 % ||T1||/||T2|| : 2.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.885233 | | 1 1 | 2 2 | 24 | | 0.219183 | | 1 1 | 3 2 | 25 | | 0.226583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.189230 Printed all double excitations greater than 0.064745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1060 % Double Excitation Contribution : 8.8940 % ||T1||/||T2|| : 3.2005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.784964 | | 1 1 | 3 2 | 25 | | -0.531612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087210 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.064308 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117837 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111994 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091226 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067621 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116994 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.061115 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190899 Printed all double excitations greater than 0.059646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9472 % Double Excitation Contribution : 9.0528 % ||T1||/||T2|| : 3.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.330800 | | 1 1 | 2 2 | 24 | | 0.472101 | | 1 1 | 3 2 | 25 | | 0.742150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.117568 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.071529 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.098056 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.084245 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.080459 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103494 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.060286 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.124261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.190732 Printed all double excitations greater than 0.060176 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= 0.239930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121039 3.293632 2 0.224423 6.106856 3 0.239930 6.528840 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 -7.796103617303192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5201 % Double Excitation Contribution : 10.4799 % ||T1||/||T2|| : 2.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.885233 | | 1 1 | 2 2 | 24 | | 0.219183 | | 1 1 | 3 2 | 25 | | 0.226583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.189230 Printed all double excitations greater than 0.064745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1060 % Double Excitation Contribution : 8.8940 % ||T1||/||T2|| : 3.2005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.784964 | | 1 1 | 3 2 | 25 | | -0.531612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087210 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.064308 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117837 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111994 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091226 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067621 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116994 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.061115 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190899 Printed all double excitations greater than 0.059646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9472 % Double Excitation Contribution : 9.0528 % ||T1||/||T2|| : 3.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.330800 | | 1 1 | 2 2 | 24 | | 0.472101 | | 1 1 | 3 2 | 25 | | 0.742150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.117568 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.071529 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.098056 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.084245 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.080459 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103494 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.060286 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.124261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.190732 Printed all double excitations greater than 0.060176 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= 0.224423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121040 3.293655 2 0.224423 6.106859 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.811611116745794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5201 % Double Excitation Contribution : 10.4799 % ||T1||/||T2|| : 2.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.885233 | | 1 1 | 2 2 | 24 | | 0.219182 | | 1 1 | 3 2 | 25 | | 0.226583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.189230 Printed all double excitations greater than 0.064745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1060 % Double Excitation Contribution : 8.8940 % ||T1||/||T2|| : 3.2005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.784964 | | 1 1 | 3 2 | 25 | | -0.531612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087210 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.064308 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117837 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111994 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091226 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067621 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116994 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.061115 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190899 Printed all double excitations greater than 0.059646 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121045 3.293807 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.914988890582260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5201 % Double Excitation Contribution : 10.4799 % ||T1||/||T2|| : 2.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.885233 | | 1 1 | 2 2 | 24 | | 0.219182 | | 1 1 | 3 2 | 25 | | 0.226583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.189230 Printed all double excitations greater than 0.064745 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.234847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1065328510 2.8989063382 2 0.2026031313 5.5131116474 3 0.2348131212 6.3895900584 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.929501212683128 @@ 1 2 -7.833430932352847 @@ 1 3 -7.801220942439439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5951 % Double Excitation Contribution (+/-): 0.0062 % / 1.3988 % ||T1||/||T2|| : 8.3772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876282 | | 1 1 | 2 2 | 24 | | 0.344777 | | 1 1 | 4 2 | 26 | | 0.231427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2787 % Double Excitation Contribution (+/-): 0.0019 % / 1.7194 % ||T1||/||T2|| : 7.5562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.239425 | | 1 1 | 2 2 | 24 | | 0.741801 | | 1 1 | 3 2 | 25 | | -0.531321 | | 1 1 | 4 2 | 26 | | 0.202577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.066216 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038467 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031454 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028471 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028899 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049463 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029822 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7987 % Double Excitation Contribution (+/-): 0.0027 % / 2.1986 % ||T1||/||T2|| : 6.6654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.366473 | | 1 1 | 2 2 | 24 | | 0.254303 | | 1 1 | 3 2 | 25 | | 0.702102 | | 1 1 | 4 2 | 26 | | 0.479312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048497 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.037882 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.054381 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037324 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.055134 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053131 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.055526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029674 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= 0.234813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106533 2.898906 2 0.202603 5.513112 3 0.234813 6.389590 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.801220942844709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5951 % Double Excitation Contribution (+/-): 0.0062 % / 1.3988 % ||T1||/||T2|| : 8.3772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876282 | | 1 1 | 2 2 | 24 | | 0.344777 | | 1 1 | 4 2 | 26 | | 0.231427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2787 % Double Excitation Contribution (+/-): 0.0019 % / 1.7194 % ||T1||/||T2|| : 7.5562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.239425 | | 1 1 | 2 2 | 24 | | 0.741801 | | 1 1 | 3 2 | 25 | | -0.531321 | | 1 1 | 4 2 | 26 | | 0.202577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.066216 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038467 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031454 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028471 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028899 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049463 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029822 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7987 % Double Excitation Contribution (+/-): 0.0027 % / 2.1986 % ||T1||/||T2|| : 6.6654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.366473 | | 1 1 | 2 2 | 24 | | 0.254303 | | 1 1 | 3 2 | 25 | | 0.702102 | | 1 1 | 4 2 | 26 | | 0.479312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048497 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.037882 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.054381 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037324 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.055134 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053131 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.055526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029674 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= 0.202603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106533 2.898898 2 0.202603 5.513100 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.833431358346134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5951 % Double Excitation Contribution (+/-): 0.0062 % / 1.3988 % ||T1||/||T2|| : 8.3772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876282 | | 1 1 | 2 2 | 24 | | 0.344777 | | 1 1 | 4 2 | 26 | | 0.231426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2787 % Double Excitation Contribution (+/-): 0.0019 % / 1.7194 % ||T1||/||T2|| : 7.5562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.239425 | | 1 1 | 2 2 | 24 | | 0.741801 | | 1 1 | 3 2 | 25 | | -0.531320 | | 1 1 | 4 2 | 26 | | 0.202577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.066216 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038467 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031454 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028471 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028899 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049463 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029822 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026240 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106532 2.898873 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.929502441894482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5951 % Double Excitation Contribution (+/-): 0.0062 % / 1.3988 % ||T1||/||T2|| : 8.3772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876282 | | 1 1 | 2 2 | 24 | | 0.344777 | | 1 1 | 4 2 | 26 | | 0.231426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023706 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.322340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1578470541 4.2952368353 2 0.2444621021 6.6521521849 3 0.3223159271 8.7706625297 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.878187009541331 @@ 2 2 -7.791571961537130 @@ 2 3 -7.713718136519909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2006 % Double Excitation Contribution : 10.7994 % ||T1||/||T2|| : 2.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.808660 | | 2 1 | 2 2 | 13 | | 0.458596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1557 % Double Excitation Contribution : 9.8443 % ||T1||/||T2|| : 3.0263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.490213 | | 2 1 | 2 2 | 13 | | 0.789471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189901 Printed all double excitations greater than 0.062751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0785 % Double Excitation Contribution : 9.9215 % ||T1||/||T2|| : 3.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.932056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062997 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= 0.322316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157847 4.295237 2 0.244462 6.652152 3 0.322316 8.770663 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.713718136072971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2006 % Double Excitation Contribution : 10.7994 % ||T1||/||T2|| : 2.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.808661 | | 2 1 | 2 2 | 13 | | 0.458596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1557 % Double Excitation Contribution : 9.8443 % ||T1||/||T2|| : 3.0263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.490213 | | 2 1 | 2 2 | 13 | | 0.789471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189901 Printed all double excitations greater than 0.062751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0785 % Double Excitation Contribution : 9.9215 % ||T1||/||T2|| : 3.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.932056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062997 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= 0.244462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157850 4.295323 2 0.244465 6.652218 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.791569527773339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2007 % Double Excitation Contribution : 10.7993 % ||T1||/||T2|| : 2.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.808671 | | 2 1 | 2 2 | 13 | | 0.458580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1557 % Double Excitation Contribution : 9.8443 % ||T1||/||T2|| : 3.0262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.490197 | | 2 1 | 2 2 | 13 | | 0.789480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077335 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077934 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111314 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118781 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121068 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063510 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189901 Printed all double excitations greater than 0.062751 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157854 4.295415 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.878180478332227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2007 % Double Excitation Contribution : 10.7993 % ||T1||/||T2|| : 2.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.808671 | | 2 1 | 2 2 | 13 | | 0.458580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065725 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.300232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1468074613 3.9948342351 2 0.2406291301 6.5478517119 3 0.3002056455 8.1690111621 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.889226602303852 @@ 2 2 -7.795404933512199 @@ 2 3 -7.735828418119916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9073 % Double Excitation Contribution (+/-): 0.0054 % / 2.0873 % ||T1||/||T2|| : 6.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.794047 | | 2 1 | 2 2 | 13 | | 0.516324 | | 2 1 | 3 2 | 14 | | 0.257535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5905 % Double Excitation Contribution (+/-): 0.0040 % / 2.4055 % ||T1||/||T2|| : 6.3641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.574731 | | 2 1 | 2 2 | 13 | | 0.756801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8588 % Double Excitation Contribution (+/-): 0.0033 % / 2.1378 % ||T1||/||T2|| : 6.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.287639 | | 2 1 | 3 2 | 14 | | 0.929099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029265 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= 0.300206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146807 3.994834 2 0.240629 6.547852 3 0.300206 8.169011 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.735828418490678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9073 % Double Excitation Contribution (+/-): 0.0054 % / 2.0873 % ||T1||/||T2|| : 6.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.794047 | | 2 1 | 2 2 | 13 | | 0.516324 | | 2 1 | 3 2 | 14 | | 0.257535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5905 % Double Excitation Contribution (+/-): 0.0040 % / 2.4055 % ||T1||/||T2|| : 6.3641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.574731 | | 2 1 | 2 2 | 13 | | 0.756801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8588 % Double Excitation Contribution (+/-): 0.0033 % / 2.1378 % ||T1||/||T2|| : 6.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.287639 | | 2 1 | 3 2 | 14 | | 0.929099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029265 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= 0.240629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146807 3.994823 2 0.240628 6.547834 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.795405592758739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9073 % Double Excitation Contribution (+/-): 0.0054 % / 2.0873 % ||T1||/||T2|| : 6.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.794051 | | 2 1 | 2 2 | 13 | | 0.516320 | | 2 1 | 3 2 | 14 | | 0.257534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5905 % Double Excitation Contribution (+/-): 0.0040 % / 2.4055 % ||T1||/||T2|| : 6.3641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.574727 | | 2 1 | 2 2 | 13 | | 0.756804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038311 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049782 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031045 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146806 3.994807 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.889227599934929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9073 % Double Excitation Contribution (+/-): 0.0054 % / 2.0873 % ||T1||/||T2|| : 6.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.794051 | | 2 1 | 2 2 | 13 | | 0.516320 | | 2 1 | 3 2 | 14 | | 0.257534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028932 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.322340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1578470541 4.2952368353 2 0.2444621021 6.6521521849 3 0.3223159271 8.7706625297 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.878187009541330 @@ 3 2 -7.791571961537128 @@ 3 3 -7.713718136519910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2006 % Double Excitation Contribution : 10.7994 % ||T1||/||T2|| : 2.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.808660 | | 3 1 | 2 2 | 13 | | 0.458596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1557 % Double Excitation Contribution : 9.8443 % ||T1||/||T2|| : 3.0263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.490213 | | 3 1 | 2 2 | 13 | | 0.789471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189901 Printed all double excitations greater than 0.062751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0785 % Double Excitation Contribution : 9.9215 % ||T1||/||T2|| : 3.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.932056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062997 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= 0.322316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157847 4.295237 2 0.244462 6.652152 3 0.322316 8.770663 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.713718136072971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2006 % Double Excitation Contribution : 10.7994 % ||T1||/||T2|| : 2.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.808661 | | 3 1 | 2 2 | 13 | | 0.458596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1557 % Double Excitation Contribution : 9.8443 % ||T1||/||T2|| : 3.0263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.490213 | | 3 1 | 2 2 | 13 | | 0.789471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189901 Printed all double excitations greater than 0.062751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0785 % Double Excitation Contribution : 9.9215 % ||T1||/||T2|| : 3.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.932056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.189819 Printed all double excitations greater than 0.062997 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= 0.244462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157850 4.295323 2 0.244465 6.652218 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.791569527773337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2007 % Double Excitation Contribution : 10.7993 % ||T1||/||T2|| : 2.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.808671 | | 3 1 | 2 2 | 13 | | 0.458580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1557 % Double Excitation Contribution : 9.8443 % ||T1||/||T2|| : 3.0262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.490197 | | 3 1 | 2 2 | 13 | | 0.789480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077335 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077934 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111314 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118781 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121068 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063510 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189901 Printed all double excitations greater than 0.062751 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157854 4.295415 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.878180478332226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2007 % Double Excitation Contribution : 10.7993 % ||T1||/||T2|| : 2.8740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.808671 | | 3 1 | 2 2 | 13 | | 0.458580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065725 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.300232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1468074613 3.9948342351 2 0.2406291301 6.5478517119 3 0.3002056455 8.1690111621 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.889226602303851 @@ 3 2 -7.795404933512198 @@ 3 3 -7.735828418119916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9073 % Double Excitation Contribution (+/-): 0.0054 % / 2.0873 % ||T1||/||T2|| : 6.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.794047 | | 3 1 | 2 2 | 13 | | 0.516324 | | 3 1 | 3 2 | 14 | | 0.257535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5905 % Double Excitation Contribution (+/-): 0.0040 % / 2.4055 % ||T1||/||T2|| : 6.3641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.574731 | | 3 1 | 2 2 | 13 | | 0.756801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8588 % Double Excitation Contribution (+/-): 0.0033 % / 2.1378 % ||T1||/||T2|| : 6.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.287639 | | 3 1 | 3 2 | 14 | | 0.929099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029265 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= 0.300206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146807 3.994834 2 0.240629 6.547852 3 0.300206 8.169011 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.735828418490678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9073 % Double Excitation Contribution (+/-): 0.0054 % / 2.0873 % ||T1||/||T2|| : 6.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.794047 | | 3 1 | 2 2 | 13 | | 0.516324 | | 3 1 | 3 2 | 14 | | 0.257535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5905 % Double Excitation Contribution (+/-): 0.0040 % / 2.4055 % ||T1||/||T2|| : 6.3641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.574731 | | 3 1 | 2 2 | 13 | | 0.756801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8588 % Double Excitation Contribution (+/-): 0.0033 % / 2.1378 % ||T1||/||T2|| : 6.7604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.287639 | | 3 1 | 3 2 | 14 | | 0.929099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029265 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= 0.240629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146807 3.994823 2 0.240628 6.547834 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.795405592758738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9073 % Double Excitation Contribution (+/-): 0.0054 % / 2.0873 % ||T1||/||T2|| : 6.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.794051 | | 3 1 | 2 2 | 13 | | 0.516320 | | 3 1 | 3 2 | 14 | | 0.257534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5905 % Double Excitation Contribution (+/-): 0.0040 % / 2.4055 % ||T1||/||T2|| : 6.3641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.574727 | | 3 1 | 2 2 | 13 | | 0.756804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038311 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049782 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031045 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146806 3.994807 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.889227599934929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9073 % Double Excitation Contribution (+/-): 0.0054 % / 2.0873 % ||T1||/||T2|| : 6.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.794051 | | 3 1 | 2 2 | 13 | | 0.516320 | | 3 1 | 3 2 | 14 | | 0.257534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028932 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.668732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3180702978 8.6551330806 2 0.5496637485 14.9571114478 3 0.6663773521 18.1330501580 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.717963765784948 @@ 4 2 -7.486370315093803 @@ 4 3 -7.369656711490809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7811 % Double Excitation Contribution : 10.2189 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.944650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129122 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142466 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135734 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076637 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7853 % Double Excitation Contribution : 99.2147 % ||T1||/||T2|| : 0.0890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | -0.087270 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448499 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370419 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.311910 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370419 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.247346 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227673 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.311910 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9179 Printed all single excitations greater than 0.017723 Printed all double excitations greater than 0.199213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9496 % Double Excitation Contribution : 98.0504 % ||T1||/||T2|| : 0.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.039799 | | 4 1 | 3 2 | 7 | | -0.133596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.531428 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.537474 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.323835 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.323839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8947 Printed all single excitations greater than 0.027926 Printed all double excitations greater than 0.198041 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= 0.666377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318070 8.655135 2 0.549665 14.957152 3 0.666379 18.133090 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.369655257927426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7811 % Double Excitation Contribution : 10.2189 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.944650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129122 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142466 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135734 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076637 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7853 % Double Excitation Contribution : 99.2147 % ||T1||/||T2|| : 0.0890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | -0.087270 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448499 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370419 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.311910 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370419 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.247346 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227673 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.311910 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9179 Printed all single excitations greater than 0.017723 Printed all double excitations greater than 0.199213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9496 % Double Excitation Contribution : 98.0504 % ||T1||/||T2|| : 0.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.039799 | | 4 1 | 3 2 | 7 | | -0.133596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.531428 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.537474 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.323835 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.323839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8947 Printed all single excitations greater than 0.027926 Printed all double excitations greater than 0.198041 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= 0.549665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318073 8.655217 2 0.549738 14.959119 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.486296521286662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7811 % Double Excitation Contribution : 10.2189 % ||T1||/||T2|| : 2.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.944650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129124 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142467 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135735 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076637 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.189506 Printed all double excitations greater than 0.063934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7858 % Double Excitation Contribution : 99.2142 % ||T1||/||T2|| : 0.0890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 7 | | -0.087299 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448491 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370399 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.311936 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370398 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.247336 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227678 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.311936 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9179 Printed all single excitations greater than 0.017729 Printed all double excitations greater than 0.199213 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318079 8.655369 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.717955081353477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7870 % Double Excitation Contribution : 10.2130 % ||T1||/||T2|| : 2.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.944682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129053 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142410 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135699 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076614 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.189512 Printed all double excitations greater than 0.063916 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.649204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3179438612 8.6516925653 2 0.5433239193 14.7845959187 3 0.6468277740 17.6010790747 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.718090202398131 @@ 4 2 -7.492710144328039 @@ 4 3 -7.389206289682885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4806 % Double Excitation Contribution (+/-): 0.0031 % / 2.5163 % ||T1||/||T2|| : 6.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0055 % / 99.9945 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453958 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375111 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.327359 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375111 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.257937 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244666 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.327359 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4345 % Double Excitation Contribution (+/-): 0.0035 % / 99.5620 % ||T1||/||T2|| : 0.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.047204 | | 4 1 | 3 2 | 7 | | 0.044970 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.526239 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.373298 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.526239 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.373298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.013183 Printed all double excitations greater than 0.199565 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= 0.646828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317944 8.651691 2 0.543325 14.784639 3 0.646829 17.601119 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.389204809272704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4806 % Double Excitation Contribution (+/-): 0.0031 % / 2.5163 % ||T1||/||T2|| : 6.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0055 % / 99.9945 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453958 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375111 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.327359 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375111 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.257937 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244666 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.327359 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4345 % Double Excitation Contribution (+/-): 0.0035 % / 99.5620 % ||T1||/||T2|| : 0.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.047204 | | 4 1 | 3 2 | 7 | | 0.044970 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.526239 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.373298 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.526239 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.373298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.013183 Printed all double excitations greater than 0.199565 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= 0.543325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317942 8.651638 2 0.543392 14.786452 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.492641921495196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4806 % Double Excitation Contribution (+/-): 0.0031 % / 2.5163 % ||T1||/||T2|| : 6.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0055 % / 99.9945 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453942 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375092 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.327381 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375092 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.257933 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244678 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.327381 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317938 8.651533 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.718096057653650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4806 % Double Excitation Contribution (+/-): 0.0031 % / 2.5163 % ||T1||/||T2|| : 6.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031745 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9831412079 Total MP2 energy: -8.0248967193 Total CC2 energy: -8.0250808635 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1303743 | 3.54766 | 28613.848 | 95.42 | | ^1A1 | 2 | 0.2324555 | 6.32544 | 51018.079 | 96.33 | | ^1A1 | 3 | 0.2462476 | 6.70074 | 54045.101 | 95.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1096573 | 2.98393 | 24066.997 | 99.47 | | ^3A1 | 2 | 0.2055691 | 5.59382 | 45117.199 | 99.27 | | ^3A1 | 3 | 0.2398038 | 6.52539 | 52630.854 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1668496 | 4.54021 | 36619.259 | 94.82 | | ^1B1 | 2 | 0.2515802 | 6.84585 | 55215.479 | 95.20 | | ^1B1 | 3 | 0.3315403 | 9.02167 | 72764.674 | 95.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1535323 | 4.17783 | 33696.442 | 99.32 | | ^3B1 | 2 | 0.2467888 | 6.71546 | 54163.877 | 98.94 | | ^3B1 | 3 | 0.3063331 | 8.33575 | 67232.337 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1668496 | 4.54021 | 36619.259 | 94.82 | | ^1B2 | 2 | 0.2515802 | 6.84585 | 55215.479 | 95.20 | | ^1B2 | 3 | 0.3315403 | 9.02167 | 72764.674 | 95.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1535323 | 4.17783 | 33696.442 | 99.32 | | ^3B2 | 2 | 0.2467888 | 6.71546 | 54163.877 | 98.94 | | ^3B2 | 3 | 0.3063331 | 8.33575 | 67232.337 | 99.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3261192 | 8.87415 | 71574.886 | 95.01 | | ^1A2 | 2 | 0.6459295 | 17.57664 | 141765.132 | 0.09 | | ^1A2 | 3 | 0.7306064 | 19.88081 | 160349.579 | 2.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3272397 | 8.90465 | 71820.811 | 99.12 | | ^3A2 | 2 | 0.6456055 | 17.56782 | 141694.028 | 0.00 | | ^3A2 | 3 | 0.7308808 | 19.88828 | 160409.797 | 1.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8947065776 2 ^1A1 -7.7926253880 3 ^1A1 -7.7788332640 1 ^3A1 -7.9154235545 2 ^3A1 -7.8195117776 3 ^3A1 -7.7852770443 1 ^1B1 -7.8582312403 2 ^1B1 -7.7735006286 3 ^1B1 -7.6935406116 1 ^3B1 -7.8715485776 2 ^3B1 -7.7782920808 3 ^3B1 -7.7187477951 1 ^1B2 -7.8582312403 2 ^1B2 -7.7735006286 3 ^1B2 -7.6935406116 1 ^3B2 -7.8715485776 2 ^3B2 -7.7782920808 3 ^3B2 -7.7187477951 1 ^1A2 -7.6989616861 2 ^1A2 -7.3791513911 3 ^1A2 -7.2944744170 1 ^3A2 -7.6978411662 2 ^3A2 -7.3794753619 3 ^3A2 -7.2942000454 Total SCF energy: -7.9831412079 Total RSTAR energy: -8.0250808635 Total CCSD energy: -8.0359519776 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1213053 | 3.30089 | 26623.444 | 89.67 | | ^1A1 | 2 | 0.2244221 | 6.10684 | 49254.966 | 91.16 | | ^1A1 | 3 | 0.2400388 | 6.53179 | 52682.425 | 91.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1065802 | 2.90020 | 23391.655 | 98.61 | | ^3A1 | 2 | 0.2025863 | 5.51265 | 44462.544 | 98.30 | | ^3A1 | 3 | 0.2348471 | 6.39051 | 51542.979 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1579782 | 4.29881 | 34672.214 | 89.31 | | ^1B1 | 2 | 0.2445537 | 6.65464 | 53673.327 | 90.25 | | ^1B1 | 3 | 0.3223402 | 8.77132 | 70745.488 | 90.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1468752 | 3.99668 | 32235.390 | 97.93 | | ^3B1 | 2 | 0.2406765 | 6.54914 | 52822.380 | 97.61 | | ^3B1 | 3 | 0.3002317 | 8.16972 | 65893.251 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1579782 | 4.29881 | 34672.214 | 89.31 | | ^1B2 | 2 | 0.2445537 | 6.65464 | 53673.327 | 90.25 | | ^1B2 | 3 | 0.3223402 | 8.77132 | 70745.488 | 90.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1468752 | 3.99668 | 32235.390 | 97.93 | | ^3B2 | 2 | 0.2406765 | 6.54914 | 52822.380 | 97.61 | | ^3B2 | 3 | 0.3002317 | 8.16972 | 65893.251 | 97.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3181194 | 8.65647 | 69819.147 | 89.87 | | ^1A2 | 2 | 0.5521046 | 15.02353 | 121172.949 | 0.81 | | ^1A2 | 3 | 0.6687319 | 18.19712 | 146769.677 | 2.04 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3179665 | 8.65231 | 69785.575 | 97.51 | | ^3A2 | 2 | 0.5458497 | 14.85333 | 119800.154 | 0.00 | | ^3A2 | 3 | 0.6492045 | 17.66575 | 142483.909 | 0.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9146466392 2 ^1A1 -7.8115298395 3 ^1A1 -7.7959131836 1 ^3A1 -7.9293717562 2 ^3A1 -7.8333657210 3 ^3A1 -7.8011048816 1 ^1B1 -7.8779737440 2 ^1B1 -7.7913983039 3 ^1B1 -7.7136118144 1 ^3B1 -7.8890767318 2 ^3B1 -7.7952755025 3 ^3B1 -7.7357202308 1 ^1B2 -7.8779737440 2 ^1B2 -7.7913983039 3 ^1B2 -7.7136118144 1 ^3B2 -7.8890767318 2 ^3B2 -7.7952755025 3 ^3B2 -7.7357202308 1 ^1A2 -7.7178325349 2 ^1A2 -7.4838473942 3 ^1A2 -7.3672201174 1 ^3A2 -7.7179855006 2 ^3A2 -7.4901023093 3 ^3A2 -7.3867475162 Total SCF energy: -7.9831412079 Total RSTAR energy: -8.0359519776 Total CC3 energy: -8.0360340636 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1210452 | 3.29381 | 26566.344 | 89.52 | | ^1A1 | 2 | 0.2244229 | 6.10686 | 49255.143 | 91.11 | | ^1A1 | 3 | 0.2399304 | 6.52884 | 52658.646 | 90.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1065316 | 2.89887 | 23380.988 | 98.60 | | ^3A1 | 2 | 0.2026027 | 5.51310 | 44466.154 | 98.28 | | ^3A1 | 3 | 0.2348131 | 6.38959 | 51535.523 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1578536 | 4.29541 | 34644.857 | 89.20 | | ^1B1 | 2 | 0.2444645 | 6.65222 | 53653.763 | 90.16 | | ^1B1 | 3 | 0.3223159 | 8.77066 | 70740.169 | 90.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1468065 | 3.99481 | 32220.294 | 97.91 | | ^3B1 | 2 | 0.2406285 | 6.54783 | 52811.844 | 97.59 | | ^3B1 | 3 | 0.3002056 | 8.16901 | 65887.523 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1578536 | 4.29541 | 34644.857 | 89.20 | | ^1B2 | 2 | 0.2444645 | 6.65222 | 53653.763 | 90.16 | | ^1B2 | 3 | 0.3223159 | 8.77066 | 70740.169 | 90.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1468065 | 3.99481 | 32220.294 | 97.91 | | ^3B2 | 2 | 0.2406285 | 6.54783 | 52811.844 | 97.59 | | ^3B2 | 3 | 0.3002056 | 8.16901 | 65887.523 | 97.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3180790 | 8.65537 | 69810.267 | 89.79 | | ^1A2 | 2 | 0.5497375 | 14.95912 | 120653.443 | 0.79 | | ^1A2 | 3 | 0.6663788 | 18.13309 | 146253.241 | 1.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3179380 | 8.65153 | 69779.326 | 97.48 | | ^3A2 | 2 | 0.5433921 | 14.78645 | 119260.789 | 0.00 | | ^3A2 | 3 | 0.6468293 | 17.60112 | 141962.611 | 0.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9149888906 2 ^1A1 -7.8116111167 3 ^1A1 -7.7961036173 1 ^3A1 -7.9295024419 2 ^3A1 -7.8334313583 3 ^3A1 -7.8012209428 1 ^1B1 -7.8781804783 2 ^1B1 -7.7915695278 3 ^1B1 -7.7137181361 1 ^3B1 -7.8892275999 2 ^3B1 -7.7954055928 3 ^3B1 -7.7358284185 1 ^1B2 -7.8781804783 2 ^1B2 -7.7915695278 3 ^1B2 -7.7137181361 1 ^3B2 -7.8892275999 2 ^3B2 -7.7954055928 3 ^3B2 -7.7358284185 1 ^1A2 -7.7179550814 2 ^1A2 -7.4862965213 3 ^1A2 -7.3696552579 1 ^3A2 -7.7180960577 2 ^3A2 -7.4926419215 3 ^3A2 -7.3892048093 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 604.979 101.020 Date and time (Linux) : Wed Oct 9 17:26:04 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 6 seconds Total wall time used in DALTON: 1 minute 41 seconds Date and time (Linux) : Wed Oct 9 17:26:04 2019 Host name : nazare066.cluster