************************************************************************ *************** 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 17:26:08 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *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 0.33 seconds Total CPU time used in HERMIT: 0.35 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 17:26:08 2019 Host name : nazare086.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 -Implicit frozen core calculation -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 0.11 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 : 0.203 0.025 .-----------------------------------. | --- 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 17:26:08 2019 Host name : nazare086.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 : 0.27 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:26:08 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4641 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0105309949163672 Iter. 1: Coupled cluster CC2 energy : -8.0105266857452850 Iter. 2: Coupled cluster CC2 energy : -8.0106646633851160 Iter. 3: Coupled cluster CC2 energy : -8.0106749292670152 Iter. 4: Coupled cluster CC2 energy : -8.0106724955389996 Iter. 5: Coupled cluster CC2 energy : -8.0106734510710798 Iter. 6: Coupled cluster CC2 energy : -8.0106735796138686 Iter. 7: Coupled cluster CC2 energy : -8.0106735471244246 Iter. 8: Coupled cluster CC2 energy : -8.0106735466715335 CC2 energy converged to within 0.10D-07 is -8.010673546672 Final 2-norm of the CC vector function: 2.23659555D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831412079 Total MP2 energy: -8.0105309949 Total CC2 energy: -8.0106735467 +--------------------------------------------+ ! 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: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1314107295 3.5758678511 2 0.2325264925 6.3273677252 3 0.2467550993 6.7145478132 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.879262817123068 @@ 1 2 -7.778147054216450 @@ 1 3 -7.763918447356624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4247 % Double Excitation Contribution : 4.5753 % ||T1||/||T2|| : 4.5669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.921175 | | 1 1 | 2 1 | 2 | | 0.209135 | | 1 1 | 3 1 | 3 | | 0.226727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.103665 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120129 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.080192 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.077497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3332 % Double Excitation Contribution : 3.6668 % ||T1||/||T2|| : 5.1256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.819168 | | 1 1 | 3 1 | 3 | | -0.531720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.057759 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.086446 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.088971 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.049219 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.060077 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.043223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196299 Printed all double excitations greater than 0.038298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5190 % Double Excitation Contribution : 4.4810 % ||T1||/||T2|| : 4.6170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.314520 | | 1 1 | 2 1 | 2 | | 0.475598 | | 1 1 | 3 1 | 3 | | 0.777867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.108407 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.056672 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.074939 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051380 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.044012 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068010 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.071371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042337 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1104637056 3.0058703353 2 0.2056198455 5.5952006171 3 0.2400503626 6.5321026478 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.900209841034941 @@ 1 2 -7.805053701170063 @@ 1 3 -7.770623184023466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4785 % Double Excitation Contribution (+/-): 0.0000 % / 0.5215 % ||T1||/||T2|| : 13.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.868301 | | 1 1 | 2 1 | 2 | | 0.364309 | | 1 1 | 4 1 | 4 | | 0.256258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029915 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.016797 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032080 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.016330 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.038093 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.014600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2765 % Double Excitation Contribution (+/-): 0.0000 % / 0.7235 % ||T1||/||T2|| : 11.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.304866 | | 1 1 | 2 1 | 2 | | 0.730138 | | 1 1 | 3 1 | 3 | | -0.522471 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050772 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.025580 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024267 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.030024 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.021106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0978 % Double Excitation Contribution (+/-): 0.0000 % / 0.9022 % ||T1||/||T2|| : 10.4806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.363937 | | 1 1 | 3 1 | 3 | | 0.684927 | | 1 1 | 4 1 | 4 | | 0.527512 | | 1 1 | 8 1 | 8 | | 0.209210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041618 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.023527 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.037415 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.020102 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.037410 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.031891 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.028669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018997 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1675535118 4.5593629843 2 0.2521661396 6.8617897098 3 0.3318088402 9.0289778346 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.843120034908219 @@ 2 2 -7.758507407056261 @@ 2 3 -7.678864706483959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8260 % Double Excitation Contribution : 5.1740 % ||T1||/||T2|| : 4.2811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.849617 | | 2 1 | 2 1 | 2 | | 0.450031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.099276 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098830 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082859 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077320 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.056660 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.046870 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.055919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194757 Printed all double excitations greater than 0.045493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2023 % Double Excitation Contribution : 4.7977 % ||T1||/||T2|| : 4.4546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.470707 | | 2 1 | 2 1 | 2 | | 0.833199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050795 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.063083 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.089827 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.091462 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.081854 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.079921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195143 Printed all double excitations greater than 0.043807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8589 % Double Excitation Contribution : 4.1411 % ||T1||/||T2|| : 4.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.965471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042070 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.042219 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.074289 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086949 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.075716 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.054884 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.082780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040699 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1540525076 4.1919819722 2 0.2471245052 6.7245998574 3 0.3066637763 8.3447458411 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856621039094186 @@ 2 2 -7.763549041519187 @@ 2 3 -7.704009770338004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3283 % Double Excitation Contribution (+/-): 0.0000 % / 0.6717 % ||T1||/||T2|| : 12.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.802105 | | 2 1 | 2 1 | 2 | | 0.510007 | | 2 1 | 3 1 | 3 | | 0.273127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032615 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037136 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028207 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.016585 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033520 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016451 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9476 % Double Excitation Contribution (+/-): 0.0000 % / 1.0524 % ||T1||/||T2|| : 9.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.574330 | | 2 1 | 2 1 | 2 | | 0.760349 | | 2 1 | 3 1 | 3 | | 0.218983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034098 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039005 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026522 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028767 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.035235 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037736 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.027436 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2029 % Double Excitation Contribution (+/-): 0.0000 % / 0.7971 % ||T1||/||T2|| : 11.1562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.328988 | | 2 1 | 3 1 | 3 | | 0.921805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.018764 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022161 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020209 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018488 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.038998 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.038353 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029638 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.033511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017856 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1675535118 4.5593629843 2 0.2521661396 6.8617897098 3 0.3318088402 9.0289778346 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.843120034908219 @@ 3 2 -7.758507407056263 @@ 3 3 -7.678864706483957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8260 % Double Excitation Contribution : 5.1740 % ||T1||/||T2|| : 4.2811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.849617 | | 3 1 | 2 1 | 2 | | 0.450031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.099276 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098830 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082859 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.077320 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.056660 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.046870 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.055919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194757 Printed all double excitations greater than 0.045493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2023 % Double Excitation Contribution : 4.7977 % ||T1||/||T2|| : 4.4546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.470707 | | 3 1 | 2 1 | 2 | | 0.833199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050795 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.063083 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.089827 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.091462 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.081854 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.079921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195143 Printed all double excitations greater than 0.043807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8589 % Double Excitation Contribution : 4.1411 % ||T1||/||T2|| : 4.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.965471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042070 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.042219 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.074289 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086949 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.075716 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.054884 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.082780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040699 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1540525076 4.1919819722 2 0.2471245052 6.7245998574 3 0.3066637763 8.3447458411 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856621039094184 @@ 3 2 -7.763549041519189 @@ 3 3 -7.704009770338004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3283 % Double Excitation Contribution (+/-): 0.0000 % / 0.6717 % ||T1||/||T2|| : 12.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.802105 | | 3 1 | 2 1 | 2 | | 0.510007 | | 3 1 | 3 1 | 3 | | 0.273127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032615 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.037136 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028207 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.016585 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.033520 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016451 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9476 % Double Excitation Contribution (+/-): 0.0000 % / 1.0524 % ||T1||/||T2|| : 9.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.574330 | | 3 1 | 2 1 | 2 | | 0.760349 | | 3 1 | 3 1 | 3 | | 0.218983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034098 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039005 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026522 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028767 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.035235 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.037736 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.027436 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2029 % Double Excitation Contribution (+/-): 0.0000 % / 0.7971 % ||T1||/||T2|| : 11.1562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.328988 | | 3 1 | 3 1 | 3 | | 0.921805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.018764 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022161 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020209 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018488 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.038998 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.038353 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029638 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.033511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3263735916 8.8810771959 2 0.6459296092 17.5766387681 3 0.7306230674 19.8812649989 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.684299955111304 @@ 4 2 -7.364743937486115 @@ 4 3 -7.280050479299045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0179 % Double Excitation Contribution : 4.9821 % ||T1||/||T2|| : 4.3671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.972107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.101853 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.102650 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.095449 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.084321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.194954 Printed all double excitations greater than 0.044641 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 : 0.0929 % Double Excitation Contribution : 99.9071 % ||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 1 | 1 | | 0.030329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.006096 Printed all double excitations greater than 0.199907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5567 % Double Excitation Contribution : 97.4433 % ||T1||/||T2|| : 0.1620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.047543 | | 4 1 | 2 1 | 2 | | 0.119091 | | 4 1 | 3 1 | 3 | | 0.095518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.696871 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.696880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.031979 Printed all double excitations greater than 0.197427 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.215 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3274934418 8.9115498702 2 0.6456055016 17.5678193528 3 0.7308844009 19.8883762449 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.683180104904221 @@ 4 2 -7.365068045045815 @@ 4 3 -7.279789145811821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1249 % Double Excitation Contribution (+/-): 0.0000 % / 0.8751 % ||T1||/||T2|| : 10.6429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.992323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.043562 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.046668 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.038931 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.021254 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.042600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018709 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 1 1 | 1 1 | (-) 1 | 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 : 19.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4824 % Double Excitation Contribution (+/-): 0.0000 % / 98.5176 % ||T1||/||T2|| : 0.1227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.102298 | | 4 1 | 3 1 | 3 | | 0.065975 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.701842 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.701766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.024350 Printed all double excitations greater than 0.198512 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0106735466715335 Iter. 1: Coupled cluster CCSD energy : -8.0161672710083600 Iter. 2: Coupled cluster CCSD energy : -8.0190448643452434 Iter. 3: Coupled cluster CCSD energy : -8.0191683140626786 Iter. 4: Coupled cluster CCSD energy : -8.0192454763832686 Iter. 5: Coupled cluster CCSD energy : -8.0192509152125755 Iter. 6: Coupled cluster CCSD energy : -8.0192505857146372 Iter. 7: Coupled cluster CCSD energy : -8.0192518106623680 Iter. 8: Coupled cluster CCSD energy : -8.0192529117595743 Iter. 9: Coupled cluster CCSD energy : -8.0192527647445324 Iter. 10: Coupled cluster CCSD energy : -8.0192527110638672 Iter. 11: Coupled cluster CCSD energy : -8.0192527045827440 CCSD energy converged to within 0.10D-07 is -8.019252704583 Final 2-norm of the CC vector function: 8.55154225D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831412079 Total RSTAR energy: -8.0106735467 Total CCSD energy: -8.0192527046 +--------------------------------------------+ ! 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: 417 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 0.1222248627 3.3259076978 2 0.2243179460 6.1040018126 3 0.2404381648 6.5426552802 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.897027841926151 @@ 1 2 -7.794934758625207 @@ 1 3 -7.778814539816612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5380 % Double Excitation Contribution : 10.4620 % ||T1||/||T2|| : 2.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887377 | | 1 1 | 2 1 | 2 | | 0.216042 | | 1 1 | 3 1 | 3 | | 0.222214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.122149 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164837 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.140400 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.073734 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.144650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.189249 Printed all double excitations greater than 0.064690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0827 % Double Excitation Contribution : 8.9173 % ||T1||/||T2|| : 3.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.783486 | | 1 1 | 3 1 | 3 | | -0.533913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087210 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.064646 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117849 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.112681 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090840 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.067701 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.116925 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.061349 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9543 % Double Excitation Contribution : 9.0457 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.325476 | | 1 1 | 2 1 | 2 | | 0.476184 | | 1 1 | 3 1 | 3 | | 0.741783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117355 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.072393 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.097997 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.085209 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.081183 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103013 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060576 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.124406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060152 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1075855549 2.9275518700 2 0.2025178720 5.5107916246 3 0.2350552523 6.3961787817 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911667149675111 @@ 1 2 -7.816734832575517 @@ 1 3 -7.784197452254134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6144 % Double Excitation Contribution (+/-): 0.0000 % / 1.3856 % ||T1||/||T2|| : 8.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877126 | | 1 1 | 2 1 | 2 | | 0.343895 | | 1 1 | 4 1 | 4 | | 0.233573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042609 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024855 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049011 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029568 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.066665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2763 % Double Excitation Contribution (+/-): 0.0000 % / 1.7237 % ||T1||/||T2|| : 7.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241120 | | 1 1 | 2 1 | 2 | | 0.742764 | | 1 1 | 3 1 | 3 | | -0.530991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066458 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038513 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031204 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.028570 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029183 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.049633 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.029759 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.039555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8077 % Double Excitation Contribution (+/-): 0.0000 % / 2.1923 % ||T1||/||T2|| : 6.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.363681 | | 1 1 | 2 1 | 2 | | 0.254356 | | 1 1 | 3 1 | 3 | | 0.699886 | | 1 1 | 4 1 | 4 | | 0.483999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048347 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.037772 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.054476 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037169 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.055177 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053034 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.055434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029613 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1585632990 4.3147268512 2 0.2449931799 6.6666035464 3 0.3224843147 8.7752445893 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.860689405563377 @@ 2 2 -7.774259524708141 @@ 2 3 -7.696768389871083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2033 % Double Excitation Contribution : 10.7967 % ||T1||/||T2|| : 2.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.812486 | | 2 1 | 2 1 | 2 | | 0.452604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1353 % Double Excitation Contribution : 9.8647 % ||T1||/||T2|| : 3.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.483647 | | 2 1 | 2 1 | 2 | | 0.794012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.189879 Printed all double excitations greater than 0.062816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0734 % Double Excitation Contribution : 9.9266 % ||T1||/||T2|| : 3.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.931716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189814 Printed all double excitations greater than 0.063013 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1474928113 4.0134835556 2 0.2409916908 6.5577174888 3 0.3004562048 8.1758292271 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.871759893316598 @@ 2 2 -7.778261013817992 @@ 2 3 -7.718796499781227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.797328 | | 2 1 | 2 1 | 2 | | 0.511585 | | 2 1 | 3 1 | 3 | | 0.258785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6002 % Double Excitation Contribution (+/-): 0.0000 % / 2.3998 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.569896 | | 2 1 | 2 1 | 2 | | 0.759941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8568 % Double Excitation Contribution (+/-): 0.0000 % / 2.1432 % ||T1||/||T2|| : 6.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.292286 | | 2 1 | 3 1 | 3 | | 0.927743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029279 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1585632990 4.3147268512 2 0.2449931799 6.6666035464 3 0.3224843147 8.7752445893 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.860689405563377 @@ 3 2 -7.774259524708143 @@ 3 3 -7.696768389871082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2033 % Double Excitation Contribution : 10.7967 % ||T1||/||T2|| : 2.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.812486 | | 3 1 | 2 1 | 2 | | 0.452604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1353 % Double Excitation Contribution : 9.8647 % ||T1||/||T2|| : 3.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.483647 | | 3 1 | 2 1 | 2 | | 0.794012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.189879 Printed all double excitations greater than 0.062816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0734 % Double Excitation Contribution : 9.9266 % ||T1||/||T2|| : 3.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.931716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189814 Printed all double excitations greater than 0.063013 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1474928113 4.0134835556 2 0.2409916908 6.5577174888 3 0.3004562048 8.1758292271 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.871759893316598 @@ 3 2 -7.778261013817994 @@ 3 3 -7.718796499781226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.797328 | | 3 1 | 2 1 | 2 | | 0.511585 | | 3 1 | 3 1 | 3 | | 0.258785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6002 % Double Excitation Contribution (+/-): 0.0000 % / 2.3998 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.569896 | | 3 1 | 2 1 | 2 | | 0.759941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8568 % Double Excitation Contribution (+/-): 0.0000 % / 2.1432 % ||T1||/||T2|| : 6.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.292286 | | 3 1 | 3 1 | 3 | | 0.927743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029279 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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 0.3182241908 8.6593207213 2 0.5511405577 14.9972974692 3 0.6677286969 18.1698221204 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.701028513762982 @@ 4 2 -7.468112146885986 @@ 4 3 -7.351524007643667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7863 % Double Excitation Contribution : 10.2137 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.128990 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.142706 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.135362 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.076929 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.154567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8070 % Double Excitation Contribution : 99.1930 % ||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 1 | 3 | | -0.088497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.448242 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.368962 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.313658 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.368962 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.245669 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.227879 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.313659 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.227879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.017966 Printed all double excitations greater than 0.199191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0243 % Double Excitation Contribution : 97.9757 % ||T1||/||T2|| : 0.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.040461 | | 4 1 | 3 1 | 3 | | -0.136165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531234 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.534541 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.325099 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.325096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8941 Printed all single excitations greater than 0.028456 Printed all double excitations greater than 0.197965 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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 0.3181096089 8.6562027899 2 0.5449710388 14.8294163192 3 0.6482353165 17.6393802569 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.701143095635493 @@ 4 2 -7.474281665814146 @@ 4 3 -7.371017388041858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4840 % Double Excitation Contribution (+/-): 0.0000 % / 2.5160 % ||T1||/||T2|| : 6.2246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.066251 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073502 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.068912 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039801 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.080304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8294 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 1 1 | 1 1 | (-) 1 | -0.454300 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.373722 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.329507 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.373722 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.255590 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.244772 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.329507 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.244772 | +=============================================================================+ 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 : 17.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4368 % Double Excitation Contribution (+/-): 0.0000 % / 99.5632 % ||T1||/||T2|| : 0.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.046699 | | 4 1 | 3 1 | 3 | | 0.045659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.523808 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.377748 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.523808 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.377748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.013218 Printed all double excitations greater than 0.199563 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0192527045827440 Iter. 1: Coupled cluster CC3 energy : -8.0192527145556394 CC3 energy converged to within 0.10D-07 is -8.019252714556 Final 2-norm of the CC vector function: 3.11216221D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9831412079 Total RSTAR energy: -8.0192527046 Total CC3 energy: -8.0192527146 +--------------------------------------------+ ! 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: 417 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= 0.240438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1222248887 3.3259084052 2 0.2243179480 6.1040018687 3 0.2404381717 6.5426554694 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.897027825902540 @@ 1 2 -7.794934766539042 @@ 1 3 -7.778814542834966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5380 % Double Excitation Contribution : 10.4620 % ||T1||/||T2|| : 2.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887377 | | 1 1 | 2 1 | 2 | | 0.216042 | | 1 1 | 3 1 | 3 | | 0.222214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.122149 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164837 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.140400 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.073734 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.144650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.189249 Printed all double excitations greater than 0.064690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0827 % Double Excitation Contribution : 8.9173 % ||T1||/||T2|| : 3.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.783486 | | 1 1 | 3 1 | 3 | | -0.533913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087210 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.064646 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117849 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.112681 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090840 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.067701 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.116925 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.061349 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9543 % Double Excitation Contribution : 9.0457 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.325476 | | 1 1 | 2 1 | 2 | | 0.476185 | | 1 1 | 3 1 | 3 | | 0.741783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117355 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.072393 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.097997 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.085209 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.081183 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103013 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060576 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.124406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060152 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= 0.240438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122225 3.325908 2 0.224318 6.104002 3 0.240438 6.542655 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 -7.778814542834966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5380 % Double Excitation Contribution : 10.4620 % ||T1||/||T2|| : 2.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887377 | | 1 1 | 2 1 | 2 | | 0.216042 | | 1 1 | 3 1 | 3 | | 0.222214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.122149 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164837 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.140400 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.073734 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.144650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.189249 Printed all double excitations greater than 0.064690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0827 % Double Excitation Contribution : 8.9173 % ||T1||/||T2|| : 3.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.783486 | | 1 1 | 3 1 | 3 | | -0.533913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087210 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.064646 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117849 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.112681 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090840 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.067701 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.116925 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.061349 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9543 % Double Excitation Contribution : 9.0457 % ||T1||/||T2|| : 3.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.325476 | | 1 1 | 2 1 | 2 | | 0.476185 | | 1 1 | 3 1 | 3 | | 0.741783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117355 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.072393 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.097997 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.085209 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.081183 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.103013 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060576 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.124406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190740 Printed all double excitations greater than 0.060152 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= 0.224318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122225 3.325908 2 0.224318 6.104002 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 -7.794934766539042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5380 % Double Excitation Contribution : 10.4620 % ||T1||/||T2|| : 2.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887377 | | 1 1 | 2 1 | 2 | | 0.216042 | | 1 1 | 3 1 | 3 | | 0.222214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.122149 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164837 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.140400 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.073734 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.144650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.189249 Printed all double excitations greater than 0.064690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0827 % Double Excitation Contribution : 8.9173 % ||T1||/||T2|| : 3.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.783486 | | 1 1 | 3 1 | 3 | | -0.533913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.087210 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.064646 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117849 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.112681 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090840 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.067701 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.116925 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.061349 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.084196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.190875 Printed all double excitations greater than 0.059724 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122225 3.325908 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.897027825902540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5380 % Double Excitation Contribution : 10.4620 % ||T1||/||T2|| : 2.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.887377 | | 1 1 | 2 1 | 2 | | 0.216042 | | 1 1 | 3 1 | 3 | | 0.222214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.122149 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164837 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.140400 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.073734 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.144650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.189249 Printed all double excitations greater than 0.064690 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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= 0.235055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1075855482 2.9275516874 2 0.2025178930 5.5107921945 3 0.2350552636 6.3961790885 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911667166359218 @@ 1 2 -7.816734821603811 @@ 1 3 -7.784197450950870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6144 % Double Excitation Contribution (+/-): 0.0000 % / 1.3856 % ||T1||/||T2|| : 8.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877126 | | 1 1 | 2 1 | 2 | | 0.343895 | | 1 1 | 4 1 | 4 | | 0.233573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042609 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024855 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049011 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029568 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.066665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2763 % Double Excitation Contribution (+/-): 0.0000 % / 1.7237 % ||T1||/||T2|| : 7.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241120 | | 1 1 | 2 1 | 2 | | 0.742764 | | 1 1 | 3 1 | 3 | | -0.530991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066458 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038513 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031204 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.028570 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029183 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.049633 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.029759 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.039555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8077 % Double Excitation Contribution (+/-): 0.0000 % / 2.1923 % ||T1||/||T2|| : 6.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.363681 | | 1 1 | 2 1 | 2 | | 0.254356 | | 1 1 | 3 1 | 3 | | 0.699886 | | 1 1 | 4 1 | 4 | | 0.483999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048347 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.037772 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.054476 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037169 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.055177 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053034 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.055434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029613 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= 0.235055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107586 2.927552 2 0.202518 5.510792 3 0.235055 6.396179 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 -7.784197450950869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6144 % Double Excitation Contribution (+/-): 0.0000 % / 1.3856 % ||T1||/||T2|| : 8.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877126 | | 1 1 | 2 1 | 2 | | 0.343895 | | 1 1 | 4 1 | 4 | | 0.233573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042609 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024855 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049011 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029568 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.066665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2763 % Double Excitation Contribution (+/-): 0.0000 % / 1.7237 % ||T1||/||T2|| : 7.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241120 | | 1 1 | 2 1 | 2 | | 0.742764 | | 1 1 | 3 1 | 3 | | -0.530991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066458 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038513 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031204 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.028570 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029183 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.049633 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.029759 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.039555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8077 % Double Excitation Contribution (+/-): 0.0000 % / 2.1923 % ||T1||/||T2|| : 6.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.363681 | | 1 1 | 2 1 | 2 | | 0.254356 | | 1 1 | 3 1 | 3 | | 0.699886 | | 1 1 | 4 1 | 4 | | 0.483999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048347 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.037772 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.054476 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037169 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.055177 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.053034 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.055434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029613 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= 0.202518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107586 2.927552 2 0.202518 5.510792 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 -7.816734821603810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6144 % Double Excitation Contribution (+/-): 0.0000 % / 1.3856 % ||T1||/||T2|| : 8.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877126 | | 1 1 | 2 1 | 2 | | 0.343895 | | 1 1 | 4 1 | 4 | | 0.233573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042609 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024855 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049011 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029568 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.066665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2763 % Double Excitation Contribution (+/-): 0.0000 % / 1.7237 % ||T1||/||T2|| : 7.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.241120 | | 1 1 | 2 1 | 2 | | 0.742764 | | 1 1 | 3 1 | 3 | | -0.530991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.066458 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038513 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.031204 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.028570 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029183 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.049633 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.029759 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.039555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026258 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107586 2.927552 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.911667166359218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6144 % Double Excitation Contribution (+/-): 0.0000 % / 1.3856 % ||T1||/||T2|| : 8.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.877126 | | 1 1 | 2 1 | 2 | | 0.343895 | | 1 1 | 4 1 | 4 | | 0.233573 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042609 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024855 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.049011 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.029568 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.066665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023542 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.322484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585633054 4.3147270243 2 0.2449931860 6.6666037129 3 0.3224843199 8.7752447300 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.860689409176098 @@ 2 2 -7.774259528561213 @@ 2 3 -7.696768394672436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2033 % Double Excitation Contribution : 10.7967 % ||T1||/||T2|| : 2.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.812486 | | 2 1 | 2 1 | 2 | | 0.452604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1353 % Double Excitation Contribution : 9.8647 % ||T1||/||T2|| : 3.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.483647 | | 2 1 | 2 1 | 2 | | 0.794012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.189879 Printed all double excitations greater than 0.062816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0734 % Double Excitation Contribution : 9.9266 % ||T1||/||T2|| : 3.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.931716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189814 Printed all double excitations greater than 0.063013 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= 0.322484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158563 4.314727 2 0.244993 6.666604 3 0.322484 8.775245 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 -7.696768394672436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2033 % Double Excitation Contribution : 10.7967 % ||T1||/||T2|| : 2.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.812486 | | 2 1 | 2 1 | 2 | | 0.452604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1353 % Double Excitation Contribution : 9.8647 % ||T1||/||T2|| : 3.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.483647 | | 2 1 | 2 1 | 2 | | 0.794012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.189879 Printed all double excitations greater than 0.062816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0734 % Double Excitation Contribution : 9.9266 % ||T1||/||T2|| : 3.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.931716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189814 Printed all double excitations greater than 0.063013 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= 0.244993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158563 4.314727 2 0.244993 6.666604 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.774259528561213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2033 % Double Excitation Contribution : 10.7967 % ||T1||/||T2|| : 2.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.812486 | | 2 1 | 2 1 | 2 | | 0.452604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1353 % Double Excitation Contribution : 9.8647 % ||T1||/||T2|| : 3.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.483647 | | 2 1 | 2 1 | 2 | | 0.794012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.189879 Printed all double excitations greater than 0.062816 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158563 4.314727 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.860689409176098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2033 % Double Excitation Contribution : 10.7967 % ||T1||/||T2|| : 2.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.812486 | | 2 1 | 2 1 | 2 | | 0.452604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065717 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.300456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1474928227 4.0134838680 2 0.2409917024 6.5577178041 3 0.3004562192 8.1758296196 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.871759891807216 @@ 2 2 -7.778261012204939 @@ 2 3 -7.718796495331345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.797328 | | 2 1 | 2 1 | 2 | | 0.511585 | | 2 1 | 3 1 | 3 | | 0.258785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6002 % Double Excitation Contribution (+/-): 0.0000 % / 2.3998 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.569896 | | 2 1 | 2 1 | 2 | | 0.759941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8568 % Double Excitation Contribution (+/-): 0.0000 % / 2.1432 % ||T1||/||T2|| : 6.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.292286 | | 2 1 | 3 1 | 3 | | 0.927743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029279 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= 0.300456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147493 4.013484 2 0.240992 6.557718 3 0.300456 8.175830 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 -7.718796495331346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.797328 | | 2 1 | 2 1 | 2 | | 0.511585 | | 2 1 | 3 1 | 3 | | 0.258785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6002 % Double Excitation Contribution (+/-): 0.0000 % / 2.3998 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.569896 | | 2 1 | 2 1 | 2 | | 0.759941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8568 % Double Excitation Contribution (+/-): 0.0000 % / 2.1432 % ||T1||/||T2|| : 6.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.292286 | | 2 1 | 3 1 | 3 | | 0.927743 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029279 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= 0.240992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147493 4.013484 2 0.240992 6.557718 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.778261012204939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.797328 | | 2 1 | 2 1 | 2 | | 0.511585 | | 2 1 | 3 1 | 3 | | 0.258785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6002 % Double Excitation Contribution (+/-): 0.0000 % / 2.3998 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.569896 | | 2 1 | 2 1 | 2 | | 0.759941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147493 4.013484 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.871759891807216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.797328 | | 2 1 | 2 1 | 2 | | 0.511585 | | 2 1 | 3 1 | 3 | | 0.258785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.322484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585633054 4.3147270243 2 0.2449931860 6.6666037129 3 0.3224843199 8.7752447300 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.860689409176098 @@ 3 2 -7.774259528561215 @@ 3 3 -7.696768394672436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2033 % Double Excitation Contribution : 10.7967 % ||T1||/||T2|| : 2.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.812486 | | 3 1 | 2 1 | 2 | | 0.452604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1353 % Double Excitation Contribution : 9.8647 % ||T1||/||T2|| : 3.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.483647 | | 3 1 | 2 1 | 2 | | 0.794012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.189879 Printed all double excitations greater than 0.062816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0734 % Double Excitation Contribution : 9.9266 % ||T1||/||T2|| : 3.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.931716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189814 Printed all double excitations greater than 0.063013 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= 0.322484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158563 4.314727 2 0.244993 6.666604 3 0.322484 8.775245 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 -7.696768394672436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2033 % Double Excitation Contribution : 10.7967 % ||T1||/||T2|| : 2.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.812486 | | 3 1 | 2 1 | 2 | | 0.452604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1353 % Double Excitation Contribution : 9.8647 % ||T1||/||T2|| : 3.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.483647 | | 3 1 | 2 1 | 2 | | 0.794012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.189879 Printed all double excitations greater than 0.062816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0734 % Double Excitation Contribution : 9.9266 % ||T1||/||T2|| : 3.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.931716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.116644 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.140644 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.131329 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.090790 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.153925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.189814 Printed all double excitations greater than 0.063013 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= 0.244993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158563 4.314727 2 0.244993 6.666604 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.774259528561215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2033 % Double Excitation Contribution : 10.7967 % ||T1||/||T2|| : 2.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.812486 | | 3 1 | 2 1 | 2 | | 0.452604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1353 % Double Excitation Contribution : 9.8647 % ||T1||/||T2|| : 3.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.483647 | | 3 1 | 2 1 | 2 | | 0.794012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076354 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076879 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.112128 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.119922 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.121670 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064246 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.133817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.189879 Printed all double excitations greater than 0.062816 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158563 4.314727 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.860689409176098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2033 % Double Excitation Contribution : 10.7967 % ||T1||/||T2|| : 2.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.812486 | | 3 1 | 2 1 | 2 | | 0.452604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.116647 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.127921 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.120443 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068330 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.136374 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.072088 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.072480 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080957 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065717 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.300456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1474928227 4.0134838680 2 0.2409917024 6.5577178041 3 0.3004562192 8.1758296196 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.871759891807216 @@ 3 2 -7.778261012204941 @@ 3 3 -7.718796495331346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.797328 | | 3 1 | 2 1 | 2 | | 0.511585 | | 3 1 | 3 1 | 3 | | 0.258785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6002 % Double Excitation Contribution (+/-): 0.0000 % / 2.3998 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.569896 | | 3 1 | 2 1 | 2 | | 0.759941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8568 % Double Excitation Contribution (+/-): 0.0000 % / 2.1432 % ||T1||/||T2|| : 6.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.292286 | | 3 1 | 3 1 | 3 | | 0.927743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029279 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= 0.300456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147493 4.013484 2 0.240992 6.557718 3 0.300456 8.175830 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 -7.718796495331346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.797328 | | 3 1 | 2 1 | 2 | | 0.511585 | | 3 1 | 3 1 | 3 | | 0.258785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6002 % Double Excitation Contribution (+/-): 0.0000 % / 2.3998 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.569896 | | 3 1 | 2 1 | 2 | | 0.759941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8568 % Double Excitation Contribution (+/-): 0.0000 % / 2.1432 % ||T1||/||T2|| : 6.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.292286 | | 3 1 | 3 1 | 3 | | 0.927743 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031732 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.061111 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062348 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.053684 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.063697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029279 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= 0.240992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147493 4.013484 2 0.240992 6.557718 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.778261012204941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.797328 | | 3 1 | 2 1 | 2 | | 0.511585 | | 3 1 | 3 1 | 3 | | 0.258785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6002 % Double Excitation Contribution (+/-): 0.0000 % / 2.3998 % ||T1||/||T2|| : 6.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.569896 | | 3 1 | 2 1 | 2 | | 0.759941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038916 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046029 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038018 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.049506 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.049640 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.055455 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.049602 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.058600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030982 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147493 4.013484 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.871759891807216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0000 % / 2.0809 % ||T1||/||T2|| : 6.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.797328 | | 3 1 | 2 1 | 2 | | 0.511585 | | 3 1 | 3 1 | 3 | | 0.258785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.050097 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.056687 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.051256 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.030454 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.062246 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030352 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032901 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033436 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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= 0.667729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3182241969 8.6593208862 2 0.5511405676 14.9972977390 3 0.6677287067 18.1698223862 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.701028517675034 @@ 4 2 -7.468112146943559 @@ 4 3 -7.351524007849618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7863 % Double Excitation Contribution : 10.2137 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.128990 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.142706 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.135362 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.076929 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.154567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8070 % Double Excitation Contribution : 99.1930 % ||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 1 | 3 | | -0.088497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.448242 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.368962 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.313658 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.368962 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.245669 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.227879 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.313659 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.227879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.017966 Printed all double excitations greater than 0.199191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0243 % Double Excitation Contribution : 97.9757 % ||T1||/||T2|| : 0.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.040461 | | 4 1 | 3 1 | 3 | | -0.136165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531234 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.534541 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.325099 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.325096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8941 Printed all single excitations greater than 0.028456 Printed all double excitations greater than 0.197965 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= 0.667729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318224 8.659321 2 0.551141 14.997298 3 0.667729 18.169822 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.351524007849617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7863 % Double Excitation Contribution : 10.2137 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.128990 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.142706 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.135362 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.076929 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.154567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8070 % Double Excitation Contribution : 99.1930 % ||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 1 | 3 | | -0.088497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.448242 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.368962 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.313658 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.368962 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.245669 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.227879 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.313659 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.227879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.017966 Printed all double excitations greater than 0.199191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0243 % Double Excitation Contribution : 97.9757 % ||T1||/||T2|| : 0.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.040461 | | 4 1 | 3 1 | 3 | | -0.136165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531234 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.534541 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.325099 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.325096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8941 Printed all single excitations greater than 0.028456 Printed all double excitations greater than 0.197965 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= 0.551141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318224 8.659321 2 0.551141 14.997298 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.468112146943560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7863 % Double Excitation Contribution : 10.2137 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.128990 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.142706 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.135362 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.076929 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.154567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8070 % Double Excitation Contribution : 99.1930 % ||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 1 | 3 | | -0.088497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.448242 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.368962 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.313658 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.368962 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.245669 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.227879 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.313659 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.227879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.017966 Printed all double excitations greater than 0.199191 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318224 8.659321 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.701028517675033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7863 % Double Excitation Contribution : 10.2137 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.128990 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.142706 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.135362 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.076929 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.154567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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= 0.648235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3181096219 8.6562031432 2 0.5449710487 14.8294165906 3 0.6482353265 17.6393805291 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.701143092626672 @@ 4 2 -7.474281665814134 @@ 4 3 -7.371017388010527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4840 % Double Excitation Contribution (+/-): 0.0000 % / 2.5160 % ||T1||/||T2|| : 6.2246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.066251 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073502 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.068912 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039801 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.080304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8294 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 1 1 | 1 1 | (-) 1 | -0.454300 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.373722 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.329507 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.373722 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.255590 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.244772 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.329507 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.244772 | +=============================================================================+ 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 : 17.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4368 % Double Excitation Contribution (+/-): 0.0000 % / 99.5632 % ||T1||/||T2|| : 0.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.046699 | | 4 1 | 3 1 | 3 | | 0.045659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.523808 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.377748 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.523808 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.377748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.013218 Printed all double excitations greater than 0.199563 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= 0.648235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318110 8.656203 2 0.544971 14.829417 3 0.648235 17.639381 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.371017388010527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4840 % Double Excitation Contribution (+/-): 0.0000 % / 2.5160 % ||T1||/||T2|| : 6.2246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.066251 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073502 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.068912 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039801 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.080304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8294 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 1 1 | 1 1 | (-) 1 | -0.454300 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.373722 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.329507 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.373722 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.255590 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.244772 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.329507 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.244772 | +=============================================================================+ 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 : 17.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4368 % Double Excitation Contribution (+/-): 0.0000 % / 99.5632 % ||T1||/||T2|| : 0.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.046699 | | 4 1 | 3 1 | 3 | | 0.045659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.523808 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.377748 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.523808 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.377748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.013218 Printed all double excitations greater than 0.199563 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= 0.544971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318110 8.656203 2 0.544971 14.829417 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.474281665814134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4840 % Double Excitation Contribution (+/-): 0.0000 % / 2.5160 % ||T1||/||T2|| : 6.2246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.066251 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073502 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.068912 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039801 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.080304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8294 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 1 1 | 1 1 | (-) 1 | -0.454300 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.373722 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.329507 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.373722 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.255590 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.244772 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.329507 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.244772 | +=============================================================================+ 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= 0.318110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318110 8.656203 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.701143092626672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4840 % Double Excitation Contribution (+/-): 0.0000 % / 2.5160 % ||T1||/||T2|| : 6.2246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.066251 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.073502 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.068912 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.039801 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.080304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197468 Printed all double excitations greater than 0.031724 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9831412079 Total MP2 energy: -8.0105309949 Total CC2 energy: -8.0106735467 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1314107 | 3.57587 | 28841.321 | 95.42 | | ^1A1 | 2 | 0.2325265 | 6.32737 | 51033.666 | 96.33 | | ^1A1 | 3 | 0.2467551 | 6.71455 | 54156.484 | 95.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1104637 | 3.00587 | 24243.981 | 99.48 | | ^3A1 | 2 | 0.2056198 | 5.59520 | 45128.339 | 99.28 | | ^3A1 | 3 | 0.2400504 | 6.53210 | 52684.964 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1675535 | 4.55936 | 36773.745 | 94.83 | | ^1B1 | 2 | 0.2521661 | 6.86179 | 55344.070 | 95.20 | | ^1B1 | 3 | 0.3318088 | 9.02898 | 72823.622 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1540525 | 4.19198 | 33810.617 | 99.33 | | ^3B1 | 2 | 0.2471245 | 6.72460 | 54237.559 | 98.95 | | ^3B1 | 3 | 0.3066638 | 8.34475 | 67304.919 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1675535 | 4.55936 | 36773.745 | 94.83 | | ^1B2 | 2 | 0.2521661 | 6.86179 | 55344.070 | 95.20 | | ^1B2 | 3 | 0.3318088 | 9.02898 | 72823.622 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1540525 | 4.19198 | 33810.617 | 99.33 | | ^3B2 | 2 | 0.2471245 | 6.72460 | 54237.559 | 98.95 | | ^3B2 | 3 | 0.3066638 | 8.34475 | 67304.919 | 99.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3263736 | 8.88108 | 71630.723 | 95.02 | | ^1A2 | 2 | 0.6459296 | 17.57664 | 141765.162 | 0.09 | | ^1A2 | 3 | 0.7306231 | 19.88126 | 160353.227 | 2.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3274934 | 8.91155 | 71876.502 | 99.12 | | ^3A2 | 2 | 0.6456055 | 17.56782 | 141694.028 | 0.00 | | ^3A2 | 3 | 0.7308844 | 19.88838 | 160410.583 | 1.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8792628171 2 ^1A1 -7.7781470542 3 ^1A1 -7.7639184474 1 ^3A1 -7.9002098410 2 ^3A1 -7.8050537012 3 ^3A1 -7.7706231840 1 ^1B1 -7.8431200349 2 ^1B1 -7.7585074071 3 ^1B1 -7.6788647065 1 ^3B1 -7.8566210391 2 ^3B1 -7.7635490415 3 ^3B1 -7.7040097703 1 ^1B2 -7.8431200349 2 ^1B2 -7.7585074071 3 ^1B2 -7.6788647065 1 ^3B2 -7.8566210391 2 ^3B2 -7.7635490415 3 ^3B2 -7.7040097703 1 ^1A2 -7.6842999551 2 ^1A2 -7.3647439375 3 ^1A2 -7.2800504793 1 ^3A2 -7.6831801049 2 ^3A2 -7.3650680450 3 ^3A2 -7.2797891458 Total SCF energy: -7.9831412079 Total RSTAR energy: -8.0106735467 Total CCSD energy: -8.0192527046 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1222249 | 3.32591 | 26825.256 | 89.54 | | ^1A1 | 2 | 0.2243179 | 6.10400 | 49232.098 | 91.08 | | ^1A1 | 3 | 0.2404382 | 6.54266 | 52770.077 | 90.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1075856 | 2.92755 | 23612.300 | 98.61 | | ^3A1 | 2 | 0.2025179 | 5.51079 | 44447.535 | 98.28 | | ^3A1 | 3 | 0.2350553 | 6.39618 | 51588.664 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1585633 | 4.31473 | 34800.621 | 89.20 | | ^1B1 | 2 | 0.2449932 | 6.66660 | 53769.787 | 90.14 | | ^1B1 | 3 | 0.3224843 | 8.77524 | 70777.125 | 90.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1474928 | 4.01348 | 32370.930 | 97.92 | | ^3B1 | 2 | 0.2409917 | 6.55772 | 52891.562 | 97.60 | | ^3B1 | 3 | 0.3004562 | 8.17583 | 65942.514 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1585633 | 4.31473 | 34800.621 | 89.20 | | ^1B2 | 2 | 0.2449932 | 6.66660 | 53769.787 | 90.14 | | ^1B2 | 3 | 0.3224843 | 8.77524 | 70777.125 | 90.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1474928 | 4.01348 | 32370.930 | 97.92 | | ^3B2 | 2 | 0.2409917 | 6.55772 | 52891.562 | 97.60 | | ^3B2 | 3 | 0.3004562 | 8.17583 | 65942.514 | 97.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3182242 | 8.65932 | 69842.136 | 89.79 | | ^1A2 | 2 | 0.5511406 | 14.99730 | 120961.370 | 0.81 | | ^1A2 | 3 | 0.6677287 | 18.16982 | 146549.508 | 2.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3181096 | 8.65620 | 69816.989 | 97.48 | | ^3A2 | 2 | 0.5449710 | 14.82942 | 119607.317 | 0.00 | | ^3A2 | 3 | 0.6482353 | 17.63938 | 142271.206 | 0.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8970278419 2 ^1A1 -7.7949347586 3 ^1A1 -7.7788145398 1 ^3A1 -7.9116671497 2 ^3A1 -7.8167348326 3 ^3A1 -7.7841974523 1 ^1B1 -7.8606894056 2 ^1B1 -7.7742595247 3 ^1B1 -7.6967683899 1 ^3B1 -7.8717598933 2 ^3B1 -7.7782610138 3 ^3B1 -7.7187964998 1 ^1B2 -7.8606894056 2 ^1B2 -7.7742595247 3 ^1B2 -7.6967683899 1 ^3B2 -7.8717598933 2 ^3B2 -7.7782610138 3 ^3B2 -7.7187964998 1 ^1A2 -7.7010285138 2 ^1A2 -7.4681121469 3 ^1A2 -7.3515240076 1 ^3A2 -7.7011430956 2 ^3A2 -7.4742816658 3 ^3A2 -7.3710173880 Total SCF energy: -7.9831412079 Total RSTAR energy: -8.0192527046 Total CC3 energy: -8.0192527146 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1222249 | 3.32591 | 26825.262 | 89.54 | | ^1A1 | 2 | 0.2243179 | 6.10400 | 49232.098 | 91.08 | | ^1A1 | 3 | 0.2404382 | 6.54266 | 52770.079 | 90.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1075855 | 2.92755 | 23612.298 | 98.61 | | ^3A1 | 2 | 0.2025179 | 5.51079 | 44447.539 | 98.28 | | ^3A1 | 3 | 0.2350553 | 6.39618 | 51588.667 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1585633 | 4.31473 | 34800.623 | 89.20 | | ^1B1 | 2 | 0.2449932 | 6.66660 | 53769.789 | 90.14 | | ^1B1 | 3 | 0.3224843 | 8.77524 | 70777.127 | 90.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1474928 | 4.01348 | 32370.933 | 97.92 | | ^3B1 | 2 | 0.2409917 | 6.55772 | 52891.565 | 97.60 | | ^3B1 | 3 | 0.3004562 | 8.17583 | 65942.517 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1585633 | 4.31473 | 34800.623 | 89.20 | | ^1B2 | 2 | 0.2449932 | 6.66660 | 53769.789 | 90.14 | | ^1B2 | 3 | 0.3224843 | 8.77524 | 70777.127 | 90.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1474928 | 4.01348 | 32370.933 | 97.92 | | ^3B2 | 2 | 0.2409917 | 6.55772 | 52891.565 | 97.60 | | ^3B2 | 3 | 0.3004562 | 8.17583 | 65942.517 | 97.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3182242 | 8.65932 | 69842.138 | 89.79 | | ^1A2 | 2 | 0.5511406 | 14.99730 | 120961.372 | 0.81 | | ^1A2 | 3 | 0.6677287 | 18.16982 | 146549.510 | 2.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3181096 | 8.65620 | 69816.991 | 97.48 | | ^3A2 | 2 | 0.5449710 | 14.82942 | 119607.319 | 0.00 | | ^3A2 | 3 | 0.6482353 | 17.63938 | 142271.208 | 0.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8970278259 2 ^1A1 -7.7949347665 3 ^1A1 -7.7788145428 1 ^3A1 -7.9116671664 2 ^3A1 -7.8167348216 3 ^3A1 -7.7841974510 1 ^1B1 -7.8606894092 2 ^1B1 -7.7742595286 3 ^1B1 -7.6967683947 1 ^3B1 -7.8717598918 2 ^3B1 -7.7782610122 3 ^3B1 -7.7187964953 1 ^1B2 -7.8606894092 2 ^1B2 -7.7742595286 3 ^1B2 -7.6967683947 1 ^3B2 -7.8717598918 2 ^3B2 -7.7782610122 3 ^3B2 -7.7187964953 1 ^1A2 -7.7010285177 2 ^1A2 -7.4681121469 3 ^1A2 -7.3515240078 1 ^3A2 -7.7011430926 2 ^3A2 -7.4742816658 3 ^3A2 -7.3710173880 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 282.888 47.051 Date and time (Linux) : Wed Oct 9 17:26:55 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 44 seconds Total wall time used in DALTON: 47.17 seconds Date and time (Linux) : Wed Oct 9 17:26:55 2019 Host name : nazare086.cluster