************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:24:12 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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 -0.36425155 Isotope 1 1 : 0.00000000 0.00000000 2.53574845 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 -0.3642515482 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.075351 0.000000 1.000000 0.000000 IC 2.075351 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 243514.95 MHz ( 8.122785 cm-1) @ Nuclear repulsion energy : 1.034482758621 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 1.44299381 3.66772418 12.23421098 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 0.27 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.06 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 -2.484879 -0.581161 -0.168838 -0.069122 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:24:13 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.94100347910 7.06D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.961822 @ MULPOP Li 0.64; H -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98282755035 1.51D-01 -4.18D-02 2 0 0 0 Virial theorem: -V/T = 1.991132 @ MULPOP Li 0.45; H -0.45; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98599924330 2.28D-02 -3.17D-03 2 0 0 0 Virial theorem: -V/T = 1.996242 @ MULPOP Li 0.36; H -0.36; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98610876987 2.95D-03 -1.10D-04 2 0 0 0 Virial theorem: -V/T = 1.996631 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 5 -7.98611167790 4.05D-04 -2.91D-06 2 0 0 0 Virial theorem: -V/T = 1.996580 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 6 -7.98611173699 6.66D-05 -5.91D-08 2 0 0 0 Virial theorem: -V/T = 1.996575 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 7 -7.98611173918 2.22D-05 -2.20D-09 2 0 0 0 Virial theorem: -V/T = 1.996573 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 8 -7.98611173950 2.19D-06 -3.22D-10 2 0 0 0 Virial theorem: -V/T = 1.996573 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 9 -7.98611173951 2.90D-07 -2.52D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.986111739507 2.90D-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 -2.44019383 -0.30462971 0.00010517 0.07212454 0.10395703 0.19292076 0.22958259 0.29468415 0.38752510 0.42380815 0.58418884 0.72349258 0.77935629 0.83426337 0.92305005 1.10130027 1.34334100 1.65588868 2.68784552 3.70099839 3.91414670 4.63711214 2 B1 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183 0.75400926 0.75582241 0.94681074 1.36025510 3.75568347 4.40685239 3 B2 0.03472187 0.12260941 0.23469013 0.37105652 0.72135183 0.75400926 0.75582241 0.94681074 1.36025510 3.75568347 4.40685239 4 A2 0.22958259 0.72349258 0.77935629 3.70099839 E(LUMO) : 0.00010517 au (symmetry 1) - E(HOMO) : -0.30462971 au (symmetry 1) ------------------------------------------ gap : 0.30473487 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.191 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.986111739507 @ Nuclear repulsion: 1.034482758621 @ Electronic energy: -9.020594498128 @ Final gradient norm: 0.000000289986 Date and time (Linux) : Wed Oct 9 17:24:13 2019 Host name : nazare065.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 0.9955 -0.0075 0.0255 -0.0053 0.0652 -0.0584 -0.0000 2 Li :s -0.0173 0.6893 -0.2136 0.1188 0.9842 -0.6508 -0.0000 3 Li :s -0.0055 -0.1035 0.3922 -0.3209 1.2072 -0.5868 0.0000 4 Li :s 0.0093 -0.2545 -1.0211 0.5374 -3.0214 0.9681 0.0000 5 Li :pz -0.1042 0.6616 0.3666 -0.1042 -0.4297 0.2480 0.0000 6 Li :pz 0.0508 -0.2617 -0.0834 -1.1814 -0.4278 -1.2583 -0.0000 7 Li :pz 0.0406 -0.2388 0.3622 1.4534 0.4173 0.4044 -0.0000 8 Li :dxx 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 0.1198 9 Li :dyy 0.0027 -0.0126 -0.0225 -0.0072 -0.0690 0.0865 -0.1198 10 Li :dzz -0.0058 0.0117 -0.0183 0.0447 -0.1041 -0.0533 0.0000 11 Li :dxx 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 -0.5809 12 Li :dyy 0.0009 -0.0137 0.0688 0.0272 0.2632 -0.3489 0.5809 13 Li :dzz 0.0008 -0.0054 0.0198 -0.1553 0.3648 0.3913 0.0000 14 Li :fxxz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 0.0235 15 Li :fyyz 0.0031 -0.0057 0.0028 0.0351 0.0096 0.0560 -0.0235 16 Li :fzzz 0.0001 -0.0003 0.0011 0.0333 0.0020 0.0456 0.0000 17 H :s -0.0034 0.7211 0.1162 -0.1762 0.0595 0.3083 0.0000 18 H :s 0.0260 -0.0784 -0.0054 -0.0350 -0.0263 -0.2157 -0.0000 19 H :s 0.0068 0.0363 0.0483 0.2608 0.1559 0.3019 -0.0000 21 H :pz -0.0088 -0.0104 -0.0019 0.0274 -0.0471 -0.0511 0.0000 24 H :dzz -0.0004 0.0017 0.0000 0.0006 0.0037 0.0160 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0070 0.1412 -0.0586 0.1006 0.0000 2 Li :s 0.1781 -0.2709 0.4021 0.0373 0.0000 3 Li :s 2.5252 1.8495 2.4444 1.2996 -0.0000 4 Li :s -0.0830 -1.7352 0.8592 -0.2197 -0.0000 5 Li :pz -1.3254 1.7829 3.1037 -0.1903 -0.0000 6 Li :pz 4.9339 -0.1392 -0.2766 1.5752 0.0000 7 Li :pz -0.4138 -0.6364 -1.0226 -0.0955 0.0000 8 Li :dxx 0.0691 -0.1626 0.1342 -0.3627 -0.6156 9 Li :dyy 0.0691 -0.1626 0.1342 -0.3627 0.6156 10 Li :dzz -0.1332 -0.4339 0.0895 0.4227 -0.0000 11 Li :dxx -0.3483 0.4674 -0.5803 0.2575 0.3972 12 Li :dyy -0.3483 0.4674 -0.5803 0.2575 -0.3972 13 Li :dzz 1.3161 1.3738 0.6613 0.1195 -0.0000 14 Li :fxxz -0.0791 0.1197 0.1624 -0.0383 0.2704 15 Li :fyyz -0.0791 0.1197 0.1624 -0.0383 -0.2704 16 Li :fzzz -0.0593 0.0843 0.1816 -0.0308 -0.0000 17 H :s -0.4618 -0.3059 -0.2935 0.0058 -0.0000 18 H :s 0.6324 0.4853 0.7460 1.2455 0.0000 19 H :s -4.6074 -2.6077 -5.0959 -2.9546 0.0000 20 H :pz 0.0014 0.0056 -0.0317 -0.0252 0.0000 21 H :pz -0.0008 -0.1071 0.0825 0.2416 -0.0000 22 H :dxx -0.0201 -0.0156 -0.0377 -0.0530 -0.0029 23 H :dyy -0.0201 -0.0156 -0.0377 -0.0530 0.0029 24 H :dzz -0.0213 -0.0082 -0.0261 -0.0619 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000 2 Li :px -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000 3 Li :px 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000 4 Li :dxz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 0.0000 5 Li :dxz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000 6 Li :fxxx 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041 7 Li :fxyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124 8 Li :fxzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000 9 H :px 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000 10 H :px 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000 11 H :dxz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000 Orbital 8 9 10 1 Li :px -5.8654 -1.0021 -0.7722 2 Li :px 1.5898 0.6253 0.4658 3 Li :px 2.6728 0.3629 0.2771 4 Li :dxz 0.0313 -0.8973 -0.3304 5 Li :dxz 0.0095 -0.0103 0.1820 6 Li :fxxx 0.4304 0.0669 0.0271 7 Li :fxyy 0.4304 0.0669 0.0271 8 Li :fxzz 0.4505 -0.6068 -0.0791 9 H :px 0.0052 -0.1334 0.3833 10 H :px -0.0576 1.7564 -0.0040 11 H :dxz 0.0074 -0.0052 -0.9784 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3538 0.3281 0.3442 -3.6391 -0.2186 -0.1713 0.0000 2 Li :py -0.4453 1.5849 0.0004 4.0836 0.2322 0.1648 -0.0000 3 Li :py 0.9835 -1.2787 -0.2014 0.6290 0.0497 0.0458 -0.0000 4 Li :dyz 0.0187 0.0070 -0.2303 0.1091 -1.0707 -0.9094 -0.0000 5 Li :dyz -0.0970 -0.1820 1.1339 -0.0149 0.7568 0.5406 -0.0000 6 Li :fxxy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 0.6124 7 Li :fyyy 0.0154 -0.0554 0.0052 -0.1950 -0.1158 0.1172 -0.2041 8 Li :fyzz 0.0167 -0.0530 -0.0313 -0.2086 0.4345 -0.5066 -0.0000 9 H :py 0.0004 0.0015 0.0096 -0.0021 0.0131 -0.0110 -0.0000 10 H :py 0.0062 0.0144 0.0052 0.0005 -0.1527 0.0122 -0.0000 11 H :dyz 0.0006 -0.0001 -0.0085 0.0019 0.0074 -0.0354 -0.0000 Orbital 8 9 10 1 Li :py -5.8654 -1.0021 -0.7722 2 Li :py 1.5898 0.6253 0.4658 3 Li :py 2.6728 0.3629 0.2771 4 Li :dyz 0.0313 -0.8973 -0.3304 5 Li :dyz 0.0095 -0.0103 0.1820 6 Li :fxxy 0.4304 0.0669 0.0271 7 Li :fyyy 0.4304 0.0669 0.0271 8 Li :fyzz 0.4505 -0.6068 -0.0791 9 H :py 0.0052 -0.1334 0.3833 10 H :py -0.0576 1.7564 -0.0040 11 H :dyz 0.0074 -0.0052 -0.9784 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2396 -1.2312 -0.7786 -0.0968 2 Li :dxy 1.1619 0.7943 0.4457 0.0179 3 Li :fxyz -0.0471 0.5408 -0.8418 -0.1644 4 H :dxy 0.0015 -0.0058 0.0083 1.0185 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:13 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -8.0288140151769394 Iter. 1: Coupled cluster CC2 energy : -8.0288106288717689 Iter. 2: Coupled cluster CC2 energy : -8.0289479097604488 Iter. 3: Coupled cluster CC2 energy : -8.0289524614013583 Iter. 4: Coupled cluster CC2 energy : -8.0289490741481053 Iter. 5: Coupled cluster CC2 energy : -8.0289501325661217 Iter. 6: Coupled cluster CC2 energy : -8.0289501972479975 Iter. 7: Coupled cluster CC2 energy : -8.0289501620623724 Iter. 8: Coupled cluster CC2 energy : -8.0289501643616159 CC2 energy converged to within 0.10D-07 is -8.028950164362 Final 2-norm of the CC vector function: 3.70321855D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9861117395 Total MP2 energy: -8.0288140152 Total CC2 energy: -8.0289501644 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1439510507 3.9171073493 2 0.2415803467 6.5737356329 3 0.2599084669 7.0724691514 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.884999113615328 @@ 1 2 -7.787369817615531 @@ 1 3 -7.769041697493265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9147 % Double Excitation Contribution : 4.0853 % ||T1||/||T2|| : 4.8454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.908517 | | 1 1 | 2 2 | 24 | | -0.205521 | | 1 1 | 3 2 | 25 | | -0.278420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.088576 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.108345 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.077247 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.050393 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.069897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195872 Printed all double excitations greater than 0.040424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4504 % Double Excitation Contribution : 3.5496 % ||T1||/||T2|| : 5.2127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.869993 | | 1 1 | 3 2 | 25 | | -0.440364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.055762 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.091485 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.069907 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.053418 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.056744 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7938 % Double Excitation Contribution : 4.2062 % ||T1||/||T2|| : 4.7723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.352824 | | 1 1 | 2 2 | 24 | | 0.381166 | | 1 1 | 3 2 | 25 | | 0.812567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.042216 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.095105 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.042977 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.081783 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.069395 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.052549 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.067520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041018 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1252894135 3.4092983672 2 0.2166052164 5.8941277663 3 0.2575552438 7.0084346934 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.903660750899310 @@ 1 2 -7.812344947926616 @@ 1 3 -7.771394920597085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4760 % Double Excitation Contribution (+/-): 0.0051 % / 0.5188 % ||T1||/||T2|| : 13.7784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.863221 | | 1 1 | 2 2 | 24 | | -0.358674 | | 1 1 | 3 2 | 25 | | -0.205879 | | 1 1 | 4 2 | 26 | | 0.231069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.028952 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.030985 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.021615 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.034719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3218 % Double Excitation Contribution (+/-): 0.0020 % / 0.6761 % ||T1||/||T2|| : 12.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.278193 | | 1 1 | 2 2 | 24 | | 0.779539 | | 1 1 | 3 2 | 25 | | -0.465282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.046875 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.018966 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.019143 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.019226 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.020497 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.028622 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.016762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9758 % Double Excitation Contribution (+/-): 0.0034 % / 1.0208 % ||T1||/||T2|| : 9.8303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.396875 | | 1 1 | 2 2 | 24 | | 0.291142 | | 1 1 | 3 2 | 25 | | 0.798759 | | 1 1 | 4 2 | 26 | | -0.284021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045057 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.029295 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.027876 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.042770 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033330 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.022658 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020241 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1801446734 4.9019859220 2 0.2652436145 7.2176459034 3 0.3441077491 9.3636481712 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.848805490934733 @@ 2 2 -7.763706549860458 @@ 2 3 -7.684842415230494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3168 % Double Excitation Contribution : 4.6832 % ||T1||/||T2|| : 4.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.834474 | | 2 1 | 2 2 | 13 | | 0.480556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.086288 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.092648 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.077544 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.051453 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068786 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051853 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.045210 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.053644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.043281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5651 % Double Excitation Contribution : 4.4349 % ||T1||/||T2|| : 4.6420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.500587 | | 2 1 | 2 2 | 13 | | 0.814967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050651 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068148 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.076579 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.082128 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075852 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.047101 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1411 % Double Excitation Contribution : 3.8589 % ||T1||/||T2|| : 4.9914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.966844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.065517 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.085103 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.069783 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.070190 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.040089 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.073563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039288 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1633845453 4.4459196359 2 0.2581268151 7.0239879396 3 0.3206664735 8.7257786141 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.865565619069186 @@ 2 2 -7.770823349299133 @@ 2 3 -7.708283690847110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4040 % Double Excitation Contribution (+/-): 0.0039 % / 0.5921 % ||T1||/||T2|| : 12.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.765963 | | 2 1 | 2 2 | 13 | | 0.553090 | | 2 1 | 3 2 | 14 | | 0.278228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.027282 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.033632 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.025628 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.021241 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028526 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016224 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0010 % Double Excitation Contribution (+/-): 0.0032 % / 0.9958 % ||T1||/||T2|| : 9.9550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.624540 | | 2 1 | 2 2 | 13 | | 0.713106 | | 2 1 | 3 2 | 14 | | 0.222098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032946 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040293 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.028593 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.024203 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027816 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029277 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034184 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.024204 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.025405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2505 % Double Excitation Contribution (+/-): 0.0033 % / 0.7462 % ||T1||/||T2|| : 11.5075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.346226 | | 2 1 | 3 2 | 14 | | 0.918449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021773 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019622 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017464 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.035036 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036730 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029085 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.018294 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017315 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1801446734 4.9019859220 2 0.2652436145 7.2176459034 3 0.3441077491 9.3636481712 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.848805490934733 @@ 3 2 -7.763706549860458 @@ 3 3 -7.684842415230494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3168 % Double Excitation Contribution : 4.6832 % ||T1||/||T2|| : 4.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.834474 | | 3 1 | 2 2 | 13 | | 0.480556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.086288 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.092648 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.077544 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.051453 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068786 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051853 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.045210 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.053644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.043281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5651 % Double Excitation Contribution : 4.4349 % ||T1||/||T2|| : 4.6420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.500587 | | 3 1 | 2 2 | 13 | | 0.814967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050651 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068148 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.076579 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.082128 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075852 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.047101 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1411 % Double Excitation Contribution : 3.8589 % ||T1||/||T2|| : 4.9914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.966844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.065517 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.085103 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.069783 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.070190 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.040089 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.073563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039288 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1633845453 4.4459196359 2 0.2581268151 7.0239879396 3 0.3206664735 8.7257786141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.865565619069184 @@ 3 2 -7.770823349299132 @@ 3 3 -7.708283690847111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4040 % Double Excitation Contribution (+/-): 0.0039 % / 0.5921 % ||T1||/||T2|| : 12.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.765963 | | 3 1 | 2 2 | 13 | | 0.553090 | | 3 1 | 3 2 | 14 | | 0.278228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.027282 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.033632 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.025628 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.021241 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028526 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016224 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0010 % Double Excitation Contribution (+/-): 0.0032 % / 0.9958 % ||T1||/||T2|| : 9.9550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.624540 | | 3 1 | 2 2 | 13 | | 0.713106 | | 3 1 | 3 2 | 14 | | 0.222098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032946 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040293 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.028593 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.024203 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027816 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029277 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034184 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.024204 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.025405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2505 % Double Excitation Contribution (+/-): 0.0033 % / 0.7462 % ||T1||/||T2|| : 11.5075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.346226 | | 3 1 | 3 2 | 14 | | 0.918449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021773 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019622 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017464 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.035036 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036730 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029085 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.018294 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017315 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3390602832 9.2262996357 2 0.6789599628 18.4754404120 3 0.7648643016 20.8130163798 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.689889881192593 @@ 4 2 -7.349990201521874 @@ 4 3 -7.264085862745414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4209 % Double Excitation Contribution : 4.5791 % ||T1||/||T2|| : 4.5649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.973805 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.090013 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.097349 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.090460 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.056092 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.076586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0720 % Double Excitation Contribution : 99.9280 % ||T1||/||T2|| : 0.0268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.026499 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005366 Printed all double excitations greater than 0.199928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6641 % Double Excitation Contribution : 89.3359 % ||T1||/||T2|| : 0.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.238582 | | 4 1 | 3 2 | 7 | | 0.215343 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.664591 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.664579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.065312 Printed all double excitations greater than 0.189035 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3397679846 9.2455571722 2 0.6787031451 18.4684520468 3 0.7661851884 20.8489595371 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.689182179725539 @@ 4 2 -7.350247019224219 @@ 4 3 -7.262764975976764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1933 % Double Excitation Contribution (+/-): 0.0029 % / 0.8038 % ||T1||/||T2|| : 11.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.992087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.038189 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.044149 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.036659 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.027903 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.038510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1583 % Double Excitation Contribution (+/-): 0.0003 % / 92.8414 % ||T1||/||T2|| : 0.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.204951 | | 4 1 | 3 2 | 7 | | 0.171577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.681128 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.681127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.053510 Printed all double excitations greater than 0.192709 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0289501643616159 Iter. 1: Coupled cluster CCSD energy : -8.0363516260862706 Iter. 2: Coupled cluster CCSD energy : -8.0394049846704938 Iter. 3: Coupled cluster CCSD energy : -8.0394462389888055 Iter. 4: Coupled cluster CCSD energy : -8.0394528510848602 Iter. 5: Coupled cluster CCSD energy : -8.0394672163660381 Iter. 6: Coupled cluster CCSD energy : -8.0394722853559717 Iter. 7: Coupled cluster CCSD energy : -8.0394728580097699 Iter. 8: Coupled cluster CCSD energy : -8.0394729639127060 Iter. 9: Coupled cluster CCSD energy : -8.0394728651340106 Iter. 10: Coupled cluster CCSD energy : -8.0394728186075124 Iter. 11: Coupled cluster CCSD energy : -8.0394728084543328 Iter. 12: Coupled cluster CCSD energy : -8.0394728207932928 Iter. 13: Coupled cluster CCSD energy : -8.0394728246770963 CCSD energy converged to within 0.10D-07 is -8.039472824677 Final 2-norm of the CC vector function: 9.20234250D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9861117395 Total RSTAR energy: -8.0289501644 Total CCSD energy: -8.0394728247 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1354289033 3.6852079208 2 0.2339267325 6.3654701954 3 0.2542066247 6.9173141326 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.904043921378212 @@ 1 2 -7.805546092164645 @@ 1 3 -7.785266200009155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9241 % Double Excitation Contribution : 9.0759 % ||T1||/||T2|| : 3.1651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.879333 | | 1 1 | 2 2 | 24 | | -0.212137 | | 1 1 | 3 2 | 25 | | -0.275100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.103566 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.146156 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.124930 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.088557 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.126772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.190708 Printed all double excitations greater than 0.060253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9417 % Double Excitation Contribution : 8.0583 % ||T1||/||T2|| : 3.3778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.838897 | | 1 1 | 3 2 | 25 | | -0.446638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081187 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118121 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080400 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090705 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098173 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110116 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.191772 Printed all double excitations greater than 0.056774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8960 % Double Excitation Contribution : 8.1040 % ||T1||/||T2|| : 3.3674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.362019 | | 1 1 | 2 2 | 24 | | 0.383775 | | 1 1 | 3 2 | 25 | | 0.782158 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.101101 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.104289 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.063182 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058279 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.099340 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.079357 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.114778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.191725 Printed all double excitations greater than 0.056935 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1221218147 3.3231036203 2 0.2135380841 5.8106668486 3 0.2520804877 6.8594590023 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.917351009974205 @@ 1 2 -7.825934740626152 @@ 1 3 -7.787392336990571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7074 % Double Excitation Contribution (+/-): 0.0073 % / 1.2852 % ||T1||/||T2|| : 8.7387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.869309 | | 1 1 | 2 2 | 24 | | -0.337536 | | 1 1 | 3 2 | 25 | | -0.224172 | | 1 1 | 4 2 | 26 | | 0.214741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040046 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044418 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036516 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4546 % Double Excitation Contribution (+/-): 0.0023 % / 1.5431 % ||T1||/||T2|| : 7.9817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.223828 | | 1 1 | 2 2 | 24 | | 0.791723 | | 1 1 | 3 2 | 25 | | -0.469626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060034 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.027899 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033665 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.029904 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047770 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025872 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8661 % Double Excitation Contribution (+/-): 0.0044 % / 2.1295 % ||T1||/||T2|| : 6.7723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.400291 | | 1 1 | 2 2 | 24 | | 0.316016 | | 1 1 | 3 2 | 25 | | 0.790377 | | 1 1 | 4 2 | 26 | | -0.260041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049406 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040867 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037621 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032722 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056008 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050208 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.038902 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029215 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1718665167 4.6767258196 2 0.2587858591 7.0419214401 3 0.3352831739 9.1235192632 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.867606307946312 @@ 2 2 -7.780686965575951 @@ 2 3 -7.704189650812759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5316 % Double Excitation Contribution : 9.4684 % ||T1||/||T2|| : 3.0922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.801913 | | 2 1 | 2 2 | 13 | | 0.483031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099776 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116258 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106341 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083616 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.117915 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066676 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070533 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075512 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190296 Printed all double excitations greater than 0.061542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3069 % Double Excitation Contribution : 8.6931 % ||T1||/||T2|| : 3.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.512029 | | 2 1 | 2 2 | 13 | | 0.780792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076368 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070440 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095129 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.106553 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107086 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076554 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191109 Printed all double excitations greater than 0.058968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1692 % Double Excitation Contribution : 8.8308 % ||T1||/||T2|| : 3.2131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.937910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.099712 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.132369 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114101 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112165 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.133783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190965 Printed all double excitations greater than 0.059433 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1577914393 4.2937234787 2 0.2528740637 6.8810533034 3 0.3146641106 8.5624460110 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.881681385417527 @@ 2 2 -7.786598761001422 @@ 2 3 -7.724808714064364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2689 % Double Excitation Contribution (+/-): 0.0058 % / 1.7254 % ||T1||/||T2|| : 7.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.764150 | | 2 1 | 2 2 | 13 | | 0.552543 | | 2 1 | 3 2 | 14 | | 0.265361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040867 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049624 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043412 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036325 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051744 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026987 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031595 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030164 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.026314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9076 % Double Excitation Contribution (+/-): 0.0043 % / 2.0881 % ||T1||/||T2|| : 6.8404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.617008 | | 2 1 | 2 2 | 13 | | 0.716369 | | 2 1 | 3 2 | 14 | | 0.204664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036863 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046128 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038500 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035754 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046793 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.039859 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.047764 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040688 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033330 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0919 % Double Excitation Contribution (+/-): 0.0040 % / 1.9041 % ||T1||/||T2|| : 7.1699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.314668 | | 2 1 | 3 2 | 14 | | 0.923822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029438 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053229 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057676 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048818 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036174 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027627 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1718665167 4.6767258196 2 0.2587858591 7.0419214401 3 0.3352831739 9.1235192632 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.867606307946311 @@ 3 2 -7.780686965575951 @@ 3 3 -7.704189650812756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5316 % Double Excitation Contribution : 9.4684 % ||T1||/||T2|| : 3.0922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.801913 | | 3 1 | 2 2 | 13 | | 0.483031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.099776 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116258 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106341 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083616 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.117915 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066676 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070533 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.075512 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190296 Printed all double excitations greater than 0.061542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3069 % Double Excitation Contribution : 8.6931 % ||T1||/||T2|| : 3.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.512029 | | 3 1 | 2 2 | 13 | | 0.780792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076368 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070440 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.095129 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.106553 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107086 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076554 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191109 Printed all double excitations greater than 0.058968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1692 % Double Excitation Contribution : 8.8308 % ||T1||/||T2|| : 3.2131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.937910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.099712 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.132369 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114101 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112165 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.133783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190965 Printed all double excitations greater than 0.059433 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1577914393 4.2937234787 2 0.2528740637 6.8810533034 3 0.3146641106 8.5624460110 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.881681385417526 @@ 3 2 -7.786598761001422 @@ 3 3 -7.724808714064365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2689 % Double Excitation Contribution (+/-): 0.0058 % / 1.7254 % ||T1||/||T2|| : 7.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.764150 | | 3 1 | 2 2 | 13 | | 0.552543 | | 3 1 | 3 2 | 14 | | 0.265361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.040867 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049624 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043412 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036325 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051744 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026987 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031595 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030164 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.026314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9076 % Double Excitation Contribution (+/-): 0.0043 % / 2.0881 % ||T1||/||T2|| : 6.8404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.617008 | | 3 1 | 2 2 | 13 | | 0.716369 | | 3 1 | 3 2 | 14 | | 0.204664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036863 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046128 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038500 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035754 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046793 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.039859 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.047764 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040688 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033330 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197897 Printed all double excitations greater than 0.028930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0919 % Double Excitation Contribution (+/-): 0.0040 % / 1.9041 % ||T1||/||T2|| : 7.1699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.314668 | | 3 1 | 3 2 | 14 | | 0.923822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029438 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053229 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057676 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048818 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036174 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027627 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3314499117 9.0192108923 2 0.5750751402 15.6485905886 3 0.6948475000 18.9077622886 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.708022913026753 @@ 4 2 -7.464397684512977 @@ 4 3 -7.344625324721134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8862 % Double Excitation Contribution : 9.1138 % ||T1||/||T2|| : 3.1579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950049 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.111791 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132054 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121127 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.095899 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.135985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.190669 Printed all double excitations greater than 0.060378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4105 % Double Excitation Contribution : 98.5895 % ||T1||/||T2|| : 0.1196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.032584 | | 4 1 | 3 2 | 7 | | -0.113190 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.389275 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373117 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.286485 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373117 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.301583 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.245652 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.286485 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.245652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9053 Printed all single excitations greater than 0.023753 Printed all double excitations greater than 0.198585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0068 % Double Excitation Contribution : 95.9932 % ||T1||/||T2|| : 0.2043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.063477 | | 4 1 | 3 2 | 7 | | -0.187841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.517730 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.502089 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.296550 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.296553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8575 Printed all single excitations greater than 0.040034 Printed all double excitations greater than 0.195952 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3312832357 9.0146754093 2 0.5676067514 15.4453653912 3 0.6770824852 18.4243516476 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.708189588964686 @@ 4 2 -7.471866073325966 @@ 4 3 -7.362390339440559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8236 % Double Excitation Contribution (+/-): 0.0036 % / 2.1727 % ||T1||/||T2|| : 6.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985241 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056885 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067497 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.060990 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049211 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197812 Printed all double excitations greater than 0.029505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0078 % / 99.9922 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.391781 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377682 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.298885 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377682 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.314829 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262849 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.298885 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 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 : 18.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6019 % Double Excitation Contribution (+/-): 0.0047 % / 99.3934 % ||T1||/||T2|| : 0.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.017548 | | 4 1 | 2 2 | 6 | | 0.054033 | | 4 1 | 3 2 | 7 | | 0.052824 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.517658 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.359668 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.234770 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.517658 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.359668 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.234770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.015517 Printed all double excitations greater than 0.199397 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0394728246770963 Iter. 1: Coupled cluster CC3 energy : -8.0395417963904219 Iter. 2: Coupled cluster CC3 energy : -8.0395547685805209 Iter. 3: Coupled cluster CC3 energy : -8.0395601510737258 Iter. 4: Coupled cluster CC3 energy : -8.0395614831805275 Iter. 5: Coupled cluster CC3 energy : -8.0395613937455810 Iter. 6: Coupled cluster CC3 energy : -8.0395612788348192 Iter. 7: Coupled cluster CC3 energy : -8.0395612977286959 Iter. 8: Coupled cluster CC3 energy : -8.0395613140466011 Iter. 9: Coupled cluster CC3 energy : -8.0395613156585650 CC3 energy converged to within 0.10D-07 is -8.039561315659 Final 2-norm of the CC vector function: 1.32463461D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9861117395 Total RSTAR energy: -8.0394728247 Total CC3 energy: -8.0395613157 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.254207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1351744060 3.6782826959 2 0.2339146258 6.3651407545 3 0.2541084159 6.9146417367 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.904386909698340 @@ 1 2 -7.805646689877563 @@ 1 3 -7.785452899732680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7746 % Double Excitation Contribution : 9.2254 % ||T1||/||T2|| : 3.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.878214 | | 1 1 | 2 2 | 24 | | -0.212555 | | 1 1 | 3 2 | 25 | | -0.275474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.190551 Printed all double excitations greater than 0.060747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8795 % Double Excitation Contribution : 8.1205 % ||T1||/||T2|| : 3.3637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.838513 | | 1 1 | 3 2 | 25 | | -0.446616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081833 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118743 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080479 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091179 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098532 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110393 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191708 Printed all double excitations greater than 0.056993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7948 % Double Excitation Contribution : 8.2052 % ||T1||/||T2|| : 3.3447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.363170 | | 1 1 | 2 2 | 24 | | 0.382491 | | 1 1 | 3 2 | 25 | | 0.781586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.101975 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105282 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.063662 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058468 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.100174 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.079783 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.115316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191619 Printed all double excitations greater than 0.057290 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= 0.254108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135174 3.678283 2 0.233915 6.365141 3 0.254108 6.914642 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 -7.785452897032494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7746 % Double Excitation Contribution : 9.2254 % ||T1||/||T2|| : 3.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.878214 | | 1 1 | 2 2 | 24 | | -0.212555 | | 1 1 | 3 2 | 25 | | -0.275474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.190551 Printed all double excitations greater than 0.060747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8795 % Double Excitation Contribution : 8.1205 % ||T1||/||T2|| : 3.3637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.838513 | | 1 1 | 3 2 | 25 | | -0.446616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081833 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118743 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080479 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091179 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098532 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110393 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191708 Printed all double excitations greater than 0.056993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7948 % Double Excitation Contribution : 8.2052 % ||T1||/||T2|| : 3.3447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.363170 | | 1 1 | 2 2 | 24 | | 0.382491 | | 1 1 | 3 2 | 25 | | 0.781586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.101975 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105282 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.063662 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058468 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.100174 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.079783 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.115316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191619 Printed all double excitations greater than 0.057290 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= 0.233915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135175 3.678311 2 0.233915 6.365144 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 -7.805646579803923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7746 % Double Excitation Contribution : 9.2254 % ||T1||/||T2|| : 3.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.878214 | | 1 1 | 2 2 | 24 | | -0.212554 | | 1 1 | 3 2 | 25 | | -0.275474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.190551 Printed all double excitations greater than 0.060747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8795 % Double Excitation Contribution : 8.1205 % ||T1||/||T2|| : 3.3637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.838514 | | 1 1 | 3 2 | 25 | | -0.446615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.081833 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118743 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080479 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091179 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.098532 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.110393 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191708 Printed all double excitations greater than 0.056993 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135180 3.678445 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.904380955184977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7746 % Double Excitation Contribution : 9.2254 % ||T1||/||T2|| : 3.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.878214 | | 1 1 | 2 2 | 24 | | -0.212554 | | 1 1 | 3 2 | 25 | | -0.275474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.104667 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.147503 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.125984 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.089201 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.127336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.190551 Printed all double excitations greater than 0.060747 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.252080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1220908296 3.3222604734 2 0.2135602646 5.8112704118 3 0.2520295239 6.8580722070 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.917470486036488 @@ 1 2 -7.826001051068017 @@ 1 3 -7.787531791761980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6895 % Double Excitation Contribution (+/-): 0.0077 % / 1.3028 % ||T1||/||T2|| : 8.6778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.869229 | | 1 1 | 2 2 | 24 | | -0.337262 | | 1 1 | 3 2 | 25 | | -0.224816 | | 1 1 | 4 2 | 26 | | 0.214388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4376 % Double Excitation Contribution (+/-): 0.0024 % / 1.5599 % ||T1||/||T2|| : 7.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.222703 | | 1 1 | 2 2 | 24 | | 0.791735 | | 1 1 | 3 2 | 25 | | -0.469852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060502 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028160 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033826 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030027 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047891 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026089 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.024999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8389 % Double Excitation Contribution (+/-): 0.0047 % / 2.1565 % ||T1||/||T2|| : 6.7285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.400772 | | 1 1 | 2 2 | 24 | | 0.316659 | | 1 1 | 3 2 | 25 | | 0.790119 | | 1 1 | 4 2 | 26 | | -0.258815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049786 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041454 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037803 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032814 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056412 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050563 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.039132 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029401 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= 0.252030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122091 3.322260 2 0.213560 5.811270 3 0.252030 6.858072 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 -7.787531792775416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6895 % Double Excitation Contribution (+/-): 0.0077 % / 1.3028 % ||T1||/||T2|| : 8.6778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.869229 | | 1 1 | 2 2 | 24 | | -0.337262 | | 1 1 | 3 2 | 25 | | -0.224816 | | 1 1 | 4 2 | 26 | | 0.214388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4376 % Double Excitation Contribution (+/-): 0.0024 % / 1.5599 % ||T1||/||T2|| : 7.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.222703 | | 1 1 | 2 2 | 24 | | 0.791735 | | 1 1 | 3 2 | 25 | | -0.469852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060502 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028160 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033826 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030027 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047891 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026089 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.024999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8389 % Double Excitation Contribution (+/-): 0.0047 % / 2.1565 % ||T1||/||T2|| : 6.7285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.400772 | | 1 1 | 2 2 | 24 | | 0.316659 | | 1 1 | 3 2 | 25 | | 0.790119 | | 1 1 | 4 2 | 26 | | -0.258815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.049786 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041454 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037803 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032814 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.056412 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050563 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.039132 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029401 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= 0.213560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122090 3.322241 2 0.213560 5.811252 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.826001716911580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6894 % Double Excitation Contribution (+/-): 0.0077 % / 1.3028 % ||T1||/||T2|| : 8.6778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.869229 | | 1 1 | 2 2 | 24 | | -0.337261 | | 1 1 | 3 2 | 25 | | -0.224817 | | 1 1 | 4 2 | 26 | | 0.214388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4376 % Double Excitation Contribution (+/-): 0.0024 % / 1.5599 % ||T1||/||T2|| : 7.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.222702 | | 1 1 | 2 2 | 24 | | 0.791736 | | 1 1 | 3 2 | 25 | | -0.469851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060502 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028160 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033826 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030027 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047891 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026089 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.031302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.024999 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122089 3.322198 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.917472800180962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6894 % Double Excitation Contribution (+/-): 0.0077 % / 1.3028 % ||T1||/||T2|| : 8.6778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.869229 | | 1 1 | 2 2 | 24 | | -0.337261 | | 1 1 | 3 2 | 25 | | -0.224817 | | 1 1 | 4 2 | 26 | | 0.214388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040353 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.044798 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036679 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.058922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022896 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.335283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1717430378 4.6733657859 2 0.2587022808 7.0396471598 3 0.3352561234 9.1227831819 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.867818277898351 @@ 2 2 -7.780859034823082 @@ 2 3 -7.704305192281793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4237 % Double Excitation Contribution : 9.5763 % ||T1||/||T2|| : 3.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.800889 | | 2 1 | 2 2 | 13 | | 0.483528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2121 % Double Excitation Contribution : 8.7879 % ||T1||/||T2|| : 3.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.512826 | | 2 1 | 2 2 | 13 | | 0.779632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191010 Printed all double excitations greater than 0.059289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0864 % Double Excitation Contribution : 8.9136 % ||T1||/||T2|| : 3.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.937530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059711 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= 0.335256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171743 4.673366 2 0.258702 7.039647 3 0.335256 9.122783 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 -7.704305191810991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4237 % Double Excitation Contribution : 9.5763 % ||T1||/||T2|| : 3.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.800889 | | 2 1 | 2 2 | 13 | | 0.483528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2121 % Double Excitation Contribution : 8.7879 % ||T1||/||T2|| : 3.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.512826 | | 2 1 | 2 2 | 13 | | 0.779632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191010 Printed all double excitations greater than 0.059289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0864 % Double Excitation Contribution : 8.9136 % ||T1||/||T2|| : 3.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.937530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059711 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= 0.258702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171746 4.673442 2 0.258704 7.039705 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.780856896190682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4237 % Double Excitation Contribution : 9.5763 % ||T1||/||T2|| : 3.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.800898 | | 2 1 | 2 2 | 13 | | 0.483514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2120 % Double Excitation Contribution : 8.7880 % ||T1||/||T2|| : 3.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.512812 | | 2 1 | 2 2 | 13 | | 0.779641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076859 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070741 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096061 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107187 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107737 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076864 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191010 Printed all double excitations greater than 0.059289 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171749 4.673526 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.867812378672959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4237 % Double Excitation Contribution : 9.5763 % ||T1||/||T2|| : 3.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.800898 | | 2 1 | 2 2 | 13 | | 0.483514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061891 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.314664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1577377640 4.2922629010 2 0.2528363583 6.8800272874 3 0.3146412190 8.5618230977 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.881823551642939 @@ 2 2 -7.786724957379956 @@ 2 3 -7.724920096689488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.0061 % / 1.7469 % ||T1||/||T2|| : 7.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.763764 | | 2 1 | 2 2 | 13 | | 0.552868 | | 2 1 | 3 2 | 14 | | 0.265186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8839 % Double Excitation Contribution (+/-): 0.0045 % / 2.1115 % ||T1||/||T2|| : 6.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.617350 | | 2 1 | 2 2 | 13 | | 0.716013 | | 2 1 | 3 2 | 14 | | 0.204103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0680 % Double Excitation Contribution (+/-): 0.0043 % / 1.9277 % ||T1||/||T2|| : 7.1246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.313859 | | 2 1 | 3 2 | 14 | | 0.923967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198059 Printed all double excitations greater than 0.027799 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= 0.314641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157738 4.292263 2 0.252836 6.880027 3 0.314641 8.561823 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 -7.724920097146962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.0061 % / 1.7469 % ||T1||/||T2|| : 7.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.763764 | | 2 1 | 2 2 | 13 | | 0.552868 | | 2 1 | 3 2 | 14 | | 0.265186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8839 % Double Excitation Contribution (+/-): 0.0045 % / 2.1115 % ||T1||/||T2|| : 6.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.617350 | | 2 1 | 2 2 | 13 | | 0.716013 | | 2 1 | 3 2 | 14 | | 0.204103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0680 % Double Excitation Contribution (+/-): 0.0043 % / 1.9277 % ||T1||/||T2|| : 7.1246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.313859 | | 2 1 | 3 2 | 14 | | 0.923967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198059 Printed all double excitations greater than 0.027799 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= 0.252836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157737 4.292243 2 0.252835 6.879999 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.786725999127629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.0061 % / 1.7469 % ||T1||/||T2|| : 7.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.763768 | | 2 1 | 2 2 | 13 | | 0.552864 | | 2 1 | 3 2 | 14 | | 0.265185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8839 % Double Excitation Contribution (+/-): 0.0045 % / 2.1115 % ||T1||/||T2|| : 6.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.617346 | | 2 1 | 2 2 | 13 | | 0.716016 | | 2 1 | 3 2 | 14 | | 0.204104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035917 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046958 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040265 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029093 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157736 4.292214 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.881825342877363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.0061 % / 1.7469 % ||T1||/||T2|| : 7.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.763768 | | 2 1 | 2 2 | 13 | | 0.552864 | | 2 1 | 3 2 | 14 | | 0.265185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.335283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1717430378 4.6733657859 2 0.2587022808 7.0396471598 3 0.3352561234 9.1227831819 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.867818277898352 @@ 3 2 -7.780859034823081 @@ 3 3 -7.704305192281793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4237 % Double Excitation Contribution : 9.5763 % ||T1||/||T2|| : 3.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.800889 | | 3 1 | 2 2 | 13 | | 0.483528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2121 % Double Excitation Contribution : 8.7879 % ||T1||/||T2|| : 3.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.512826 | | 3 1 | 2 2 | 13 | | 0.779632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191010 Printed all double excitations greater than 0.059289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0864 % Double Excitation Contribution : 8.9136 % ||T1||/||T2|| : 3.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.937530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059711 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= 0.335256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171743 4.673366 2 0.258702 7.039647 3 0.335256 9.122783 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 -7.704305191810991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4237 % Double Excitation Contribution : 9.5763 % ||T1||/||T2|| : 3.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.800889 | | 3 1 | 2 2 | 13 | | 0.483528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100656 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116912 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106926 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083921 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118245 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067486 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071197 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076154 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2121 % Double Excitation Contribution : 8.7879 % ||T1||/||T2|| : 3.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.512826 | | 3 1 | 2 2 | 13 | | 0.779632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076861 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070743 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096060 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107186 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107735 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076863 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191010 Printed all double excitations greater than 0.059289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0864 % Double Excitation Contribution : 8.9136 % ||T1||/||T2|| : 3.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.937530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.100609 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.133158 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.114754 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.112604 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.134195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.190878 Printed all double excitations greater than 0.059711 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= 0.258702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171746 4.673442 2 0.258704 7.039705 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.780856896190681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4237 % Double Excitation Contribution : 9.5763 % ||T1||/||T2|| : 3.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.800898 | | 3 1 | 2 2 | 13 | | 0.483514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2120 % Double Excitation Contribution : 8.7880 % ||T1||/||T2|| : 3.2217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.512812 | | 3 1 | 2 2 | 13 | | 0.779641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076859 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070741 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.096061 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.107187 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.107737 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.076864 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.116673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191010 Printed all double excitations greater than 0.059289 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171749 4.673526 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.867812378672959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4237 % Double Excitation Contribution : 9.5763 % ||T1||/||T2|| : 3.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.800898 | | 3 1 | 2 2 | 13 | | 0.483514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.100657 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.116913 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.106927 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.083922 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.118246 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067485 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.071195 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076152 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061891 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.314664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1577377640 4.2922629010 2 0.2528363583 6.8800272874 3 0.3146412190 8.5618230977 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.881823551642939 @@ 3 2 -7.786724957379957 @@ 3 3 -7.724920096689488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.0061 % / 1.7469 % ||T1||/||T2|| : 7.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.763764 | | 3 1 | 2 2 | 13 | | 0.552868 | | 3 1 | 3 2 | 14 | | 0.265186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8839 % Double Excitation Contribution (+/-): 0.0045 % / 2.1115 % ||T1||/||T2|| : 6.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.617350 | | 3 1 | 2 2 | 13 | | 0.716013 | | 3 1 | 3 2 | 14 | | 0.204103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0680 % Double Excitation Contribution (+/-): 0.0043 % / 1.9277 % ||T1||/||T2|| : 7.1246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.313859 | | 3 1 | 3 2 | 14 | | 0.923967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198059 Printed all double excitations greater than 0.027799 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= 0.314641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157738 4.292263 2 0.252836 6.880027 3 0.314641 8.561823 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 -7.724920097146962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.0061 % / 1.7469 % ||T1||/||T2|| : 7.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.763764 | | 3 1 | 2 2 | 13 | | 0.552868 | | 3 1 | 3 2 | 14 | | 0.265186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041271 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043696 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8839 % Double Excitation Contribution (+/-): 0.0045 % / 2.1115 % ||T1||/||T2|| : 6.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.617350 | | 3 1 | 2 2 | 13 | | 0.716013 | | 3 1 | 3 2 | 14 | | 0.204103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035918 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046959 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040264 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0680 % Double Excitation Contribution (+/-): 0.0043 % / 1.9277 % ||T1||/||T2|| : 7.1246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.313859 | | 3 1 | 3 2 | 14 | | 0.923967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029584 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.053728 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.058048 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049121 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.036352 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.056840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198059 Printed all double excitations greater than 0.027799 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= 0.252836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157737 4.292243 2 0.252835 6.879999 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.786725999127629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.0061 % / 1.7469 % ||T1||/||T2|| : 7.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.763768 | | 3 1 | 2 2 | 13 | | 0.552864 | | 3 1 | 3 2 | 14 | | 0.265185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8839 % Double Excitation Contribution (+/-): 0.0045 % / 2.1115 % ||T1||/||T2|| : 6.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.617346 | | 3 1 | 2 2 | 13 | | 0.716016 | | 3 1 | 3 2 | 14 | | 0.204104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037206 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046411 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038728 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.035917 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046958 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.040265 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.048099 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.040975 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033502 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.047274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029093 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157736 4.292214 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.881825342877363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2470 % Double Excitation Contribution (+/-): 0.0061 % / 1.7469 % ||T1||/||T2|| : 7.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.763768 | | 3 1 | 2 2 | 13 | | 0.552864 | | 3 1 | 3 2 | 14 | | 0.265185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.041272 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.049953 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.043697 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.036487 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.051924 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027337 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031901 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030442 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026480 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.694847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3313982942 9.0178063093 2 0.5717507169 15.5581284298 3 0.6916652924 18.8211700149 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.708163021485333 @@ 4 2 -7.467810598761631 @@ 4 3 -7.347896023305826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7890 % Double Excitation Contribution : 9.2110 % ||T1||/||T2|| : 3.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.949531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112815 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132869 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121794 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096319 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190567 Printed all double excitations greater than 0.060699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3594 % Double Excitation Contribution : 98.6406 % ||T1||/||T2|| : 0.1174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.032797 | | 4 1 | 3 2 | 7 | | -0.110874 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.390216 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374642 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.284680 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374642 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.303157 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244779 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.284680 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9056 Printed all single excitations greater than 0.023319 Printed all double excitations greater than 0.198636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7253 % Double Excitation Contribution : 96.2747 % ||T1||/||T2|| : 0.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.061155 | | 4 1 | 3 2 | 7 | | -0.181106 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.518557 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.506476 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.295645 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.295650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8584 Printed all single excitations greater than 0.038602 Printed all double excitations greater than 0.196239 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= 0.691665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331398 9.017809 2 0.571753 15.558202 3 0.691668 18.821241 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.347893413258483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7890 % Double Excitation Contribution : 9.2110 % ||T1||/||T2|| : 3.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.949531 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112815 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132869 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121794 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096319 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190567 Printed all double excitations greater than 0.060699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3594 % Double Excitation Contribution : 98.6406 % ||T1||/||T2|| : 0.1174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.032797 | | 4 1 | 3 2 | 7 | | -0.110875 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.390215 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374642 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.284680 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374641 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.303157 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244779 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.284679 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9056 Printed all single excitations greater than 0.023319 Printed all double excitations greater than 0.198636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7253 % Double Excitation Contribution : 96.2747 % ||T1||/||T2|| : 0.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.061155 | | 4 1 | 3 2 | 7 | | -0.181106 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.518558 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.506475 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.295645 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.295649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8584 Printed all single excitations greater than 0.038602 Printed all double excitations greater than 0.196239 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= 0.571753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331401 9.017890 2 0.571852 15.560888 Converged root to diff. -0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.467709170436817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7891 % Double Excitation Contribution : 9.2109 % ||T1||/||T2|| : 3.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.949532 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112817 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132871 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121796 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096320 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190567 Printed all double excitations greater than 0.060699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3598 % Double Excitation Contribution : 98.6402 % ||T1||/||T2|| : 0.1174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.032783 | | 4 1 | 3 2 | 7 | | -0.110897 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.390197 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374621 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.284707 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374621 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.303145 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.244787 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.284707 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.244787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9056 Printed all single excitations greater than 0.023322 Printed all double excitations greater than 0.198636 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331407 9.018053 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.708153943275081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7956 % Double Excitation Contribution : 9.2044 % ||T1||/||T2|| : 3.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.949567 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.112741 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.132807 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.121749 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.096289 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.136418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.190573 Printed all double excitations greater than 0.060677 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.677082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3312657477 9.0141995351 2 0.5641830007 15.3522003980 3 0.6737902594 18.3347656252 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.708295568000732 @@ 4 2 -7.475378314912658 @@ 4 3 -7.365771056268152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7976 % Double Excitation Contribution (+/-): 0.0039 % / 2.1985 % ||T1||/||T2|| : 6.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0077 % / 99.9923 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.392359 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.379105 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.296878 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.379105 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.316801 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262018 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.296878 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 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 : 18.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5739 % Double Excitation Contribution (+/-): 0.0047 % / 99.4214 % ||T1||/||T2|| : 0.0760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.017306 | | 4 1 | 2 2 | 6 | | 0.053106 | | 4 1 | 3 2 | 7 | | 0.051161 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520067 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.355662 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.237185 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520067 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.355662 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.237185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.015151 Printed all double excitations greater than 0.199425 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= 0.673790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331266 9.014197 2 0.564186 15.352279 3 0.673793 18.334841 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.365768279870293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7976 % Double Excitation Contribution (+/-): 0.0039 % / 2.1985 % ||T1||/||T2|| : 6.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0077 % / 99.9923 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.392359 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.379105 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.296878 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.379105 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.316801 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262018 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.296878 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 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 : 18.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5739 % Double Excitation Contribution (+/-): 0.0047 % / 99.4214 % ||T1||/||T2|| : 0.0760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.017306 | | 4 1 | 2 2 | 6 | | 0.053106 | | 4 1 | 3 2 | 7 | | 0.051161 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.520067 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.355662 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.237185 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.520067 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.355662 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.237185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.015151 Printed all double excitations greater than 0.199425 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= 0.564186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331263 9.014123 2 0.564279 15.354809 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.475282439135825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7976 % Double Excitation Contribution (+/-): 0.0039 % / 2.1985 % ||T1||/||T2|| : 6.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0078 % / 99.9922 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.392343 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.379086 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.296905 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.379086 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.316792 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.262031 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.296905 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.262031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 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= 0.331263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331258 9.013977 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.708303729742617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7976 % Double Excitation Contribution (+/-): 0.0039 % / 2.1985 % ||T1||/||T2|| : 6.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.057491 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.067984 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.061414 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.049456 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.070607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9861117395 Total MP2 energy: -8.0288140152 Total CC2 energy: -8.0289501644 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1439511 | 3.91711 | 31593.604 | 95.91 | | ^1A1 | 2 | 0.2415803 | 6.57374 | 53020.757 | 96.45 | | ^1A1 | 3 | 0.2599085 | 7.07247 | 57043.314 | 95.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1252894 | 3.40930 | 27497.848 | 99.48 | | ^3A1 | 2 | 0.2166052 | 5.89413 | 47539.350 | 99.32 | | ^3A1 | 3 | 0.2575552 | 7.00843 | 56526.842 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1801447 | 4.90199 | 39537.185 | 95.32 | | ^1B1 | 2 | 0.2652436 | 7.21765 | 58214.244 | 95.57 | | ^1B1 | 3 | 0.3441077 | 9.36365 | 75522.921 | 96.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1633845 | 4.44592 | 35858.763 | 99.40 | | ^3B1 | 2 | 0.2581268 | 7.02399 | 56652.287 | 99.00 | | ^3B1 | 3 | 0.3206665 | 8.72578 | 70378.155 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1801447 | 4.90199 | 39537.185 | 95.32 | | ^1B2 | 2 | 0.2652436 | 7.21765 | 58214.244 | 95.57 | | ^1B2 | 3 | 0.3441077 | 9.36365 | 75522.921 | 96.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1633845 | 4.44592 | 35858.763 | 99.40 | | ^3B2 | 2 | 0.2581268 | 7.02399 | 56652.287 | 99.00 | | ^3B2 | 3 | 0.3206665 | 8.72578 | 70378.155 | 99.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3390603 | 9.22630 | 74415.130 | 95.42 | | ^1A2 | 2 | 0.6789600 | 18.47544 | 149014.486 | 0.07 | | ^1A2 | 3 | 0.7648643 | 20.81302 | 167868.309 | 10.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3397680 | 9.24556 | 74570.452 | 99.19 | | ^3A2 | 2 | 0.6787031 | 18.46845 | 148958.121 | 0.00 | | ^3A2 | 3 | 0.7661852 | 20.84896 | 168158.210 | 7.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8849991136 2 ^1A1 -7.7873698176 3 ^1A1 -7.7690416975 1 ^3A1 -7.9036607509 2 ^3A1 -7.8123449479 3 ^3A1 -7.7713949206 1 ^1B1 -7.8488054909 2 ^1B1 -7.7637065499 3 ^1B1 -7.6848424152 1 ^3B1 -7.8655656191 2 ^3B1 -7.7708233493 3 ^3B1 -7.7082836908 1 ^1B2 -7.8488054909 2 ^1B2 -7.7637065499 3 ^1B2 -7.6848424152 1 ^3B2 -7.8655656191 2 ^3B2 -7.7708233493 3 ^3B2 -7.7082836908 1 ^1A2 -7.6898898812 2 ^1A2 -7.3499902015 3 ^1A2 -7.2640858627 1 ^3A2 -7.6891821797 2 ^3A2 -7.3502470192 3 ^3A2 -7.2627649760 Total SCF energy: -7.9861117395 Total RSTAR energy: -8.0289501644 Total CCSD energy: -8.0394728247 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1354289 | 3.68521 | 29723.208 | 90.92 | | ^1A1 | 2 | 0.2339267 | 6.36547 | 51340.983 | 91.94 | | ^1A1 | 3 | 0.2542066 | 6.91731 | 55791.905 | 91.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1221218 | 3.32310 | 26802.640 | 98.71 | | ^3A1 | 2 | 0.2135381 | 5.81067 | 46866.192 | 98.45 | | ^3A1 | 3 | 0.2520805 | 6.85946 | 55325.272 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1718665 | 4.67673 | 37720.340 | 90.53 | | ^1B1 | 2 | 0.2587859 | 7.04192 | 56796.931 | 91.31 | | ^1B1 | 3 | 0.3352832 | 9.12352 | 73586.150 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1577914 | 4.29372 | 34631.218 | 98.27 | | ^3B1 | 2 | 0.2528741 | 6.88105 | 55499.441 | 97.91 | | ^3B1 | 3 | 0.3146641 | 8.56245 | 69060.789 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1718665 | 4.67673 | 37720.340 | 90.53 | | ^1B2 | 2 | 0.2587859 | 7.04192 | 56796.931 | 91.31 | | ^1B2 | 3 | 0.3352832 | 9.12352 | 73586.150 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1577914 | 4.29372 | 34631.218 | 98.27 | | ^3B2 | 2 | 0.2528741 | 6.88105 | 55499.441 | 97.91 | | ^3B2 | 3 | 0.3146641 | 8.56245 | 69060.789 | 98.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3314499 | 9.01921 | 72744.847 | 90.89 | | ^1A2 | 2 | 0.5750751 | 15.64859 | 126214.403 | 1.41 | | ^1A2 | 3 | 0.6948475 | 18.90776 | 152501.398 | 4.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3312832 | 9.01468 | 72708.265 | 97.82 | | ^3A2 | 2 | 0.5676068 | 15.44537 | 124575.281 | 0.00 | | ^3A2 | 3 | 0.6770825 | 18.42435 | 148602.427 | 0.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9040439214 2 ^1A1 -7.8055460922 3 ^1A1 -7.7852662000 1 ^3A1 -7.9173510100 2 ^3A1 -7.8259347406 3 ^3A1 -7.7873923370 1 ^1B1 -7.8676063079 2 ^1B1 -7.7806869656 3 ^1B1 -7.7041896508 1 ^3B1 -7.8816813854 2 ^3B1 -7.7865987610 3 ^3B1 -7.7248087141 1 ^1B2 -7.8676063079 2 ^1B2 -7.7806869656 3 ^1B2 -7.7041896508 1 ^3B2 -7.8816813854 2 ^3B2 -7.7865987610 3 ^3B2 -7.7248087141 1 ^1A2 -7.7080229130 2 ^1A2 -7.4643976845 3 ^1A2 -7.3446253247 1 ^3A2 -7.7081895890 2 ^3A2 -7.4718660733 3 ^3A2 -7.3623903394 Total SCF energy: -7.9861117395 Total RSTAR energy: -8.0394728247 Total CC3 energy: -8.0395613157 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1351804 | 3.67844 | 29668.660 | 90.77 | | ^1A1 | 2 | 0.2339147 | 6.36514 | 51338.350 | 91.88 | | ^1A1 | 3 | 0.2541084 | 6.91464 | 55770.351 | 91.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1220885 | 3.32220 | 26795.332 | 98.69 | | ^3A1 | 2 | 0.2135596 | 5.81125 | 46870.914 | 98.44 | | ^3A1 | 3 | 0.2520295 | 6.85807 | 55314.086 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1717489 | 4.67353 | 37694.534 | 90.42 | | ^1B1 | 2 | 0.2587044 | 7.03971 | 56779.057 | 91.21 | | ^1B1 | 3 | 0.3352561 | 9.12278 | 73580.214 | 91.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1577360 | 4.29221 | 34619.044 | 98.25 | | ^3B1 | 2 | 0.2528353 | 6.88000 | 55490.937 | 97.88 | | ^3B1 | 3 | 0.3146412 | 8.56182 | 69055.765 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1717489 | 4.67353 | 37694.534 | 90.42 | | ^1B2 | 2 | 0.2587044 | 7.03971 | 56779.057 | 91.21 | | ^1B2 | 3 | 0.3352561 | 9.12278 | 73580.214 | 91.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1577360 | 4.29221 | 34619.044 | 98.25 | | ^3B2 | 2 | 0.2528353 | 6.88000 | 55490.937 | 97.88 | | ^3B2 | 3 | 0.3146412 | 8.56182 | 69055.765 | 98.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3314074 | 9.01805 | 72735.510 | 90.80 | | ^1A2 | 2 | 0.5718521 | 15.56089 | 125507.038 | 1.36 | | ^1A2 | 3 | 0.6916679 | 18.82124 | 151803.557 | 3.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3312576 | 9.01398 | 72702.636 | 97.80 | | ^3A2 | 2 | 0.5642789 | 15.35481 | 123844.897 | 0.00 | | ^3A2 | 3 | 0.6737930 | 18.33484 | 147880.477 | 0.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9043809552 2 ^1A1 -7.8056465798 3 ^1A1 -7.7854528970 1 ^3A1 -7.9174728002 2 ^3A1 -7.8260017169 3 ^3A1 -7.7875317928 1 ^1B1 -7.8678123787 2 ^1B1 -7.7808568962 3 ^1B1 -7.7043051918 1 ^3B1 -7.8818253429 2 ^3B1 -7.7867259991 3 ^3B1 -7.7249200971 1 ^1B2 -7.8678123787 2 ^1B2 -7.7808568962 3 ^1B2 -7.7043051918 1 ^3B2 -7.8818253429 2 ^3B2 -7.7867259991 3 ^3B2 -7.7249200971 1 ^1A2 -7.7081539433 2 ^1A2 -7.4677091704 3 ^1A2 -7.3478934133 1 ^3A2 -7.7083037297 2 ^3A2 -7.4752824391 3 ^3A2 -7.3657682799 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 614.587 104.155 Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 15 seconds Total wall time used in DALTON: 1 minute 44 seconds Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare065.cluster