************************************************************************ *************** 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) : Thu Jan 16 08:49:36 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/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=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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: 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" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.02801329 Isotope 1 1 : 0.00000000 0.00000000 -0.97198671 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9719867132 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.274314 0.000000 1.000000 0.000000 IC 0.274314 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1842338.70 MHz ( 61.453804 cm-1) @ Nuclear repulsion energy : 17.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.49576084 -1.26009828 -4.20323542 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.886218 -10.749217 -8.079595 -2.675813 -0.598615 -0.234329 -0.222224 -0.024543 -0.005593 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:49:36 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -457.621107431 3.17D+00 -4.58D+02 5 2 2 0 Virial theorem: -V/T = 1.994717 @ MULPOP H 0.45; Cl -0.45; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.058197052 7.21D-01 -4.37D-01 5 2 2 0 Virial theorem: -V/T = 1.983799 @ MULPOP H -0.06; Cl 0.06; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -458.082149358 1.55D-01 -2.40D-02 5 2 2 0 Virial theorem: -V/T = 1.986584 @ MULPOP H -0.07; Cl 0.07; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -458.084464448 3.48D-02 -2.32D-03 5 2 2 0 Virial theorem: -V/T = 1.986244 @ MULPOP H -0.05; Cl 0.05; ----------------------------------------------------------------------------- @ 5 -458.084624311 6.27D-03 -1.60D-04 5 2 2 0 Virial theorem: -V/T = 1.986247 @ MULPOP H -0.04; Cl 0.04; ----------------------------------------------------------------------------- @ 6 -458.084630632 1.36D-03 -6.32D-06 5 2 2 0 Virial theorem: -V/T = 1.986244 @ MULPOP H -0.04; Cl 0.04; ----------------------------------------------------------------------------- @ 7 -458.084630896 2.47D-04 -2.64D-07 5 2 2 0 Virial theorem: -V/T = 1.986246 @ MULPOP H -0.04; Cl 0.04; ----------------------------------------------------------------------------- @ 8 -458.084630903 4.70D-05 -6.72D-09 5 2 2 0 Virial theorem: -V/T = 1.986246 @ MULPOP H -0.04; Cl 0.04; ----------------------------------------------------------------------------- @ 9 -458.084630903 3.02D-06 -2.27D-10 5 2 2 0 Virial theorem: -V/T = 1.986246 @ MULPOP H -0.04; Cl 0.04; ----------------------------------------------------------------------------- @ 10 -458.084630903 3.78D-07 -8.53D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -458.084630903094 3.78D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.83713496 -10.67244236 -8.18302903 -1.32693607 -0.70918669 0.14399084 0.32720941 0.46645579 0.64301242 0.69132295 1.13639647 1.49743215 1.58638451 1.97811972 2.19242898 2.35361123 2.91111267 3.60178799 3.86467442 4.38197410 4.38875966 4.47611948 6.30077263 8.82134799 12.97816750 2 B1 -8.09318680 -0.50492683 0.41578087 0.60716331 1.29401849 1.70940687 2.08057146 2.39060501 2.97598277 4.15909336 4.34310844 6.15696239 3 B2 -8.09318680 -0.50492683 0.41578087 0.60716331 1.29401849 1.70940687 2.08057146 2.39060501 2.97598277 4.15909336 4.34310844 6.15696239 4 A2 0.64301242 2.19242898 2.35361123 4.38875966 E(LUMO) : 0.14399084 au (symmetry 1) - E(HOMO) : -0.50492683 au (symmetry 2) ------------------------------------------ gap : 0.64891767 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.084630903094 @ Nuclear repulsion: 17.000000000000 @ Electronic energy: -475.084630903094 @ Final gradient norm: 0.000000377588 Date and time (Linux) : Thu Jan 16 08:49:36 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0002 -0.1637 -0.2930 1.4226 1.0438 0.1780 0.5635 2 H :s -0.0008 0.0427 0.0913 -0.6552 -0.3333 -1.1304 1.9652 3 H :s 0.0000 0.0659 0.1206 -0.5783 -0.4895 -4.8400 1.5894 4 H :pz -0.0001 -0.0235 -0.0384 0.0912 0.0781 0.0748 0.0245 5 H :pz -0.0002 -0.0146 -0.0202 0.0109 0.0117 -0.3273 -0.1075 6 H :dxx 0.0000 0.0019 0.0034 -0.0183 -0.0206 -0.0379 -0.0445 7 H :dyy 0.0000 0.0019 0.0034 -0.0183 -0.0206 -0.0379 -0.0445 8 H :dzz -0.0000 -0.0052 -0.0072 0.0081 0.0060 -0.0228 -0.0636 9 Cl :s 1.0001 0.0030 0.0026 -0.0010 -0.0009 0.0061 -0.0197 10 Cl :s 0.0003 -0.9789 0.0640 -0.0220 -0.0140 0.0854 -0.1342 11 Cl :s -0.0003 0.0313 0.0220 0.9367 -0.3723 0.4947 -0.3556 12 Cl :s 0.0000 0.0430 0.0813 -0.1842 -0.1939 -0.6774 -0.0962 13 Cl :s -0.0002 -0.0210 -0.0403 -0.0617 0.0080 7.1905 -2.6949 14 Cl :pz -0.0003 0.0275 0.9747 0.1427 0.1625 0.0804 -0.1497 15 Cl :pz -0.0005 -0.0478 -0.0572 -0.1108 -0.5010 0.1967 -0.8674 16 Cl :pz 0.0003 -0.0028 -0.0160 -0.0303 -0.1001 -0.1376 0.3589 17 Cl :pz 0.0002 0.0179 0.0212 0.0030 -0.0271 -1.3423 2.4434 18 Cl :dxx 0.0002 -0.0006 0.0009 -0.0125 -0.0220 -0.0830 -0.0512 19 Cl :dyy 0.0002 -0.0006 0.0009 -0.0125 -0.0220 -0.0830 -0.0512 20 Cl :dzz 0.0001 0.0015 0.0051 0.0240 0.0303 -0.0830 0.0348 21 Cl :dxx 0.0001 0.0039 0.0100 -0.0247 -0.0525 -0.5766 -0.0478 22 Cl :dyy 0.0001 0.0039 0.0100 -0.0247 -0.0525 -0.5766 -0.0478 23 Cl :dzz 0.0001 0.0038 0.0094 0.0120 0.0030 -0.4358 -0.0925 24 Cl :fxxz -0.0000 0.0025 0.0030 -0.0129 -0.0178 -0.0534 0.0580 25 Cl :fyyz -0.0000 0.0025 0.0030 -0.0129 -0.0178 -0.0534 0.0580 26 Cl :fzzz 0.0000 0.0029 0.0034 -0.0211 -0.0283 -0.0563 0.0711 Orbital 8 9 10 11 12 13 14 1 H :s 0.2762 -0.0000 -0.3679 -1.4529 2.6570 -0.8075 -1.5703 2 H :s 2.6636 0.0000 -2.3956 6.7295 -1.9645 1.3251 2.3696 3 H :s 3.1618 0.0000 -5.7682 1.5398 -3.1234 -2.5196 -3.0899 4 H :pz 0.1369 0.0000 0.2209 -0.3493 -0.1078 -0.0022 0.4218 5 H :pz 0.4894 0.0000 -0.8000 -2.6993 -2.3542 1.2463 -0.4935 6 H :dxx -0.0570 0.0170 -0.1199 -0.0112 0.2112 -0.0778 -0.2717 7 H :dyy -0.0570 -0.0170 -0.1199 -0.0112 0.2112 -0.0778 -0.2717 8 H :dzz 0.0094 0.0000 -0.0472 -0.3108 0.1871 -0.0926 -0.1895 9 Cl :s -0.0231 -0.0000 0.0206 -0.0259 0.0949 0.0223 0.0493 10 Cl :s -0.2635 -0.0000 0.1892 -0.1680 0.8467 0.4638 0.4731 11 Cl :s -0.4053 -0.0000 0.0449 -0.4155 2.3432 1.9203 1.5229 12 Cl :s 0.8795 -0.0000 -1.9810 1.1663 -1.3252 -3.1860 -2.7649 13 Cl :s -9.7033 -0.0000 15.0853 -4.0544 7.1849 11.3288 11.0210 14 Cl :pz 1.2529 0.0000 0.5267 1.4739 2.1640 -2.3518 3.7539 15 Cl :pz 4.5952 0.0000 2.0452 5.5734 7.3043 -7.4637 12.2065 16 Cl :pz -1.5400 -0.0000 -0.8043 -1.9573 -3.0884 3.6282 -5.4953 17 Cl :pz -1.0056 -0.0000 -3.3374 -0.2003 -3.4527 2.1046 -6.1705 18 Cl :dxx 0.1689 -0.0940 -0.2385 0.0635 -0.3914 -0.4961 -0.0522 19 Cl :dyy 0.1689 0.0940 -0.2385 0.0635 -0.3914 -0.4961 -0.0522 20 Cl :dzz 0.2894 0.0000 -0.1672 -0.2120 0.0059 -0.5534 -0.7288 21 Cl :dxx 0.8587 -0.4467 -1.6714 0.3878 -1.0585 -2.4449 -2.1283 22 Cl :dyy 0.8587 0.4467 -1.6714 0.3878 -1.0585 -2.4449 -2.1283 23 Cl :dzz 1.1163 0.0000 -0.9618 -1.2951 -2.6031 -1.7631 -1.6196 24 Cl :fxxz -0.1548 0.0178 -0.1998 -0.0980 -0.1900 0.3842 -0.7646 25 Cl :fyyz -0.1548 -0.0178 -0.1998 -0.0980 -0.1900 0.3842 -0.7646 26 Cl :fzzz -0.1790 -0.0000 -0.2178 0.0538 -0.2270 0.4279 -0.7613 Orbital 15 6 H :dxx -0.0706 7 H :dyy 0.0706 18 Cl :dxx -0.5806 19 Cl :dyy 0.5806 21 Cl :dxx 0.4472 22 Cl :dyy -0.4472 24 Cl :fxxz -0.0243 25 Cl :fyyz 0.0243 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0066 -0.0338 -0.0777 -0.1005 0.3518 -0.0592 0.1350 2 H :px 0.0060 -0.0454 -0.3464 -0.3742 5.8970 0.7305 0.7495 3 H :dxz 0.0042 -0.0122 -0.0560 -0.1106 0.3813 -0.0652 0.3567 4 Cl :px 1.0044 0.0248 -1.0839 0.3518 -2.4723 -4.1515 -0.9653 5 Cl :px 0.0156 -0.9276 -4.3353 1.3075 -8.7045 -13.2189 -3.1667 6 Cl :px -0.0127 -0.0122 1.6339 -0.3205 2.1961 6.3414 1.0070 7 Cl :px -0.0085 -0.0120 3.1547 -0.6052 2.5850 5.6968 1.2260 8 Cl :dxz 0.0013 0.0082 -0.0236 0.0997 0.3781 -0.2119 1.3746 9 Cl :dxz 0.0032 0.0013 -0.0822 0.7105 2.9242 0.5355 -0.6059 10 Cl :fxxx -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553 11 Cl :fxyy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553 12 Cl :fxzz -0.0025 -0.0004 0.2113 -0.0320 -0.1526 0.7549 0.0937 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.5679 -0.1956 0.4734 4.1082 2 H :px 0.0000 -4.9710 -1.5908 -1.0842 3.5786 3 H :dxz 0.0000 -0.3585 -1.7579 -0.7696 2.1014 4 Cl :px -0.0000 2.8381 -0.6463 3.2451 -1.8240 5 Cl :px 0.0000 9.5501 -3.2014 12.9137 -6.9358 6 Cl :px 0.0000 -2.9194 2.3582 -3.6702 -1.3912 7 Cl :px -0.0000 -3.1622 1.5296 -5.0567 2.2969 8 Cl :dxz -0.0000 -0.3376 -0.4173 0.1843 2.9772 9 Cl :dxz 0.0000 -2.5114 -0.3088 -0.3285 1.2868 10 Cl :fxxx -0.2041 -0.3992 0.4749 -0.9608 0.3790 11 Cl :fxyy 0.6124 -0.3992 0.4749 -0.9608 0.3790 12 Cl :fxzz -0.0000 0.8866 0.1133 -1.2203 -0.6676 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0066 -0.0338 -0.0777 -0.1005 0.3518 -0.0592 0.1350 2 H :py 0.0060 -0.0454 -0.3464 -0.3742 5.8970 0.7305 0.7495 3 H :dyz 0.0042 -0.0122 -0.0560 -0.1106 0.3813 -0.0652 0.3567 4 Cl :py 1.0044 0.0248 -1.0839 0.3518 -2.4723 -4.1515 -0.9653 5 Cl :py 0.0156 -0.9276 -4.3353 1.3075 -8.7045 -13.2189 -3.1667 6 Cl :py -0.0127 -0.0122 1.6339 -0.3205 2.1961 6.3414 1.0070 7 Cl :py -0.0085 -0.0120 3.1547 -0.6052 2.5850 5.6968 1.2260 8 Cl :dyz 0.0013 0.0082 -0.0236 0.0997 0.3781 -0.2119 1.3746 9 Cl :dyz 0.0032 0.0013 -0.0822 0.7105 2.9242 0.5355 -0.6059 10 Cl :fxxy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553 11 Cl :fyyy -0.0017 0.0001 0.1839 -0.0363 0.0861 0.6905 0.1553 12 Cl :fyzz -0.0025 -0.0004 0.2113 -0.0320 -0.1526 0.7549 0.0937 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.5679 -0.1956 0.4734 4.1082 2 H :py 0.0000 -4.9710 -1.5908 -1.0842 3.5786 3 H :dyz 0.0000 -0.3585 -1.7579 -0.7696 2.1014 4 Cl :py 0.0000 2.8381 -0.6463 3.2451 -1.8240 5 Cl :py 0.0000 9.5501 -3.2014 12.9137 -6.9358 6 Cl :py -0.0000 -2.9194 2.3582 -3.6702 -1.3912 7 Cl :py -0.0000 -3.1622 1.5296 -5.0567 2.2969 8 Cl :dyz 0.0000 -0.3376 -0.4173 0.1843 2.9772 9 Cl :dyz 0.0000 -2.5114 -0.3088 -0.3285 1.2868 10 Cl :fxxy 0.6124 -0.3992 0.4749 -0.9608 0.3790 11 Cl :fyyy -0.2041 -0.3992 0.4749 -0.9608 0.3790 12 Cl :fyzz -0.0000 0.8866 0.1133 -1.2203 -0.6676 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0340 -0.1412 0.1537 1.9648 2 Cl :dxy 0.1880 -1.1612 -0.0331 -1.0615 3 Cl :dxy 0.8935 0.8943 -0.0391 -0.2369 4 Cl :fxyz -0.0355 -0.0486 1.0908 1.1324 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:49:36 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -458.3393092755358111 Iter. 1: Coupled cluster CC2 energy : -458.3392988658544596 Iter. 2: Coupled cluster CC2 energy : -458.3400741317497022 Iter. 3: Coupled cluster CC2 energy : -458.3400928273258046 Iter. 4: Coupled cluster CC2 energy : -458.3400684437575592 Iter. 5: Coupled cluster CC2 energy : -458.3400703919190846 Iter. 6: Coupled cluster CC2 energy : -458.3400705893568556 Iter. 7: Coupled cluster CC2 energy : -458.3400705548033329 Iter. 8: Coupled cluster CC2 energy : -458.3400705477970973 CC2 energy converged to within 0.10D-07 is -458.340070547797 Final 2-norm of the CC vector function: 3.22596138D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0846309031 Total MP2 energy: -458.3393092755 Total CC2 energy: -458.3400705478 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5748916991 15.6435989027 2 0.6216799376 16.9167716389 3 0.6634754660 18.0540858184 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.765178848721462 @@ 1 2 -457.718390610151005 @@ 1 3 -457.676595081827088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0476 % Double Excitation Contribution : 3.9524 % ||T1||/||T2|| : 4.9296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.966367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.061292 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061906 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.048518 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061906 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.048518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196008 Printed all double excitations greater than 0.039761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9975 % Double Excitation Contribution : 2.0025 % ||T1||/||T2|| : 6.9956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.693979 | | 3 3 | 1 2 | 136 | | -0.693979 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042271 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2575 % Double Excitation Contribution : 2.7425 % ||T1||/||T2|| : 5.9550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.641779 | | 2 2 | 1 2 | 116 | | 0.497285 | | 3 3 | 1 2 | 136 | | 0.497285 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.047604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033121 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5545015962 15.0887559801 2 0.5750902251 15.6490010717 3 0.6019342220 16.3794633833 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.785568951566233 @@ 1 2 -457.764980322656754 @@ 1 3 -457.738136325820165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1089 % Double Excitation Contribution (+/-): 0.2344 % / 0.6567 % ||T1||/||T2|| : 10.5464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.848920 | | 1 1 | 3 5 | 87 | | 0.217026 | | 2 2 | 1 2 | 116 | | -0.325370 | | 3 3 | 1 2 | 136 | | -0.325370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.023809 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.019803 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.025402 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.020994 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.019803 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.025402 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.020994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3578 % Double Excitation Contribution (+/-): 0.2030 % / 0.4392 % ||T1||/||T2|| : 12.4384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.368918 | | 1 1 | 2 5 | 86 | | 0.284551 | | 2 2 | 1 2 | 116 | | 0.549976 | | 2 2 | 2 2 | 117 | | 0.254941 | | 3 3 | 1 2 | 136 | | 0.549976 | | 3 3 | 2 2 | 137 | | 0.254941 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.019518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3806 % Double Excitation Contribution (+/-): 0.1527 % / 0.4667 % ||T1||/||T2|| : 12.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.686887 | | 3 3 | 1 2 | 136 | | 0.686887 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.030649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015741 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3965924369 10.7918291740 2 0.5219296541 14.2024283484 3 0.6342316853 17.2583220663 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.943478110942578 @@ 2 2 -457.818140893693965 @@ 2 3 -457.705838862515748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3040 % Double Excitation Contribution : 2.6960 % ||T1||/||T2|| : 6.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.973185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.077440 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6729 % Double Excitation Contribution : 2.3271 % ||T1||/||T2|| : 6.4785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.933110 | | 1 2 | 3 2 | 74 | | 0.228847 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.049897 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.047536 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.037893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4477 % Double Excitation Contribution : 2.5523 % ||T1||/||T2|| : 6.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.271491 | | 1 2 | 3 2 | 74 | | 0.917708 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.050296 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.033430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.031952 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3838316413 10.4445902623 2 0.4833000830 13.1512642462 3 0.6115920957 16.6422674949 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.956238906537635 @@ 2 2 -457.856770464834028 @@ 2 3 -457.728478452131242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2156 % Double Excitation Contribution (+/-): 0.2143 % / 0.5700 % ||T1||/||T2|| : 11.2468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.967538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.029462 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.021080 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.028059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4277 % Double Excitation Contribution (+/-): 0.1377 % / 0.4346 % ||T1||/||T2|| : 13.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.874635 | | 1 2 | 3 2 | 74 | | 0.359638 | | 1 2 | 5 2 | 76 | | 0.214128 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.021337 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.016092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2770 % Double Excitation Contribution (+/-): 0.1836 % / 0.5394 % ||T1||/||T2|| : 11.7179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.425569 | | 1 2 | 3 2 | 74 | | 0.858396 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.017740 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.018285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017006 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3965924369 10.7918291740 2 0.5219296541 14.2024283484 3 0.6342316853 17.2583220663 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.943478110942578 @@ 3 2 -457.818140893693965 @@ 3 3 -457.705838862515805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3040 % Double Excitation Contribution : 2.6960 % ||T1||/||T2|| : 6.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.973185 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057743 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.077440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6729 % Double Excitation Contribution : 2.3271 % ||T1||/||T2|| : 6.4785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.933110 | | 1 3 | 3 2 | 82 | | 0.228847 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.037893 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.047536 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.049897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4477 % Double Excitation Contribution : 2.5523 % ||T1||/||T2|| : 6.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.271491 | | 1 3 | 3 2 | 82 | | 0.917708 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.033430 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.050296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.031952 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3838316413 10.4445902623 2 0.4833000830 13.1512642462 3 0.6115920957 16.6422674949 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.956238906537635 @@ 3 2 -457.856770464834028 @@ 3 3 -457.728478452131242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2156 % Double Excitation Contribution (+/-): 0.2143 % / 0.5700 % ||T1||/||T2|| : 11.2468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.967538 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.028059 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.029462 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.021080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4277 % Double Excitation Contribution (+/-): 0.1377 % / 0.4346 % ||T1||/||T2|| : 13.1810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.874635 | | 1 3 | 3 2 | 82 | | 0.359638 | | 1 3 | 5 2 | 84 | | 0.214128 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.016092 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.021337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2770 % Double Excitation Contribution (+/-): 0.1836 % / 0.5394 % ||T1||/||T2|| : 11.7179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.425569 | | 1 3 | 3 2 | 82 | | 0.858396 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.018285 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.017740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017006 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6216799439 16.9167718082 2 0.6241489995 16.9839582305 3 0.6965296776 18.9535366699 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.718390603931311 @@ 4 2 -457.715921548264930 @@ 4 3 -457.643540870231732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5785 % Double Excitation Contribution : 2.4215 % ||T1||/||T2|| : 6.3480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.692501 | | 3 2 | 1 2 | 31 | | 0.692486 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044888 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039471 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044889 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7081 % Double Excitation Contribution : 2.2919 % ||T1||/||T2|| : 6.5293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688547 | | 3 2 | 1 2 | 31 | | -0.688543 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.036632 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.036632 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.036632 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.036632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9291 % Double Excitation Contribution : 2.0709 % ||T1||/||T2|| : 6.8767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.690190 | | 3 2 | 2 2 | 32 | | 0.690185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009208 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009207 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010214 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010214 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.008181 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.009205 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.025505 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.010310 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.007030 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.025505 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.007030 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.008847 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.014087 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.021093 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.015375 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.021094 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015375 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.025506 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.021092 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.007030 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015375 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.008181 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.008847 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.009205 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.014087 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.025505 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.021093 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.010311 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.007030 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.015375 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.008772 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.009536 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.011762 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | -0.006271 | | 1 1 3 2 | 4 5 2 1 | 83 55 | 5483 | 0.006096 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | -0.007481 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | 0.007481 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.008772 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.008772 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.009536 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.009535 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.008772 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.009535 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.011762 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | -0.006271 | | 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | 0.007481 | | 1 1 3 2 | 4 12 2 2 | 83 83 | 8283 | 0.006096 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.011762 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.011762 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | -0.006271 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | 0.006271 | | 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | -0.007481 | | 1 1 3 2 | 17 20 1 2 | 75 91 | 9075 | 0.006096 | | 1 1 3 2 | 18 20 2 2 | 97 91 | 9097 | -0.006096 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.014093 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014093 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.008281 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.006127 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.012746 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011281 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008974 | | 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | 0.006846 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.009754 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.013037 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008820 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009918 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010572 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.008732 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.013037 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.006864 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.008820 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.017580 | | 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | -0.007000 | | 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | 0.006352 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009973 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007487 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.012746 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.007861 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.014094 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.013039 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008820 | | 2 1 3 1 | 6 11 2 4 | 56 74 | 14436 | -0.006098 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009918 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.014555 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.011200 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.012746 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.006313 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.006980 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.008770 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.008683 | | 2 1 3 1 | 2 21 1 4 | 42 84 | 15022 | 0.006798 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.012746 | | 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | 0.006191 | | 4 2 1 2 | 4 8 4 2 | 16 123 | 17336 | 0.006098 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009918 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010572 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014093 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.008281 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009918 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.008733 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.013038 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.006864 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.008820 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.006128 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.012747 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.006980 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.008770 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.008683 | | 4 3 1 3 | 2 8 1 1 | 2 133 | 17922 | -0.006798 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.012746 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.009754 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.014557 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.011200 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.012747 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.006313 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.017580 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009973 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007487 | | 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | -0.006191 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011281 | | 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | 0.007000 | | 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | -0.006352 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008974 | | 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | -0.006846 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.012746 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.007861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.005756 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6019348727 16.3794810907 2 0.6259691911 17.0334881622 3 0.6621190554 18.0171760085 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.738135675086312 @@ 4 2 -457.714101356711353 @@ 4 3 -457.677951492423688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3806 % Double Excitation Contribution (+/-): 0.1527 % / 0.4667 % ||T1||/||T2|| : 12.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686888 | | 3 2 | 1 2 | 31 | | 0.686884 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016663 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2758 % Double Excitation Contribution (+/-): 0.1594 % / 0.5648 % ||T1||/||T2|| : 11.7085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695402 | | 3 2 | 1 2 | 31 | | -0.695400 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021304 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5387 % Double Excitation Contribution (+/-): 0.1029 % / 0.3584 % ||T1||/||T2|| : 14.6895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.684215 | | 3 2 | 2 2 | 32 | | 0.684252 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004653 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004654 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005121 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.002805 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005120 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.002804 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004551 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.003709 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006295 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.003135 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004235 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.011581 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003307 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.002782 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.002983 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004309 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.003355 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003710 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003671 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.008511 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006708 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004235 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.011580 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003671 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.008510 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003307 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006708 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.002783 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004551 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.002984 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.003709 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006294 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004308 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.003134 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.003354 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003710 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.002995 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004699 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003559 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004594 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003560 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.004696 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.002994 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.004954 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.005970 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.004698 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.006080 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.004953 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.005661 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.002965 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003665 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003029 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004594 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.005071 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.005661 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.003291 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.002965 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003219 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004248 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003664 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003440 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004699 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003029 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005337 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.006884 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004046 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.002944 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004771 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006254 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005194 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003664 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003762 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005062 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003296 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.004208 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004334 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.003555 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.006338 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.003429 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003023 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004325 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.006775 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003298 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.003206 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004879 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003671 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.003795 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | -0.003335 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.003690 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004978 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004683 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004476 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.003175 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008180 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003853 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004206 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003017 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.003262 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003424 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004084 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.004104 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003298 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.002801 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | -0.003337 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.003694 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005062 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003296 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005336 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.006884 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004046 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004978 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004475 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.004209 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004334 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.003554 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.006337 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.003429 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003022 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004325 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004684 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.002945 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006254 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003017 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.003262 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003424 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004084 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.004104 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003297 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003762 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008181 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003853 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004206 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004770 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.006774 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.003175 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004879 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003671 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.002801 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005193 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003298 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.003206 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003663 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.003795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.002717 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -458.3400705477970973 Iter. 1: Coupled cluster CCSD energy : -458.3534225730759317 Iter. 2: Coupled cluster CCSD energy : -458.3574168418848558 Iter. 3: Coupled cluster CCSD energy : -458.3573114967047104 Iter. 4: Coupled cluster CCSD energy : -458.3573047579195645 Iter. 5: Coupled cluster CCSD energy : -458.3573063039117983 Iter. 6: Coupled cluster CCSD energy : -458.3573061410356217 Iter. 7: Coupled cluster CCSD energy : -458.3573063574887669 Iter. 8: Coupled cluster CCSD energy : -458.3573063385401838 Iter. 9: Coupled cluster CCSD energy : -458.3573063373092964 CCSD energy converged to within 0.10D-07 is -458.357306337309 Final 2-norm of the CC vector function: 2.15892776D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0846309031 Total RSTAR energy: -458.3400705478 Total CCSD energy: -458.3573063373 +--------------------------------------------+ ! 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: 22660 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 0.5680335096 15.4569780726 2 0.6169582973 16.7882892694 3 0.6567014377 17.8697551323 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.789272827754985 @@ 1 2 -457.740348040007746 @@ 1 3 -457.700604899617247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2683 % Double Excitation Contribution : 5.7317 % ||T1||/||T2|| : 4.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.956097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.073176 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061898 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.061843 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061898 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.061843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9768 % Double Excitation Contribution : 3.0232 % ||T1||/||T2|| : 5.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.690386 | | 3 3 | 1 2 | 136 | | -0.690386 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052063 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5905 % Double Excitation Contribution : 4.4095 % ||T1||/||T2|| : 4.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.655836 | | 2 2 | 1 2 | 116 | | 0.477108 | | 3 3 | 1 2 | 136 | | 0.477108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.042080 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.049612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041998 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.5497373479 14.9591141890 2 0.5720424799 15.5660677043 3 0.5989052716 16.2970414519 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.807568989384379 @@ 1 2 -457.785263857434813 @@ 1 3 -457.758401065671364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7081 % Double Excitation Contribution (+/-): 0.2419 % / 1.0500 % ||T1||/||T2|| : 8.7409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.881051 | | 1 1 | 3 5 | 87 | | 0.229082 | | 2 2 | 1 2 | 116 | | -0.268999 | | 3 3 | 1 2 | 136 | | -0.268999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.029157 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027785 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.028473 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027785 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.028473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2029 % Double Excitation Contribution (+/-): 0.2222 % / 0.5749 % ||T1||/||T2|| : 11.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.277026 | | 1 1 | 2 5 | 86 | | 0.286024 | | 2 2 | 1 2 | 116 | | 0.578061 | | 2 2 | 2 2 | 117 | | 0.254361 | | 3 3 | 1 2 | 136 | | 0.578061 | | 3 3 | 2 2 | 137 | | 0.254361 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.024202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1600 % Double Excitation Contribution (+/-): 0.1452 % / 0.6949 % ||T1||/||T2|| : 10.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.685259 | | 3 3 | 1 2 | 136 | | 0.685259 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.036721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018331 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3948434684 10.7442373227 2 0.5177065761 14.0875125496 3 0.6287320725 17.1086699911 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.962462868862588 @@ 2 2 -457.839599761235036 @@ 2 3 -457.728574264766337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5073 % Double Excitation Contribution : 3.4927 % ||T1||/||T2|| : 5.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.086557 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.059762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5754 % Double Excitation Contribution : 3.4246 % ||T1||/||T2|| : 5.3104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925942 | | 1 2 | 3 2 | 74 | | 0.228793 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.058765 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.057487 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.040467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.037012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1235 % Double Excitation Contribution : 3.8765 % ||T1||/||T2|| : 4.9796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.271928 | | 1 2 | 3 2 | 74 | | 0.908810 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.062254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.196085 Printed all double excitations greater than 0.039378 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3822694343 10.4020804477 2 0.4804286138 13.0731275942 3 0.6074077945 16.5284068691 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.975036903038642 @@ 2 2 -457.876877723558664 @@ 2 3 -457.749898542777316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0458 % Double Excitation Contribution (+/-): 0.2024 % / 0.7518 % ||T1||/||T2|| : 10.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.032904 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.020461 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.030207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2225 % Double Excitation Contribution (+/-): 0.1352 % / 0.6423 % ||T1||/||T2|| : 11.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.872709 | | 1 2 | 3 2 | 74 | | 0.358850 | | 1 2 | 5 2 | 76 | | 0.217009 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.025520 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.017842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.1819 % / 0.8162 % ||T1||/||T2|| : 9.9595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.424363 | | 1 2 | 3 2 | 74 | | 0.857070 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.021587 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.021066 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.021652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3948434684 10.7442373227 2 0.5177065761 14.0875125496 3 0.6287320725 17.1086699911 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.962462868862588 @@ 3 2 -457.839599761234979 @@ 3 3 -457.728574264766337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5073 % Double Excitation Contribution : 3.4927 % ||T1||/||T2|| : 5.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968090 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.059762 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.086557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5754 % Double Excitation Contribution : 3.4246 % ||T1||/||T2|| : 5.3104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925942 | | 1 3 | 3 2 | 82 | | 0.228793 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.040467 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.057487 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.058765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.037012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1235 % Double Excitation Contribution : 3.8765 % ||T1||/||T2|| : 4.9796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.271928 | | 1 3 | 3 2 | 82 | | 0.908810 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.062254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.196085 Printed all double excitations greater than 0.039378 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3822694343 10.4020804477 2 0.4804286138 13.0731275942 3 0.6074077945 16.5284068691 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.975036903038642 @@ 3 2 -457.876877723558664 @@ 3 3 -457.749898542777316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0458 % Double Excitation Contribution (+/-): 0.2024 % / 0.7518 % ||T1||/||T2|| : 10.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965343 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.030207 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.032904 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.020461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2225 % Double Excitation Contribution (+/-): 0.1352 % / 0.6423 % ||T1||/||T2|| : 11.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.872709 | | 1 3 | 3 2 | 82 | | 0.358850 | | 1 3 | 5 2 | 84 | | 0.217009 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.017842 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.025520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0019 % Double Excitation Contribution (+/-): 0.1819 % / 0.8162 % ||T1||/||T2|| : 9.9595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.424363 | | 1 3 | 3 2 | 82 | | 0.857070 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.021066 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.021652 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.021587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6169583817 16.7882915673 2 0.6192123235 16.8496244431 3 0.6888510348 18.7445901717 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.740347955560253 @@ 4 2 -457.738094013781790 @@ 4 3 -457.668455302497705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3399 % Double Excitation Contribution : 3.6601 % ||T1||/||T2|| : 5.1305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688115 | | 3 2 | 1 2 | 31 | | 0.688115 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.056736 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047045 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.056736 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196306 Printed all double excitations greater than 0.038263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5362 % Double Excitation Contribution : 3.4638 % ||T1||/||T2|| : 5.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683646 | | 3 2 | 1 2 | 31 | | -0.683646 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.043879 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.043879 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.043879 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.043879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4910 % Double Excitation Contribution : 3.5090 % ||T1||/||T2|| : 5.2438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.684582 | | 3 2 | 2 2 | 32 | | 0.684580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009828 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009828 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.009232 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.009232 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.009975 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.011800 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.031733 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.013575 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009588 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031733 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009588 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.013235 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.019066 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.029399 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.009366 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.018669 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.029400 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018669 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031733 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.029400 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009588 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018669 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.009975 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.013235 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.011800 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.019066 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.031733 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.029400 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.013575 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.009366 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009588 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.018669 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.013472 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014511 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.014940 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.013472 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.013472 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.014511 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014511 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.013472 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.014511 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.014940 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.014940 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.014940 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.021274 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.021274 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.011599 | | 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | -0.007631 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.018319 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011060 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008525 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010858 | | 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007631 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.022900 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011549 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.011326 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.016709 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.013648 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.011763 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.022900 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.009123 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.009443 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.011549 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.020501 | | 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | 0.007666 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010716 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.007914 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.018319 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008461 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.021274 | | 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007631 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.022900 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011549 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.011326 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.022234 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.016691 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.018319 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009324 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.007731 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009165 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.009790 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.018319 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.011326 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.016709 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.021274 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.011599 | | 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | -0.007631 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.011326 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.013648 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.011763 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.022900 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.009123 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.009443 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.011549 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.018319 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.007731 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009165 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.009790 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.018319 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010858 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.022234 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.016691 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.018319 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009324 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.020501 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010716 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.007914 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011060 | | 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | -0.007666 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008525 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.018319 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196460 Printed all double excitations greater than 0.007493 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5989051831 16.2970390430 2 0.6204766737 16.8840291605 3 0.6578947943 17.9022280174 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.758401154196463 @@ 4 2 -457.736829663642141 @@ 4 3 -457.699411543008637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1600 % Double Excitation Contribution (+/-): 0.1452 % / 0.6948 % ||T1||/||T2|| : 10.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685259 | | 3 2 | 1 2 | 31 | | 0.685259 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020182 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9439 % Double Excitation Contribution (+/-): 0.1587 % / 0.8974 % ||T1||/||T2|| : 9.6791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.694504 | | 3 2 | 1 2 | 31 | | -0.694504 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.026759 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.026759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2922 % Double Excitation Contribution (+/-): 0.1056 % / 0.6022 % ||T1||/||T2|| : 11.8441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.683295 | | 3 2 | 2 2 | 32 | | 0.683295 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005036 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005036 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005349 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.003451 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005349 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.003451 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005995 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.004062 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006768 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.004046 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004043 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.015593 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004707 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.003827 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004300 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.003684 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004325 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.004124 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003655 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004240 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.013280 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008561 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004043 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.015593 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004240 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.013280 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004707 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008561 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.003826 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005996 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004300 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.004062 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.003684 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006768 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004325 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.004046 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.004124 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003655 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003456 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005063 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003531 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004616 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003531 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.007510 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003456 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.007544 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.006131 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.007509 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.003565 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.006673 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.007544 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.007471 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.003382 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003977 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003712 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004616 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.004804 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.007471 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.003382 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003392 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004390 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003977 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003508 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005063 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003712 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | 0.003592 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005633 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.010962 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.005803 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003853 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005115 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003532 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009202 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005453 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003923 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005887 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004469 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006409 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004537 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.006136 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004379 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.011751 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004630 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.004778 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.005954 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007609 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003499 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.004063 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005394 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.004019 | | 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | -0.003475 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004417 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.004077 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005889 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.003568 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.006787 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.012263 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005358 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005751 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.003786 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003447 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004614 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.004866 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003676 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.004077 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005887 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004469 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | 0.003592 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005633 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.010962 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.005803 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003853 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005889 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.006787 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006409 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004537 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.006136 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004379 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.011751 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004630 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.004778 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.005954 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.003568 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003532 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009202 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.003786 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003447 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004614 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.004866 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003676 | | 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | -0.003475 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003923 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.012263 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005358 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005751 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005115 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007609 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005394 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.004019 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005453 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003499 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.004063 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -458.3573063373092964 Iter. 1: Coupled cluster CC3 energy : -458.3650540364723156 Iter. 2: Coupled cluster CC3 energy : -458.3654222147672499 Iter. 3: Coupled cluster CC3 energy : -458.3655160011526277 Iter. 4: Coupled cluster CC3 energy : -458.3655184441918777 Iter. 5: Coupled cluster CC3 energy : -458.3655168770685009 Iter. 6: Coupled cluster CC3 energy : -458.3655171559470318 Iter. 7: Coupled cluster CC3 energy : -458.3655171874235634 Iter. 8: Coupled cluster CC3 energy : -458.3655171822921375 CC3 energy converged to within 0.10D-07 is -458.365517182292 Final 2-norm of the CC vector function: 3.41713113D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0846309031 Total RSTAR energy: -458.3573063373 Total CC3 energy: -458.3655171823 +--------------------------------------------+ ! 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: 22660 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= 0.656701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5652009627 15.3799005516 2 0.6151194379 16.7382513601 3 0.6544939538 17.8096864399 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.800316219600745 @@ 1 2 -457.750397744376130 @@ 1 3 -457.711023228495435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8576 % Double Excitation Contribution : 7.1424 % ||T1||/||T2|| : 3.6057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.949079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082739 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.073013 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.069984 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.073013 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.069984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4874 % Double Excitation Contribution : 3.5126 % ||T1||/||T2|| : 5.2411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.689006 | | 3 3 | 1 2 | 136 | | -0.689006 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056634 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7695 % Double Excitation Contribution : 5.2305 % ||T1||/||T2|| : 4.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.644283 | | 2 2 | 1 2 | 116 | | 0.483318 | | 3 3 | 1 2 | 136 | | 0.483318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.045940 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.057853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.194699 Printed all double excitations greater than 0.045740 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= 0.654494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565202 15.379921 2 0.615121 16.738289 3 0.654495 17.809719 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -457.711022042471996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8576 % Double Excitation Contribution : 7.1424 % ||T1||/||T2|| : 3.6057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.949079 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082739 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.073013 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.069984 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.073013 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.069984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4874 % Double Excitation Contribution : 3.5126 % ||T1||/||T2|| : 5.2411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.689006 | | 3 3 | 1 2 | 136 | | -0.689006 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056634 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7695 % Double Excitation Contribution : 5.2305 % ||T1||/||T2|| : 4.2566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.644283 | | 2 2 | 1 2 | 116 | | 0.483318 | | 3 3 | 1 2 | 136 | | 0.483318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.045940 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.057853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.194699 Printed all double excitations greater than 0.045740 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= 0.615121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565247 15.381162 2 0.615166 16.739524 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.750350976055643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8799 % Double Excitation Contribution : 7.1201 % ||T1||/||T2|| : 3.6118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.949197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082598 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072801 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.069865 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072801 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.069865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192748 Printed all double excitations greater than 0.053367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4948 % Double Excitation Contribution : 3.5052 % ||T1||/||T2|| : 5.2468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.689034 | | 3 3 | 1 2 | 136 | | -0.689034 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056555 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037445 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.565247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565303 15.382674 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.800214308322836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9072 % Double Excitation Contribution : 7.0928 % ||T1||/||T2|| : 3.6192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.949335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.082428 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072567 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.069720 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072567 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.069720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.192777 Printed all double excitations greater than 0.053265 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.598905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5481457162 14.9158036863 2 0.5713206206 15.5464249142 3 0.5976969747 16.2641620188 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.817371466103396 @@ 1 2 -457.794196561691820 @@ 1 3 -457.767820207623458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3611 % Double Excitation Contribution (+/-): 0.3083 % / 1.3306 % ||T1||/||T2|| : 7.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.889839 | | 1 1 | 3 5 | 87 | | 0.227991 | | 2 2 | 1 2 | 116 | | -0.250805 | | 3 3 | 1 2 | 136 | | -0.250805 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.033446 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.033248 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.032562 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.033248 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.032562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0844 % Double Excitation Contribution (+/-): 0.2634 % / 0.6522 % ||T1||/||T2|| : 10.4026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.256837 | | 1 1 | 2 5 | 86 | | 0.279373 | | 2 2 | 1 2 | 116 | | 0.587666 | | 2 2 | 2 2 | 117 | | 0.247910 | | 3 3 | 1 2 | 136 | | 0.587666 | | 3 3 | 2 2 | 137 | | 0.247910 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.028010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0229 % Double Excitation Contribution (+/-): 0.1682 % / 0.8089 % ||T1||/||T2|| : 10.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.685907 | | 3 3 | 1 2 | 136 | | 0.685907 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.041448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019770 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= 0.597697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548144 14.915767 2 0.571321 15.546423 3 0.597697 16.264164 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 -457.767820129974154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3611 % Double Excitation Contribution (+/-): 0.3083 % / 1.3306 % ||T1||/||T2|| : 7.7470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.889846 | | 1 1 | 3 5 | 87 | | 0.227994 | | 2 2 | 1 2 | 116 | | -0.250791 | | 3 3 | 1 2 | 136 | | -0.250791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.033446 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.033248 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.032562 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.033248 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.032562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0844 % Double Excitation Contribution (+/-): 0.2634 % / 0.6522 % ||T1||/||T2|| : 10.4028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.256815 | | 1 1 | 2 5 | 86 | | 0.279371 | | 2 2 | 1 2 | 116 | | 0.587672 | | 2 2 | 2 2 | 117 | | 0.247909 | | 3 3 | 1 2 | 136 | | 0.587672 | | 3 3 | 2 2 | 137 | | 0.247909 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.028010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0229 % Double Excitation Contribution (+/-): 0.1682 % / 0.8089 % ||T1||/||T2|| : 10.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.685907 | | 3 3 | 1 2 | 136 | | 0.685907 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | -0.041448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019770 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= 0.571321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548164 14.916313 2 0.571340 15.546943 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.794177526582359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3643 % Double Excitation Contribution (+/-): 0.3076 % / 1.3281 % ||T1||/||T2|| : 7.7548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.889821 | | 1 1 | 3 5 | 87 | | 0.227946 | | 2 2 | 1 2 | 116 | | -0.250900 | | 3 3 | 1 2 | 136 | | -0.250900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.033409 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.033190 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.032530 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.033190 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.032530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0853 % Double Excitation Contribution (+/-): 0.2630 % / 0.6516 % ||T1||/||T2|| : 10.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.256952 | | 1 1 | 2 5 | 86 | | 0.279387 | | 2 2 | 1 2 | 116 | | 0.587644 | | 2 2 | 2 2 | 117 | | 0.247903 | | 3 3 | 1 2 | 136 | | 0.587644 | | 3 3 | 2 2 | 137 | | 0.247903 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.027976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019128 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548184 14.916842 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.817333297510970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3672 % Double Excitation Contribution (+/-): 0.3069 % / 1.3258 % ||T1||/||T2|| : 7.7618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.889849 | | 1 1 | 3 5 | 87 | | 0.227944 | | 2 2 | 1 2 | 116 | | -0.250880 | | 3 3 | 1 2 | 136 | | -0.250880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.033376 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.033137 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.032500 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.033137 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.032500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025556 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.628732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3928326514 10.6895202069 2 0.5161242068 14.0444540909 3 0.6270344053 17.0624741143 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.972684530911238 @@ 2 2 -457.849392975505168 @@ 2 3 -457.738482777036722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8411 % Double Excitation Contribution : 4.1589 % ||T1||/||T2|| : 4.8005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.964859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.097070 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195797 Printed all double excitations greater than 0.040787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0989 % Double Excitation Contribution : 3.9011 % ||T1||/||T2|| : 4.9633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925150 | | 1 2 | 3 2 | 74 | | 0.225116 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065768 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.063126 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196060 Printed all double excitations greater than 0.039502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5121 % Double Excitation Contribution : 4.4879 % ||T1||/||T2|| : 4.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.266279 | | 1 2 | 3 2 | 74 | | 0.907072 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.068270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042369 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= 0.627034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392833 10.689539 2 0.516126 14.044490 3 0.627035 17.062502 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -457.738481751870950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8411 % Double Excitation Contribution : 4.1589 % ||T1||/||T2|| : 4.8005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.964859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.097070 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195797 Printed all double excitations greater than 0.040787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0989 % Double Excitation Contribution : 3.9011 % ||T1||/||T2|| : 4.9633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925150 | | 1 2 | 3 2 | 74 | | 0.225115 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065768 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.063126 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196060 Printed all double excitations greater than 0.039502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5121 % Double Excitation Contribution : 4.4879 % ||T1||/||T2|| : 4.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.266276 | | 1 2 | 3 2 | 74 | | 0.907073 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.068270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042369 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= 0.516126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392934 10.692275 2 0.516238 14.047558 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= 0.516238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392934 10.692274 2 0.516238 14.047555 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -457.849279011285603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8703 % Double Excitation Contribution : 4.1297 % ||T1||/||T2|| : 4.8182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096569 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195827 Printed all double excitations greater than 0.040643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1164 % Double Excitation Contribution : 3.8836 % ||T1||/||T2|| : 4.9749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925263 | | 1 2 | 3 2 | 74 | | 0.225079 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.065494 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062907 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.046348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039414 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393042 10.695212 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393042 10.695211 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -457.972475410393145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8993 % Double Excitation Contribution : 4.1007 % ||T1||/||T2|| : 4.8359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096076 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.068950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040500 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.607408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3807848950 10.3616840798 2 0.4796928724 13.0531070549 3 0.6061681060 16.4946732282 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.984732287269594 @@ 2 2 -457.885824309846157 @@ 2 3 -457.759349076291699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.2505 % / 0.8940 % ||T1||/||T2|| : 9.2942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.964911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037038 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024418 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1123 % Double Excitation Contribution (+/-): 0.1567 % / 0.7310 % ||T1||/||T2|| : 10.5666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.874814 | | 1 2 | 3 2 | 74 | | 0.355635 | | 1 2 | 5 2 | 76 | | 0.215299 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028345 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2210 % / 0.9588 % ||T1||/||T2|| : 9.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.420476 | | 1 2 | 3 2 | 74 | | 0.858192 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.023636 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023610 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 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= 0.606168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380784 10.361667 2 0.479693 13.053111 3 0.606168 16.494663 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 -457.759349445077987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.2505 % / 0.8940 % ||T1||/||T2|| : 9.2942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.964911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037038 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024418 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1123 % Double Excitation Contribution (+/-): 0.1567 % / 0.7310 % ||T1||/||T2|| : 10.5666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.874815 | | 1 2 | 3 2 | 74 | | 0.355634 | | 1 2 | 5 2 | 76 | | 0.215298 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028345 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2210 % / 0.9588 % ||T1||/||T2|| : 9.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.420473 | | 1 2 | 3 2 | 74 | | 0.858194 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.023636 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023610 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 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= 0.479693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380881 10.364286 2 0.479794 13.055855 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= 0.479794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380881 10.364287 2 0.479794 13.055854 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -457.885723346488192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8649 % Double Excitation Contribution (+/-): 0.2480 % / 0.8871 % ||T1||/||T2|| : 9.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.964973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.036814 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024192 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1169 % Double Excitation Contribution (+/-): 0.1557 % / 0.7274 % ||T1||/||T2|| : 10.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.874860 | | 1 2 | 3 2 | 74 | | 0.355630 | | 1 2 | 5 2 | 76 | | 0.215265 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.028217 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.020296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018795 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380954 10.366295 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -457.984562822066664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8714 % Double Excitation Contribution (+/-): 0.2463 % / 0.8822 % ||T1||/||T2|| : 9.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.965011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.036657 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024033 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021247 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.628732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3928326514 10.6895202069 2 0.5161242068 14.0444540909 3 0.6270344053 17.0624741143 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.972684530911295 @@ 3 2 -457.849392975505168 @@ 3 3 -457.738482777036722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8411 % Double Excitation Contribution : 4.1589 % ||T1||/||T2|| : 4.8005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.964859 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069936 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.097070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195797 Printed all double excitations greater than 0.040787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0989 % Double Excitation Contribution : 3.9011 % ||T1||/||T2|| : 4.9633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925150 | | 1 3 | 3 2 | 82 | | 0.225116 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046601 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.063126 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196060 Printed all double excitations greater than 0.039502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5121 % Double Excitation Contribution : 4.4879 % ||T1||/||T2|| : 4.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.266279 | | 1 3 | 3 2 | 82 | | 0.907072 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.068270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042369 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= 0.627034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392833 10.689539 2 0.516126 14.044490 3 0.627035 17.062502 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -457.738481751870950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8411 % Double Excitation Contribution : 4.1589 % ||T1||/||T2|| : 4.8005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.964859 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069936 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.097070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195797 Printed all double excitations greater than 0.040787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0989 % Double Excitation Contribution : 3.9011 % ||T1||/||T2|| : 4.9633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925150 | | 1 3 | 3 2 | 82 | | 0.225115 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046601 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.063126 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196060 Printed all double excitations greater than 0.039502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5121 % Double Excitation Contribution : 4.4879 % ||T1||/||T2|| : 4.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.266276 | | 1 3 | 3 2 | 82 | | 0.907073 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.068270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.195461 Printed all double excitations greater than 0.042369 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= 0.516126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392934 10.692275 2 0.516238 14.047558 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= 0.516238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392934 10.692274 2 0.516238 14.047555 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -457.849279011285603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8703 % Double Excitation Contribution : 4.1297 % ||T1||/||T2|| : 4.8182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965015 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069441 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195827 Printed all double excitations greater than 0.040643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1164 % Double Excitation Contribution : 3.8836 % ||T1||/||T2|| : 4.9749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925263 | | 1 3 | 3 2 | 82 | | 0.225079 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.046348 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062907 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.065494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039414 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393042 10.695212 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393042 10.695211 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -457.972475410393145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8993 % Double Excitation Contribution : 4.1007 % ||T1||/||T2|| : 4.8359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965168 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.068950 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040500 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.607408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3807848950 10.3616840798 2 0.4796928724 13.0531070549 3 0.6061681060 16.4946732282 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.984732287269651 @@ 3 2 -457.885824309846214 @@ 3 3 -457.759349076291699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.2505 % / 0.8940 % ||T1||/||T2|| : 9.2942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.964911 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035245 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037038 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1123 % Double Excitation Contribution (+/-): 0.1567 % / 0.7310 % ||T1||/||T2|| : 10.5666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.874814 | | 1 3 | 3 2 | 82 | | 0.355635 | | 1 3 | 5 2 | 84 | | 0.215299 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020412 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2210 % / 0.9588 % ||T1||/||T2|| : 9.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.420476 | | 1 3 | 3 2 | 82 | | 0.858192 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023610 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024244 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 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= 0.606168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380784 10.361667 2 0.479693 13.053111 3 0.606168 16.494663 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 -457.759349445078044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8556 % Double Excitation Contribution (+/-): 0.2505 % / 0.8940 % ||T1||/||T2|| : 9.2942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.964911 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035245 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037038 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1123 % Double Excitation Contribution (+/-): 0.1567 % / 0.7310 % ||T1||/||T2|| : 10.5666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.874815 | | 1 3 | 3 2 | 82 | | 0.355634 | | 1 3 | 5 2 | 84 | | 0.215298 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020412 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8202 % Double Excitation Contribution (+/-): 0.2210 % / 0.9588 % ||T1||/||T2|| : 9.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.420473 | | 1 3 | 3 2 | 82 | | 0.858194 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023610 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024244 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021724 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= 0.479693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380881 10.364286 2 0.479794 13.055855 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= 0.479794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380881 10.364287 2 0.479794 13.055854 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -457.885723346488248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8649 % Double Excitation Contribution (+/-): 0.2480 % / 0.8871 % ||T1||/||T2|| : 9.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.964973 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034974 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.036814 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1169 % Double Excitation Contribution (+/-): 0.1557 % / 0.7274 % ||T1||/||T2|| : 10.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.874860 | | 1 3 | 3 2 | 82 | | 0.355630 | | 1 3 | 5 2 | 84 | | 0.215265 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.020296 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.028217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018795 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380954 10.366295 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -457.984562822066721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8714 % Double Excitation Contribution (+/-): 0.2463 % / 0.8822 % ||T1||/||T2|| : 9.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.965011 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034785 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.036657 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021247 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.688851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6150836933 16.7372786983 2 0.6175262431 16.8037438594 3 0.6882351230 18.7278303595 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.750433489040688 @@ 4 2 -457.747990939241276 @@ 4 3 -457.677282059263348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7161 % Double Excitation Contribution : 4.2839 % ||T1||/||T2|| : 4.7269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686248 | | 3 2 | 1 2 | 31 | | 0.686248 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060592 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052331 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060592 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195669 Printed all double excitations greater than 0.041395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9690 % Double Excitation Contribution : 4.0310 % ||T1||/||T2|| : 4.8793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.682213 | | 3 2 | 1 2 | 31 | | -0.682213 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049278 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049278 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049278 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1337 % Double Excitation Contribution : 3.8663 % ||T1||/||T2|| : 4.9864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.683851 | | 3 2 | 2 2 | 32 | | 0.683851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009995 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009995 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.009518 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.009518 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.010655 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.012463 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.033302 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.014187 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009768 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.033302 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009768 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.014578 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.020770 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031337 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.009879 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019003 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031337 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019003 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.033302 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031337 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009768 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019003 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.010655 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.014578 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.012463 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.020770 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.033302 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031337 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.014187 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.009879 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009768 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019003 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.015237 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015679 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.015577 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.015237 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.015237 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015679 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015679 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.015237 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015679 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.015577 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.015577 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.015577 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022404 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022404 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.012226 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.018451 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011646 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008671 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011146 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024557 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011722 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012573 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017479 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.015140 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.012595 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024557 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.009642 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.009955 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.011722 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021612 | | 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | 0.007893 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.011041 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.008105 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.018451 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008605 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022404 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024557 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011722 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012573 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023888 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017406 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.018451 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009453 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008260 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009697 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010317 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.018451 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012573 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017479 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022404 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.012226 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012573 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.015140 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.012595 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024557 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.009642 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.009955 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.011722 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.018451 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008260 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009697 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010317 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.018451 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011146 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023888 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017406 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.018451 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009453 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021612 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.011041 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.008105 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011646 | | 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | -0.007893 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008671 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.018451 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196096 Printed all double excitations greater than 0.007865 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= 0.688235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615084 16.737293 2 0.617527 16.803755 3 0.688236 18.727843 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -457.677281584005300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7161 % Double Excitation Contribution : 4.2839 % ||T1||/||T2|| : 4.7269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686248 | | 3 2 | 1 2 | 31 | | 0.686248 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060592 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052331 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060592 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195669 Printed all double excitations greater than 0.041395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9690 % Double Excitation Contribution : 4.0310 % ||T1||/||T2|| : 4.8793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.682213 | | 3 2 | 1 2 | 31 | | -0.682213 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049278 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049278 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049278 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1337 % Double Excitation Contribution : 3.8663 % ||T1||/||T2|| : 4.9864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.683851 | | 3 2 | 2 2 | 32 | | 0.683851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009995 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009995 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.009518 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.009518 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.010655 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.012463 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.033302 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | -0.014187 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009768 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.033302 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009768 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.014578 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.020770 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031337 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.009879 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019003 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031337 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019003 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.033302 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031337 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009768 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019003 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.010655 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.014578 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.012463 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.020770 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.033302 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031337 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.014187 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | -0.009879 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009768 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019003 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.015237 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015679 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | 0.015577 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.015237 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.015237 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015679 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015679 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.015237 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015679 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | 0.015577 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | 0.015577 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | -0.015577 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022404 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022404 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | -0.012226 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.018451 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011646 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008671 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011146 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024557 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011722 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.012573 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017479 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.015140 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.012595 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024557 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.009642 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.009955 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.011722 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021612 | | 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | 0.007893 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.011041 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.008105 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.018451 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | 0.008605 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022404 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024557 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011722 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.012573 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023888 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017406 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.018451 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009453 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008260 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009697 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010317 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.018451 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.012573 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017479 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022404 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.012226 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.012573 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.015140 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.012595 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024557 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | -0.009642 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.009955 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.011722 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.018451 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008260 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009697 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010317 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.018451 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011146 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023888 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017406 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.018451 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009453 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021612 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.011041 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.008105 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011646 | | 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | -0.007893 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008671 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.018451 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | -0.008605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196096 Printed all double excitations greater than 0.007865 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= 0.617527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615163 16.739427 2 0.617591 16.805508 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.747926108195600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7329 % Double Excitation Contribution : 4.2671 % ||T1||/||T2|| : 4.7366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686309 | | 3 2 | 1 2 | 31 | | 0.686309 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060480 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052193 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060480 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9822 % Double Excitation Contribution : 4.0178 % ||T1||/||T2|| : 4.8876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.682264 | | 3 2 | 1 2 | 31 | | -0.682264 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049147 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049147 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049147 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040089 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615165 16.739480 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.750352580970514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7329 % Double Excitation Contribution : 4.2671 % ||T1||/||T2|| : 4.7366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686309 | | 3 2 | 1 2 | 31 | | 0.686309 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060480 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052193 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060480 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041314 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.657895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5976475410 16.2628168590 2 0.6189991184 16.8438228367 3 0.6578460558 17.9009017743 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.767869641340042 @@ 4 2 -457.746518063881979 @@ 4 3 -457.707671126533626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.1687 % / 0.8112 % ||T1||/||T2|| : 10.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685897 | | 3 2 | 1 2 | 31 | | 0.685897 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022856 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7429 % Double Excitation Contribution (+/-): 0.1904 % / 1.0667 % ||T1||/||T2|| : 8.8627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.694244 | | 3 2 | 1 2 | 31 | | -0.694244 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028857 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2148 % Double Excitation Contribution (+/-): 0.1180 % / 0.6672 % ||T1||/||T2|| : 11.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.684339 | | 3 2 | 2 2 | 32 | | 0.684339 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005164 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005164 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005501 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005501 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006278 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.004384 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.007119 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.004175 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004189 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016403 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004813 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004285 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004656 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004145 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004682 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.004339 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003784 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004472 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014192 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008725 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004189 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016403 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004472 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014192 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004813 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008725 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004285 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006278 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004656 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.004384 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004145 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.007119 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004682 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.004175 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.004339 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003784 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003714 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005161 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003625 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004740 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003625 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.008633 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003714 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.008224 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.006930 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.008633 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.004136 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.007435 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.008224 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.007853 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004047 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003775 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004740 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.005129 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.007853 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004565 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004047 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003623 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005161 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003775 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | 0.003803 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005924 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011617 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006120 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003968 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005426 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003668 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009288 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005712 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004045 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.006506 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004444 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007095 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004994 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.006555 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004732 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012638 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004908 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.005019 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006059 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008057 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003572 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.004169 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005561 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.004112 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004491 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | -0.003667 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.004571 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.006546 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004073 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007590 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013337 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005656 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005821 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004060 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003656 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004880 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005141 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003748 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | -0.003667 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.004571 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.006506 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004444 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | 0.003803 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005924 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011617 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006120 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003968 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.006546 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007590 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007095 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004994 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.006555 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004732 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012638 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004908 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.005019 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006059 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004073 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003668 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009288 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004060 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003656 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004880 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005141 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003748 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004045 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013337 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005656 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005821 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005426 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008057 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005561 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.004112 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005712 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003572 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.004169 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.003544 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= 0.657846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597648 16.262817 2 0.618999 16.843823 3 0.657846 17.900902 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -457.707671111911225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.1687 % / 0.8112 % ||T1||/||T2|| : 10.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685897 | | 3 2 | 1 2 | 31 | | 0.685897 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022856 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7429 % Double Excitation Contribution (+/-): 0.1904 % / 1.0667 % ||T1||/||T2|| : 8.8627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.694244 | | 3 2 | 1 2 | 31 | | -0.694244 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028857 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2148 % Double Excitation Contribution (+/-): 0.1180 % / 0.6672 % ||T1||/||T2|| : 11.2408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.684339 | | 3 2 | 2 2 | 32 | | 0.684339 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005164 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005164 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005501 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005501 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006278 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.004384 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.007119 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.004175 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004189 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016403 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004813 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.004285 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004656 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004145 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004682 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.004339 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003784 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004472 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014192 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008725 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004189 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016403 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004472 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014192 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004813 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008725 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.004285 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006278 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004656 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.004384 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004145 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.007119 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004682 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.004175 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.004339 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003784 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | 0.003714 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005161 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003625 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004740 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003625 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | 0.008633 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | -0.003714 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | 0.008224 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | 0.006930 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | 0.008633 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | 0.004136 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | 0.007435 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | 0.008224 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.007853 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004047 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003775 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004740 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | -0.005129 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.007853 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004565 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004047 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | 0.003623 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005161 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003775 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | 0.003803 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005924 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011617 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006120 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | 0.003968 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005426 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | -0.003668 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009288 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005712 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004045 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.006506 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004444 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.007095 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004994 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.006555 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004732 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012638 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004908 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.005019 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.006059 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.008057 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | 0.003572 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | -0.004169 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005561 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.004112 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004491 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | -0.003667 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | 0.004571 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.006546 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004073 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007590 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013337 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.005656 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005821 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004060 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003656 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004880 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | -0.005141 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | -0.003748 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | -0.003667 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | 0.004571 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.006506 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004444 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | 0.003803 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005924 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011617 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006120 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | -0.003968 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.006546 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007590 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.007095 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004994 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.006555 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004732 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012638 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.004908 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.005019 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.006059 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004073 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | -0.003668 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009288 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004060 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003656 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004880 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | -0.005141 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | -0.003748 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004045 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013337 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.005656 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005821 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005426 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.008057 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005561 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.004112 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005712 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | 0.003572 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | -0.004169 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.003544 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= 0.618999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597680 16.263703 2 0.619040 16.844941 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.746476963364046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0218 % Double Excitation Contribution (+/-): 0.1684 % / 0.8098 % ||T1||/||T2|| : 10.0612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685905 | | 3 2 | 1 2 | 31 | | 0.685905 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022823 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7460 % Double Excitation Contribution (+/-): 0.1900 % / 1.0640 % ||T1||/||T2|| : 8.8739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.694257 | | 3 2 | 1 2 | 31 | | -0.694257 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028820 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022396 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.597680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597681 16.263739 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.767835746346520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0218 % Double Excitation Contribution (+/-): 0.1684 % / 0.8098 % ||T1||/||T2|| : 10.0612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685905 | | 3 2 | 1 2 | 31 | | 0.685905 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022823 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019781 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.0846309031 Total MP2 energy: -458.3393092755 Total CC2 energy: -458.3400705478 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5748917 | 15.64360 | 126174.143 | 96.05 | | ^1A1 | 2 | 0.6216799 | 16.91677 | 136442.974 | 98.00 | | ^1A1 | 3 | 0.6634755 | 18.05409 | 145616.032 | 97.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5545016 | 15.08876 | 121699.032 | 99.11 | | ^3A1 | 2 | 0.5750902 | 15.64900 | 126217.714 | 99.36 | | ^3A1 | 3 | 0.6019342 | 16.37946 | 132109.290 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3965924 | 10.79183 | 87041.978 | 97.30 | | ^1B1 | 2 | 0.5219297 | 14.20243 | 114550.317 | 97.67 | | ^1B1 | 3 | 0.6342317 | 17.25832 | 139197.764 | 97.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3838316 | 10.44459 | 84241.307 | 99.22 | | ^3B1 | 2 | 0.4833001 | 13.15126 | 106072.107 | 99.43 | | ^3B1 | 3 | 0.6115921 | 16.64227 | 134228.949 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3965924 | 10.79183 | 87041.978 | 97.30 | | ^1B2 | 2 | 0.5219297 | 14.20243 | 114550.317 | 97.67 | | ^1B2 | 3 | 0.6342317 | 17.25832 | 139197.764 | 97.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3838316 | 10.44459 | 84241.307 | 99.22 | | ^3B2 | 2 | 0.4833001 | 13.15126 | 106072.107 | 99.43 | | ^3B2 | 3 | 0.6115921 | 16.64227 | 134228.949 | 99.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6216799 | 16.91677 | 136442.975 | 97.58 | | ^1A2 | 2 | 0.6241490 | 16.98396 | 136984.870 | 97.71 | | ^1A2 | 3 | 0.6965297 | 18.95354 | 152870.593 | 97.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6019349 | 16.37948 | 132109.433 | 99.38 | | ^3A2 | 2 | 0.6259692 | 17.03349 | 137384.356 | 99.28 | | ^3A2 | 3 | 0.6621191 | 18.01718 | 145318.334 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.7651788487 2 ^1A1 -457.7183906102 3 ^1A1 -457.6765950818 1 ^3A1 -457.7855689516 2 ^3A1 -457.7649803227 3 ^3A1 -457.7381363258 1 ^1B1 -457.9434781109 2 ^1B1 -457.8181408937 3 ^1B1 -457.7058388625 1 ^3B1 -457.9562389065 2 ^3B1 -457.8567704648 3 ^3B1 -457.7284784521 1 ^1B2 -457.9434781109 2 ^1B2 -457.8181408937 3 ^1B2 -457.7058388625 1 ^3B2 -457.9562389065 2 ^3B2 -457.8567704648 3 ^3B2 -457.7284784521 1 ^1A2 -457.7183906039 2 ^1A2 -457.7159215483 3 ^1A2 -457.6435408702 1 ^3A2 -457.7381356751 2 ^3A2 -457.7141013567 3 ^3A2 -457.6779514924 Total SCF energy: -458.0846309031 Total RSTAR energy: -458.3400705478 Total CCSD energy: -458.3573063373 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5680335 | 15.45698 | 124668.944 | 94.27 | | ^1A1 | 2 | 0.6169583 | 16.78829 | 135406.694 | 96.98 | | ^1A1 | 3 | 0.6567014 | 17.86976 | 144129.305 | 95.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5497373 | 14.95911 | 120653.401 | 98.71 | | ^3A1 | 2 | 0.5720425 | 15.56607 | 125548.811 | 99.20 | | ^3A1 | 3 | 0.5989053 | 16.29704 | 131444.513 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3948435 | 10.74424 | 86658.124 | 96.51 | | ^1B1 | 2 | 0.5177066 | 14.08751 | 113623.459 | 96.58 | | ^1B1 | 3 | 0.6287321 | 17.10867 | 137990.739 | 96.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3822694 | 10.40208 | 83898.442 | 99.05 | | ^3B1 | 2 | 0.4804286 | 13.07313 | 105441.892 | 99.22 | | ^3B1 | 3 | 0.6074078 | 16.52841 | 133310.601 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3948435 | 10.74424 | 86658.124 | 96.51 | | ^1B2 | 2 | 0.5177066 | 14.08751 | 113623.459 | 96.58 | | ^1B2 | 3 | 0.6287321 | 17.10867 | 137990.739 | 96.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3822694 | 10.40208 | 83898.442 | 99.05 | | ^3B2 | 2 | 0.4804286 | 13.07313 | 105441.892 | 99.22 | | ^3B2 | 3 | 0.6074078 | 16.52841 | 133310.601 | 99.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6169584 | 16.78829 | 135406.712 | 96.34 | | ^1A2 | 2 | 0.6192123 | 16.84962 | 135901.395 | 96.54 | | ^1A2 | 3 | 0.6888510 | 18.74459 | 151185.326 | 96.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5989052 | 16.29704 | 131444.493 | 99.16 | | ^3A2 | 2 | 0.6204767 | 16.88403 | 136178.888 | 98.94 | | ^3A2 | 3 | 0.6578948 | 17.90223 | 144391.216 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.7892728278 2 ^1A1 -457.7403480400 3 ^1A1 -457.7006048996 1 ^3A1 -457.8075689894 2 ^3A1 -457.7852638574 3 ^3A1 -457.7584010657 1 ^1B1 -457.9624628689 2 ^1B1 -457.8395997612 3 ^1B1 -457.7285742648 1 ^3B1 -457.9750369030 2 ^3B1 -457.8768777236 3 ^3B1 -457.7498985428 1 ^1B2 -457.9624628689 2 ^1B2 -457.8395997612 3 ^1B2 -457.7285742648 1 ^3B2 -457.9750369030 2 ^3B2 -457.8768777236 3 ^3B2 -457.7498985428 1 ^1A2 -457.7403479556 2 ^1A2 -457.7380940138 3 ^1A2 -457.6684553025 1 ^3A2 -457.7584011542 2 ^3A2 -457.7368296636 3 ^3A2 -457.6994115430 Total SCF energy: -458.0846309031 Total RSTAR energy: -458.3573063373 Total CC3 energy: -458.3655171823 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5653029 | 15.38267 | 124069.639 | 92.91 | | ^1A1 | 2 | 0.6151662 | 16.73952 | 135013.375 | 96.49 | | ^1A1 | 3 | 0.6544951 | 17.80972 | 143645.078 | 94.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5481839 | 14.91684 | 120312.455 | 98.37 | | ^3A1 | 2 | 0.5713397 | 15.54694 | 125394.559 | 99.09 | | ^3A1 | 3 | 0.5976971 | 16.26416 | 131179.339 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3930418 | 10.69521 | 86262.697 | 95.90 | | ^1B1 | 2 | 0.5162382 | 14.04756 | 113301.181 | 96.12 | | ^1B1 | 3 | 0.6270354 | 17.06250 | 137618.369 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3809544 | 10.36630 | 83609.817 | 98.87 | | ^3B1 | 2 | 0.4797938 | 13.05585 | 105302.574 | 99.12 | | ^3B1 | 3 | 0.6061677 | 16.49466 | 133038.439 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3930418 | 10.69521 | 86262.697 | 95.90 | | ^1B2 | 2 | 0.5162382 | 14.04756 | 113301.181 | 96.12 | | ^1B2 | 3 | 0.6270354 | 17.06250 | 137618.369 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3809544 | 10.36630 | 83609.817 | 98.87 | | ^3B2 | 2 | 0.4797938 | 13.05585 | 105302.574 | 99.12 | | ^3B2 | 3 | 0.6061677 | 16.49466 | 133038.439 | 98.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6151646 | 16.73948 | 135013.023 | 95.73 | | ^1A2 | 2 | 0.6175911 | 16.80551 | 135545.572 | 95.98 | | ^1A2 | 3 | 0.6882356 | 18.72784 | 151050.253 | 96.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5976814 | 16.26374 | 131175.912 | 99.02 | | ^3A2 | 2 | 0.6190402 | 16.84494 | 135863.623 | 98.75 | | ^3A2 | 3 | 0.6578461 | 17.90090 | 144380.522 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.8002143083 2 ^1A1 -457.7503509761 3 ^1A1 -457.7110220425 1 ^3A1 -457.8173332975 2 ^3A1 -457.7941775266 3 ^3A1 -457.7678201300 1 ^1B1 -457.9724754104 2 ^1B1 -457.8492790113 3 ^1B1 -457.7384817519 1 ^3B1 -457.9845628221 2 ^3B1 -457.8857233465 3 ^3B1 -457.7593494451 1 ^1B2 -457.9724754104 2 ^1B2 -457.8492790113 3 ^1B2 -457.7384817519 1 ^3B2 -457.9845628221 2 ^3B2 -457.8857233465 3 ^3B2 -457.7593494451 1 ^1A2 -457.7503525810 2 ^1A2 -457.7479261082 3 ^1A2 -457.6772815840 1 ^3A2 -457.7678357463 2 ^3A2 -457.7464769634 3 ^3A2 -457.7076711119 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4047.800 1024.982 Date and time (Linux) : Thu Jan 16 09:06:41 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 7 minutes 28 seconds Total wall time used in DALTON: 17 minutes 5 seconds Date and time (Linux) : Thu Jan 16 09:06:41 2020 Host name : nazare094.cluster