************************************************************************ *************** 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 08:38:33 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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 0.07563587 Isotope 1 1 : 0.00000000 0.00000000 -2.62436413 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 -2.6243641256 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.999748 0.000000 1.000000 0.000000 IC 1.999748 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 252721.36 MHz ( 8.429877 cm-1) @ Nuclear repulsion energy : 6.296296296296 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 -1.33855426 -3.40226535 -11.34873562 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 0.26 seconds Total CPU time used in HERMIT: 0.30 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 -104.884298 -10.685800 -8.072590 -2.455972 -0.688900 -0.296425 -0.222224 -0.149865 -0.020073 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 08:38:33 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 -Implicit frozen core calculation -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 -460.019452055 1.26D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003831 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.088597059 2.53D-01 -6.91D-02 5 2 2 0 Virial theorem: -V/T = 1.999754 @ MULPOP H 0.15; Cl -0.15; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.093492733 7.13D-02 -4.90D-03 5 2 2 0 Virial theorem: -V/T = 2.000771 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.094049239 2.02D-02 -5.57D-04 5 2 2 0 Virial theorem: -V/T = 2.000476 @ MULPOP H 0.17; Cl -0.17; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.094130939 4.69D-03 -8.17D-05 5 2 2 0 Virial theorem: -V/T = 2.000509 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 6 -460.094135132 1.25D-03 -4.19D-06 5 2 2 0 Virial theorem: -V/T = 2.000510 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 7 -460.094135341 2.05D-04 -2.09D-07 5 2 2 0 Virial theorem: -V/T = 2.000513 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 8 -460.094135348 4.02D-05 -7.42D-09 5 2 2 0 Virial theorem: -V/T = 2.000512 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 9 -460.094135349 3.90D-06 -2.28D-10 5 2 2 0 Virial theorem: -V/T = 2.000513 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 10 -460.094135349 6.00D-07 -1.36D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.094135348630 6.00D-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 -104.85662535 -10.57716402 -8.04394038 -1.09172973 -0.59123190 0.08968456 0.30790747 0.37487743 0.52481116 0.66135094 0.85779061 1.40199947 1.46746007 1.76602546 1.97989110 2.23697832 2.25813382 2.35703403 3.02040550 3.49272095 4.14533266 4.57125259 4.74125383 4.90549920 6.04828750 2 B1 -8.04217150 -0.47204486 0.43409548 0.56486743 1.02157038 1.73251629 2.21889876 2.41105735 2.49842033 3.88137891 4.16283165 4.37469980 3 B2 -8.04217150 -0.47204486 0.43409548 0.56486743 1.02157038 1.73251629 2.21889876 2.41105735 2.49842033 3.88137891 4.16283165 4.37469980 4 A2 0.66135094 2.23697832 2.35703403 3.49272095 E(LUMO) : 0.08968456 au (symmetry 1) - E(HOMO) : -0.47204486 au (symmetry 2) ------------------------------------------ gap : 0.56172942 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.116 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.094135348630 @ Nuclear repulsion: 6.296296296296 @ Electronic energy: -466.390431644926 @ Final gradient norm: 0.000000599695 Date and time (Linux) : Thu Jan 16 08:38:33 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 -0.0000 -0.0008 -0.0013 0.2693 0.6027 -0.5214 -0.0303 2 H :s -0.0000 0.0001 0.0013 -0.0562 -0.0199 0.2292 1.6466 3 H :s -0.0000 -0.0002 0.0004 -0.0867 -0.1285 -1.3743 -1.2191 4 H :pz -0.0000 -0.0001 -0.0001 0.0083 0.0097 0.0160 0.0097 5 H :pz -0.0000 -0.0001 0.0006 0.0164 0.0323 -0.0189 -0.0592 6 H :dxx 0.0000 -0.0000 -0.0000 0.0004 -0.0016 -0.0123 -0.0691 7 H :dyy 0.0000 -0.0000 -0.0000 0.0004 -0.0016 -0.0123 -0.0691 8 H :dzz -0.0000 0.0000 0.0001 0.0029 0.0021 -0.0168 -0.0688 9 Cl :s 1.0000 0.0007 0.0001 -0.0013 0.0011 -0.0131 0.0010 10 Cl :s -0.0001 -0.9947 0.0040 -0.0143 0.0009 -0.0770 -0.0110 11 Cl :s -0.0004 0.0115 -0.0027 0.9180 -0.2411 0.1070 -0.0513 12 Cl :s 0.0000 -0.0048 -0.0009 0.0041 0.0053 -0.1136 0.2007 13 Cl :s 0.0002 0.0025 0.0008 -0.0087 -0.1431 1.3175 -0.6256 14 Cl :pz -0.0000 0.0044 1.0065 0.0070 0.0230 0.1481 -0.1507 15 Cl :pz 0.0001 0.0021 0.0248 -0.0435 -0.6955 0.0341 -0.3359 16 Cl :pz 0.0000 -0.0001 -0.0087 -0.0030 -0.0184 -0.2153 0.2235 17 Cl :pz -0.0000 -0.0012 -0.0112 0.0095 0.0455 -0.8868 0.5929 20 Cl :dzz 0.0001 -0.0016 0.0001 0.0086 0.0218 -0.0338 0.0840 21 Cl :dxx 0.0000 -0.0022 0.0001 0.0017 -0.0005 -0.0968 0.0921 22 Cl :dyy 0.0000 -0.0022 0.0001 0.0017 -0.0005 -0.0968 0.0921 23 Cl :dzz 0.0000 -0.0017 -0.0001 0.0075 0.0309 -0.1113 0.2552 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0010 0.0016 -0.0243 0.0291 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0010 0.0016 -0.0243 0.0291 26 Cl :fzzz -0.0000 -0.0002 -0.0018 -0.0021 -0.0056 -0.0267 0.0200 Orbital 8 9 10 11 12 13 14 1 H :s 0.0755 -0.3951 0.0000 -0.4661 -1.7436 -0.1940 -4.7245 2 H :s -0.2784 -0.0398 -0.0000 1.4570 -0.2727 -0.3617 5.3606 3 H :s 0.6026 2.2337 -0.0000 -0.1357 -0.7706 0.5519 1.6759 4 H :pz 0.0035 -0.0280 -0.0000 0.0261 0.1176 0.0028 -0.1238 5 H :pz -0.0983 0.2967 0.0000 -0.5516 -2.2771 -0.2555 0.6677 6 H :dxx 0.0080 0.0000 -0.0050 -0.0599 -0.0743 -0.0027 -0.3106 7 H :dyy 0.0080 0.0000 0.0050 -0.0599 -0.0743 -0.0027 -0.3106 8 H :dzz 0.0121 0.0284 -0.0000 -0.0472 -0.1569 -0.0338 -0.3446 9 Cl :s 0.0204 0.0533 0.0000 0.0091 -0.0039 -0.2093 -0.0168 10 Cl :s 0.0505 0.3121 0.0000 0.0327 0.0232 -1.7782 -0.1414 11 Cl :s 0.3461 0.8097 0.0000 0.0429 0.2631 -4.8544 -0.3886 12 Cl :s 1.3358 1.0302 -0.0000 0.4119 -0.4510 2.6337 0.3191 13 Cl :s -5.8598 -6.1327 0.0000 -1.7088 3.4044 -5.0009 -1.4700 14 Cl :pz 0.5085 -1.0586 0.0000 -0.6427 -0.6947 0.3121 -2.2880 15 Cl :pz 2.0947 -4.2458 0.0000 -2.2555 -2.8182 0.8348 -7.1845 16 Cl :pz -0.7144 1.4716 0.0000 0.9100 0.8662 -0.5266 3.6369 17 Cl :pz -1.3052 3.7644 -0.0000 1.5859 -0.1942 -0.2446 3.7776 18 Cl :dxx 0.2135 0.1370 -0.0818 0.1200 -0.0804 0.4954 0.0944 19 Cl :dyy 0.2135 0.1370 0.0818 0.1200 -0.0804 0.4954 0.0944 20 Cl :dzz 0.2133 0.1626 -0.0000 -0.0498 -0.0709 0.4476 -0.0702 21 Cl :dxx 0.9719 0.8286 -0.4464 0.5406 -0.6376 1.8615 0.2452 22 Cl :dyy 0.9719 0.8286 0.4464 0.5406 -0.6376 1.8615 0.2452 23 Cl :dzz 1.0286 0.7242 -0.0000 -0.1002 0.6578 2.0640 0.1285 24 Cl :fxxz -0.0797 0.1516 0.0033 0.1071 0.0481 -0.0823 0.3762 25 Cl :fyyz -0.0797 0.1516 -0.0033 0.1071 0.0481 -0.0823 0.3762 26 Cl :fzzz -0.0831 0.1728 0.0000 0.0824 0.0123 -0.0853 0.5104 Orbital 15 1 H :s -4.7353 2 H :s 7.4557 3 H :s 0.9776 4 H :pz -0.0445 5 H :pz 2.0466 6 H :dxx -0.3210 7 H :dyy -0.3210 8 H :dzz -0.3139 10 Cl :s 0.1044 11 Cl :s 0.3740 12 Cl :s -0.6695 13 Cl :s 1.1099 14 Cl :pz 4.5437 15 Cl :pz 14.9454 16 Cl :pz -6.7261 17 Cl :pz -5.6825 18 Cl :dxx -0.0438 19 Cl :dyy -0.0438 20 Cl :dzz -0.1656 21 Cl :dxx -0.3738 22 Cl :dyy -0.3738 23 Cl :dzz -1.3964 24 Cl :fxxz -0.6866 25 Cl :fyyz -0.6866 26 Cl :fzzz -0.7087 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0039 -0.0018 0.0387 -0.0934 0.0136 0.0669 2 H :px 0.0000 -0.0223 -0.0252 -0.4985 1.1524 -0.0843 0.0819 3 H :dxz -0.0000 -0.0031 -0.0024 0.0028 -0.0029 -0.0112 0.1502 4 Cl :px 1.0057 0.0099 1.2922 -0.0629 0.0463 3.8771 -0.0525 5 Cl :px 0.0176 -0.9393 5.0797 -0.1913 0.1061 12.2451 -0.2034 6 Cl :px -0.0084 -0.0145 -1.8108 0.0886 -0.0652 -5.9865 0.0764 7 Cl :px -0.0084 -0.0424 -3.3918 0.3072 -0.4332 -5.3893 0.0617 8 Cl :dxz -0.0005 0.0038 0.0010 0.1454 0.1274 0.0032 -1.0783 9 Cl :dxz 0.0002 0.0101 0.0223 0.6215 0.7753 -0.0383 0.8518 10 Cl :fxxx -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570 11 Cl :fxyy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570 12 Cl :fxzz -0.0012 -0.0054 -0.1996 0.0096 0.0067 -0.7194 0.2755 Orbital 8 9 10 11 12 1 H :px -0.0000 0.1097 1.2187 -0.4200 0.0810 2 H :px 0.0000 -0.4816 -0.6446 0.7226 -0.1662 3 H :dxz 0.0000 0.1878 0.2709 1.0526 -0.3440 4 Cl :px -0.0000 -0.0039 -0.3889 -1.2413 -2.7298 5 Cl :px 0.0000 -0.0646 -1.4004 -4.8520 -11.3982 6 Cl :px 0.0000 -0.0084 0.5661 1.6754 3.4076 7 Cl :px -0.0000 0.1748 0.7094 1.8378 4.6295 8 Cl :dxz -0.0000 0.6475 0.0223 -0.0624 0.0089 9 Cl :dxz 0.0000 -0.6083 -0.0010 0.5347 -0.1461 10 Cl :fxxx -0.2041 -0.1257 0.1329 0.4512 0.9762 11 Cl :fxyy 0.6124 -0.1257 0.1329 0.4512 0.9762 12 Cl :fxzz -0.0000 0.5261 -0.0725 -0.0134 1.1118 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0039 -0.0018 0.0387 -0.0934 0.0136 0.0669 2 H :py 0.0000 -0.0223 -0.0252 -0.4985 1.1524 -0.0843 0.0819 3 H :dyz -0.0000 -0.0031 -0.0024 0.0028 -0.0029 -0.0112 0.1502 4 Cl :py 1.0057 0.0099 1.2922 -0.0629 0.0463 3.8771 -0.0525 5 Cl :py 0.0176 -0.9393 5.0797 -0.1913 0.1061 12.2451 -0.2034 6 Cl :py -0.0084 -0.0145 -1.8108 0.0886 -0.0652 -5.9865 0.0764 7 Cl :py -0.0084 -0.0424 -3.3918 0.3072 -0.4332 -5.3893 0.0617 8 Cl :dyz -0.0005 0.0038 0.0010 0.1454 0.1274 0.0032 -1.0783 9 Cl :dyz 0.0002 0.0101 0.0223 0.6215 0.7753 -0.0383 0.8518 10 Cl :fxxy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570 11 Cl :fyyy -0.0013 -0.0007 -0.2025 0.0087 -0.0099 -0.7095 -0.0570 12 Cl :fyzz -0.0012 -0.0054 -0.1996 0.0096 0.0067 -0.7194 0.2755 Orbital 8 9 10 11 12 1 H :py -0.0000 0.1097 1.2187 -0.4200 0.0810 2 H :py 0.0000 -0.4816 -0.6446 0.7226 -0.1662 3 H :dyz 0.0000 0.1878 0.2709 1.0526 -0.3440 4 Cl :py -0.0000 -0.0039 -0.3889 -1.2413 -2.7298 5 Cl :py 0.0000 -0.0646 -1.4004 -4.8520 -11.3982 6 Cl :py 0.0000 -0.0084 0.5661 1.6754 3.4076 7 Cl :py -0.0000 0.1748 0.7094 1.8378 4.6295 8 Cl :dyz -0.0000 0.6475 0.0223 -0.0624 0.0089 9 Cl :dyz 0.0000 -0.6083 -0.0010 0.5347 -0.1461 10 Cl :fxxy 0.6124 -0.1257 0.1329 0.4512 0.9762 11 Cl :fyyy -0.2041 -0.1257 0.1329 0.4512 0.9762 12 Cl :fyzz 0.0000 0.5261 -0.0725 -0.0134 1.1118 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0100 0.0429 -0.1737 0.9957 2 Cl :dxy 0.1636 -1.2320 -0.0675 0.0902 3 Cl :dxy 0.8927 0.8619 0.0714 -0.1555 4 Cl :fxyz -0.0066 -0.0372 0.9638 0.2888 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 08:38:33 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8566 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5772 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0439 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0422 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0422 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2998207372812658 Iter. 1: Coupled cluster CC2 energy : -460.2997968313077877 Iter. 2: Coupled cluster CC2 energy : -460.3004849101166656 Iter. 3: Coupled cluster CC2 energy : -460.3005592228445266 Iter. 4: Coupled cluster CC2 energy : -460.3005550778254360 Iter. 5: Coupled cluster CC2 energy : -460.3005545085716790 Iter. 6: Coupled cluster CC2 energy : -460.3005547095982024 Iter. 7: Coupled cluster CC2 energy : -460.3005546949769382 Iter. 8: Coupled cluster CC2 energy : -460.3005546910670205 CC2 energy converged to within 0.10D-07 is -460.300554691067 Final 2-norm of the CC vector function: 7.17538005D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0941353486 Total MP2 energy: -460.2998207373 Total CC2 energy: -460.3005546911 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4274517708 11.6315543666 2 0.6047271811 16.4554636679 3 0.6172196296 16.7954004819 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.873102920262966 @@ 1 2 -459.695827509937374 @@ 1 3 -459.683335061508160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0959 % Double Excitation Contribution : 2.9041 % ||T1||/||T2|| : 5.7822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.956109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.038520 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.051575 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.043715 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.039890 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.039890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6956 % Double Excitation Contribution : 2.3044 % ||T1||/||T2|| : 6.5112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.690273 | | 3 3 | 1 1 | 53 | | -0.690270 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041342 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197682 Printed all double excitations greater than 0.030360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9727 % Double Excitation Contribution : 3.0273 % ||T1||/||T2|| : 5.6598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.860117 | | 1 1 | 3 2 | 24 | | 0.217011 | | 2 2 | 2 1 | 44 | | -0.273370 | | 3 3 | 2 1 | 54 | | -0.273373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.046509 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.043281 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.037472 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.037472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034798 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3052072719 8.3051123401 2 0.5540511057 15.0764975093 3 0.5634690104 15.3327717319 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.995347419138739 @@ 1 2 -459.746503585363541 @@ 1 3 -459.737085680687017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4495 % Double Excitation Contribution (+/-): 0.1497 % / 0.4008 % ||T1||/||T2|| : 13.4412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.924862 | | 1 1 | 2 2 | 23 | | -0.300266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.015586 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018863 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.016940 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.016940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4473 % Double Excitation Contribution (+/-): 0.2031 % / 0.3496 % ||T1||/||T2|| : 13.4139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.667202 | | 3 3 | 1 1 | 53 | | 0.667188 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.015030 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.015021 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.023692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3108 % Double Excitation Contribution (+/-): 0.1996 % / 0.4896 % ||T1||/||T2|| : 12.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.275671 | | 1 1 | 2 2 | 23 | | 0.851989 | | 2 2 | 2 1 | 44 | | 0.232961 | | 3 3 | 2 1 | 54 | | 0.233000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.018316 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.017310 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.017311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016603 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2545000050 6.9252974177 2 0.4781179179 13.0102503613 3 0.5558840700 15.1263750036 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.046054686059449 @@ 2 2 -459.822436773180470 @@ 2 3 -459.744670621115517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3964 % Double Excitation Contribution : 3.6036 % ||T1||/||T2|| : 5.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.952070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.083515 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.038630 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.046699 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.038730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3590 % Double Excitation Contribution : 3.6410 % ||T1||/||T2|| : 5.1444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.939315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.071347 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.047540 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.067507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9980 % Double Excitation Contribution : 3.0020 % ||T1||/||T2|| : 5.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.963752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067722 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.036233 | | 1 1 2 1 | 18 10 1 2 | 38 31 | 1388 | -0.035073 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048229 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.036233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034653 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2315212721 6.3000142874 2 0.4572390824 12.4421083478 3 0.5392534470 14.6738327334 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.069033418984134 @@ 2 2 -459.843315608639159 @@ 2 3 -459.761301244045512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0611 % Double Excitation Contribution (+/-): 0.2089 % / 0.7300 % ||T1||/||T2|| : 10.2720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.951605 | | 1 2 | 2 1 | 22 | | -0.231929 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.035147 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9360 % Double Excitation Contribution (+/-): 0.3107 % / 0.7533 % ||T1||/||T2|| : 9.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.209956 | | 1 2 | 2 1 | 22 | | 0.922452 | | 1 2 | 3 1 | 23 | | 0.259804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.032000 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.032753 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.022790 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0924 % Double Excitation Contribution (+/-): 0.2497 % / 0.6579 % ||T1||/||T2|| : 10.4489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.242866 | | 1 2 | 3 1 | 23 | | 0.955019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.019548 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025531 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019054 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2545000050 6.9252974177 2 0.4781179179 13.0102503613 3 0.5558840700 15.1263750036 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.046054686059449 @@ 3 2 -459.822436773180470 @@ 3 3 -459.744670621115517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3964 % Double Excitation Contribution : 3.6036 % ||T1||/||T2|| : 5.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.952070 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.038630 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.038730 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.046699 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.083515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3590 % Double Excitation Contribution : 3.6410 % ||T1||/||T2|| : 5.1444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.939315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.047540 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.071347 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.067507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9980 % Double Excitation Contribution : 3.0020 % ||T1||/||T2|| : 5.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.963752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 16 2 2 | 16 37 | 1636 | -0.035073 | | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.036233 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048229 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067722 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.036233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034653 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2315212721 6.3000142874 2 0.4572390824 12.4421083478 3 0.5392534470 14.6738327334 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.069033418984134 @@ 3 2 -459.843315608639159 @@ 3 3 -459.761301244045512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0611 % Double Excitation Contribution (+/-): 0.2089 % / 0.7300 % ||T1||/||T2|| : 10.2720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.951605 | | 1 3 | 2 1 | 26 | | -0.231929 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025587 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.035147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9360 % Double Excitation Contribution (+/-): 0.3107 % / 0.7533 % ||T1||/||T2|| : 9.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.209956 | | 1 3 | 2 1 | 26 | | 0.922452 | | 1 3 | 3 1 | 27 | | 0.259804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.022790 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.032000 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.032753 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0924 % Double Excitation Contribution (+/-): 0.2497 % / 0.6579 % ||T1||/||T2|| : 10.4489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.242866 | | 1 3 | 3 1 | 27 | | 0.955019 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.019548 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023607 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019054 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6047273275 16.4554676516 2 0.6066785890 16.5085641782 3 0.6488618154 17.6564281578 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.695827363539422 @@ 4 2 -459.693876102031879 @@ 4 3 -459.651692875673461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2909 % Double Excitation Contribution : 2.7091 % ||T1||/||T2|| : 5.9927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688829 | | 3 2 | 1 1 | 9 | | 0.688851 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044430 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.038076 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.038075 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4144 % Double Excitation Contribution : 2.5856 % ||T1||/||T2|| : 6.1381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.683256 | | 3 2 | 1 1 | 9 | | -0.683253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.035701 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.035701 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.035701 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.035701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.032160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4819 % Double Excitation Contribution : 2.5181 % ||T1||/||T2|| : 6.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.681908 | | 3 2 | 2 1 | 10 | | 0.681885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009296 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.007323 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009296 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011177 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.007323 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011180 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.009116 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.013242 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.008519 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.031274 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.013024 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.006508 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031275 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006508 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.007040 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.014022 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.007040 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.014022 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031276 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.007041 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006508 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.014022 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.009116 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.008519 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.013243 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.031277 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.007040 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.013025 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.006508 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.014022 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.018733 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.007228 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.008660 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.018734 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.007228 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.008660 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.006919 | | 1 1 3 2 | 5 1 1 1 | 29 21 | 929 | -0.007460 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | -0.006632 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | 0.006632 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.018735 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.018735 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.007228 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.007228 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.008660 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.008660 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.006920 | | 1 1 3 2 | 5 9 1 1 | 29 29 | 1289 | -0.007460 | | 1 1 3 2 | 9 9 1 1 | 33 29 | 1293 | -0.006632 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.006920 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.006920 | | 1 1 3 2 | 1 13 1 1 | 25 33 | 1465 | -0.007460 | | 1 1 3 2 | 18 13 1 1 | 42 33 | 1482 | 0.007460 | | 1 1 3 2 | 1 17 1 1 | 25 37 | 1645 | 0.006632 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008010 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009109 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.006583 | | 4 1 1 1 | 1 21 1 1 | 1 21 | 2586 | 0.006940 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.017269 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.008364 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.008010 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.011526 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.010121 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.013047 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.006359 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.017270 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.007397 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009109 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.022244 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.010679 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.007653 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.011105 | | 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | 0.006957 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.007515 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008341 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.011105 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009108 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.017270 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008011 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.009137 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.008797 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.019785 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.014240 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | -0.007083 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011435 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.008342 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.007046 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.013128 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.010679 | | 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | 0.006903 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.011105 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.024496 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.015741 | | 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | 0.009230 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.008913 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.011105 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.007101 | | 2 1 3 1 | 9 11 1 2 | 27 32 | 2920 | -0.006918 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.009605 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.007397 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009109 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.006583 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.009138 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.008798 | | 4 2 1 2 | 1 1 2 1 | 5 43 | 3206 | -0.006941 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.017271 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.008365 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.008342 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.008011 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.007653 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.011105 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.007046 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.024497 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.015742 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.011527 | | 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | -0.009231 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.008913 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.007515 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008340 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.013128 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.010679 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.006360 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.019787 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.014240 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | 0.007083 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011436 | | 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | -0.006904 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.011105 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.022245 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.010679 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.010122 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.013048 | | 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | -0.006957 | | 4 3 1 3 | 3 3 1 1 | 3 55 | 3540 | 0.006918 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.011105 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.011105 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.007101 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.009606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197466 Printed all double excitations greater than 0.006347 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5838801711 15.8881876687 2 0.6086076939 16.5610577919 3 0.6211650353 16.9027604321 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.716674519954381 @@ 4 2 -459.691946997164678 @@ 4 3 -459.679389655811292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2848 % Double Excitation Contribution (+/-): 0.1886 % / 0.5266 % ||T1||/||T2|| : 11.7824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.684454 | | 3 2 | 1 1 | 9 | | 0.684457 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.009756 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.004006 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005517 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.004007 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005517 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.009756 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.004727 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.005914 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004048 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.006815 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | 0.010910 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | -0.005844 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | 0.007782 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | -0.013856 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | 0.004246 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | 0.004084 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | 0.007782 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | 0.013856 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | -0.004084 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | -0.004246 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.004728 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004047 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.005914 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.006815 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | 0.010909 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | 0.005844 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | 0.006488 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005527 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.004696 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.006136 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.012776 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | 0.009744 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.005752 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.004189 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.004696 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | 0.009744 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | -0.006489 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.004190 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.004264 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (+) 1330 | -0.003464 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.004264 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016565 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004860 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004910 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | -0.006200 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | -0.008016 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004908 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (-) 3149 | 0.003469 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | 0.009600 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.012016 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008396 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.008654 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | 0.006110 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | -0.008237 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.005403 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.004004 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.013464 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | 0.009599 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.012015 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.013464 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005228 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.004996 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (+) 2522 | 0.003606 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | -0.007591 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004166 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006252 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.005262 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | 0.004721 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | -0.004759 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | 0.006200 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | 0.008016 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004908 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (-) 2529 | 0.003469 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.008670 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005229 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.004996 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.005167 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.005440 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005446 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.004630 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.006339 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004964 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005138 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003783 | | 2 1 3 1 | 7 5 1 2 | 25 26 | (-) 2750 | 0.003795 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (+) 3142 | 0.003606 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | -0.007592 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004166 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006252 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.005262 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | 0.004721 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | -0.004759 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008396 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.008654 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | 0.006111 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | -0.008237 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016565 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.005403 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.004004 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.004630 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.006339 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004964 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005138 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003783 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.008669 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004910 | | 3 2 2 2 | 3 7 1 1 | 11 49 | (-) 3380 | 0.003795 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.005167 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.005440 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005446 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.003383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1666 % Double Excitation Contribution (+/-): 0.1945 % / 0.6389 % ||T1||/||T2|| : 10.9080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.691107 | | 3 2 | 1 1 | 9 | | 0.691108 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021315 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3436 % Double Excitation Contribution (+/-): 0.1698 % / 0.4865 % ||T1||/||T2|| : 12.3027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.680241 | | 3 2 | 2 1 | 10 | | 0.680195 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004501 | | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003818 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004500 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005514 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003819 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005515 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.003572 | | 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.003824 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.003870 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.006342 | | 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | -0.004142 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.008537 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.005887 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.014542 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | -0.003621 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | -0.004012 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006404 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.005887 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.014542 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006404 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.003568 | | 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.003822 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.006347 | | 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | 0.004142 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.003870 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.008538 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | -0.003620 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | 0.004013 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.004548 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.008697 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.009548 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.003649 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.004085 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004478 | | 4 1 2 2 | 2 17 1 1 | 22 37 | (+) 1642 | -0.003836 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004473 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004305 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.009552 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.004552 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.003651 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004476 | | 1 1 3 2 | 3 9 1 1 | 27 29 | (-) 1287 | -0.003471 | | 1 1 3 2 | 5 9 1 1 | 29 29 | (-) 1289 | -0.003690 | | 1 1 3 2 | 9 9 1 1 | 33 29 | (-) 1293 | -0.003339 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004305 | | 1 1 3 2 | 1 11 1 1 | 25 31 | (-) 1375 | -0.003471 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.004091 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (-) 1465 | -0.003690 | | 1 1 3 2 | 1 17 1 1 | 25 37 | (-) 1645 | 0.003340 | | 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | 0.003737 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004474 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004348 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003351 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006648 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.008545 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.004118 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | 0.003975 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003304 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005355 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.004990 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005053 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003744 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.003979 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.005762 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.011189 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.004162 | | 3 1 2 1 | 8 1 1 2 | 16 22 | (-) 2629 | -0.003262 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.003994 | | 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | -0.003521 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.003596 | | 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003462 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.003980 | | 2 1 3 1 | 1 20 1 1 | 19 20 | (+) 2576 | -0.003273 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.004361 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004256 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.012559 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.009106 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007805 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.006659 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.003404 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005925 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.005375 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.003749 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.004091 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.006280 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004645 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004435 | | 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003343 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005529 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.007302 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.011317 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004953 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.007274 | | 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003378 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.004133 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003515 | | 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | 0.003328 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003609 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003742 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004350 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.004361 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004256 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003350 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006648 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.008545 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.004118 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.003750 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.004091 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | -0.003975 | | 4 2 1 2 | 2 3 1 1 | 2 45 | (-) 3259 | -0.003263 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.003995 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.007302 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.011318 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004953 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.007275 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003304 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005356 | | 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003377 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.004133 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.003597 | | 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003462 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.005763 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.006280 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004643 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.012565 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.009108 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007807 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.006659 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.003404 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005923 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005375 | | 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003344 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005529 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.011189 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.004161 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (+) 3308 | 0.003272 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.004989 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004435 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005053 | | 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | -0.003521 | | 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | 0.003328 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003516 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.003241 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.3005546910670205 Iter. 1: Coupled cluster CCSD energy : -460.3155221528523953 Iter. 2: Coupled cluster CCSD energy : -460.3203880665421934 Iter. 3: Coupled cluster CCSD energy : -460.3203875086671246 Iter. 4: Coupled cluster CCSD energy : -460.3204074683810063 Iter. 5: Coupled cluster CCSD energy : -460.3204082721924237 Iter. 6: Coupled cluster CCSD energy : -460.3204087893333281 Iter. 7: Coupled cluster CCSD energy : -460.3204091467029571 Iter. 8: Coupled cluster CCSD energy : -460.3204090883220942 Iter. 9: Coupled cluster CCSD energy : -460.3204090676926512 Iter. 10: Coupled cluster CCSD energy : -460.3204090591068507 CCSD energy converged to within 0.10D-07 is -460.320409059107 Final 2-norm of the CC vector function: 4.75129737D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0941353486 Total RSTAR energy: -460.3005546911 Total CCSD energy: -460.3204090591 +--------------------------------------------+ ! 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: 4491 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 0.4245078704 11.5514467624 2 0.5990732598 16.3016126427 3 0.6117394283 16.6462766209 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.895901188676532 @@ 1 2 -459.721335799293513 @@ 1 3 -459.708669630768384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4740 % Double Excitation Contribution : 4.5260 % ||T1||/||T2|| : 4.5929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.944599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.043579 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.076851 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.053323 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.044114 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.043567 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.043567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3678 % Double Excitation Contribution : 3.6322 % ||T1||/||T2|| : 5.1509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.685265 | | 3 3 | 1 1 | 53 | | -0.685265 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.050569 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.050569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9628 % Double Excitation Contribution : 5.0372 % ||T1||/||T2|| : 4.3419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.847147 | | 1 1 | 3 2 | 24 | | 0.221073 | | 2 2 | 2 1 | 44 | | -0.275828 | | 3 3 | 2 1 | 54 | | -0.275827 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.057659 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.077263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194898 Printed all double excitations greater than 0.044887 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.3031343456 8.2487051451 2 0.5516202712 15.0103511387 3 0.5609260731 15.2635748874 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.017274713514951 @@ 1 2 -459.768788787866072 @@ 1 3 -459.759482986046692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2227 % Double Excitation Contribution (+/-): 0.1565 % / 0.6208 % ||T1||/||T2|| : 11.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.922979 | | 1 1 | 2 2 | 23 | | -0.302237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.018151 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023522 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019521 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2227 % Double Excitation Contribution (+/-): 0.2352 % / 0.5421 % ||T1||/||T2|| : 11.2982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.660656 | | 3 3 | 1 1 | 53 | | 0.660650 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.019459 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.019459 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.017633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0446 % Double Excitation Contribution (+/-): 0.2036 % / 0.7518 % ||T1||/||T2|| : 10.1817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.275258 | | 1 1 | 2 2 | 23 | | 0.841848 | | 2 2 | 2 1 | 44 | | 0.227862 | | 3 3 | 2 1 | 54 | | 0.227876 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.023967 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.020145 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.020145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019549 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.2491463235 6.7796163336 2 0.4748423918 12.9211187611 3 0.5511977672 14.9988542194 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.071262735593109 @@ 2 2 -459.845566667356536 @@ 2 3 -459.769211291890542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9838 % Double Excitation Contribution : 6.0162 % ||T1||/||T2|| : 3.9524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.936616 | | 1 2 | 2 1 | 22 | | -0.195377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.123059 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.054802 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.050480 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.058389 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.051378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193890 Printed all double excitations greater than 0.049056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9579 % Double Excitation Contribution : 5.0421 % ||T1||/||T2|| : 4.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.924542 | | 1 2 | 3 1 | 23 | | 0.199745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.085985 | | 1 1 2 1 | 2 9 1 2 | 22 30 | 1327 | 0.044923 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.073572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.952688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.048174 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.080778 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.042390 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.052019 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.042390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.2283277963 6.2131153914 2 0.4549547132 12.3799474982 3 0.5356654739 14.5761990187 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.092081262789918 @@ 2 2 -459.865454345935575 @@ 2 3 -459.784743585192928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.1779 % / 1.2202 % ||T1||/||T2|| : 8.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.946811 | | 1 2 | 2 1 | 22 | | -0.240034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.052142 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.026158 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.024020 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.028551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6902 % Double Excitation Contribution (+/-): 0.2659 % / 1.0440 % ||T1||/||T2|| : 8.6803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.218996 | | 1 2 | 2 1 | 22 | | 0.913623 | | 1 2 | 3 1 | 23 | | 0.278073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.028054 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.042162 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.024813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7844 % Double Excitation Contribution (+/-): 0.2260 % / 0.9897 % ||T1||/||T2|| : 9.0146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.259518 | | 1 2 | 3 1 | 23 | | 0.948162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.031524 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.030304 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.026720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022051 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.2491463235 6.7796163336 2 0.4748423918 12.9211187611 3 0.5511977672 14.9988542194 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.071262735593109 @@ 3 2 -459.845566667356536 @@ 3 3 -459.769211291890542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9838 % Double Excitation Contribution : 6.0162 % ||T1||/||T2|| : 3.9524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.936616 | | 1 3 | 2 1 | 26 | | -0.195377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.058389 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.051378 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.123059 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.054802 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.050480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193890 Printed all double excitations greater than 0.049056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9579 % Double Excitation Contribution : 5.0421 % ||T1||/||T2|| : 4.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.924542 | | 1 3 | 3 1 | 27 | | 0.199745 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.085985 | | 1 1 3 1 | 21 14 1 2 | 45 35 | 1575 | 0.044923 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.073572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.952688 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.042390 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.048174 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.052019 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.080778 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.042390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.2283277963 6.2131153914 2 0.4549547132 12.3799474982 3 0.5356654739 14.5761990187 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.092081262789918 @@ 3 2 -459.865454345935632 @@ 3 3 -459.784743585192928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.1779 % / 1.2202 % ||T1||/||T2|| : 8.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.946811 | | 1 3 | 2 1 | 26 | | -0.240034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.028551 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.052142 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.026158 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.024020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6902 % Double Excitation Contribution (+/-): 0.2659 % / 1.0440 % ||T1||/||T2|| : 8.6803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.218996 | | 1 3 | 2 1 | 26 | | 0.913623 | | 1 3 | 3 1 | 27 | | 0.278073 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.028054 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.042162 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.024813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7844 % Double Excitation Contribution (+/-): 0.2260 % / 0.9897 % ||T1||/||T2|| : 9.0146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.259518 | | 1 3 | 3 1 | 27 | | 0.948162 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.031524 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.026720 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.030304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022051 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.5990735426 16.3016203368 2 0.6005345237 16.3413756561 3 0.6412137033 17.4483124403 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.721335516540876 @@ 4 2 -459.719874535394752 @@ 4 3 -459.679195355838488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7588 % Double Excitation Contribution : 4.2412 % ||T1||/||T2|| : 4.7516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.683095 | | 3 2 | 1 1 | 9 | | 0.683095 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.056185 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044632 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044632 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.056185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195713 Printed all double excitations greater than 0.041188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9468 % Double Excitation Contribution : 4.0532 % ||T1||/||T2|| : 4.8654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.677183 | | 3 2 | 1 1 | 9 | | -0.677183 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.041943 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.041943 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.041943 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.041943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7807 % Double Excitation Contribution : 4.2193 % ||T1||/||T2|| : 4.7645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.674599 | | 3 2 | 2 1 | 10 | | 0.674577 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.010274 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.008479 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.010273 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011087 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.008479 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011088 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009538 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009539 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.012849 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.016459 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.013430 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.039587 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.017877 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009436 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.039587 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009436 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.010029 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.017252 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.010029 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.017252 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.039588 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.010029 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009436 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.017252 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.012850 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.013430 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.016460 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.039588 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010029 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.017877 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009436 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.017253 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.034610 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.013147 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.014989 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.034610 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.013147 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.014989 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.009836 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.034610 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.034611 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.013147 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.013147 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.014989 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.014989 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.009836 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.009836 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.009836 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011018 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.011690 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.011797 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.026773 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.013288 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011018 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.012896 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.008858 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.012858 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.026774 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.009430 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.011690 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.030458 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.010474 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.009365 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016006 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.009444 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016006 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.011691 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.026773 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011018 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.014184 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.013376 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.018130 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.014209 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011751 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.010394 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010354 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.013182 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.010474 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016006 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.027611 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.017005 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016006 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010850 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.009430 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.011691 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.011797 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.014184 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.013376 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.026774 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.013288 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.010394 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011018 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.009365 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016006 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010354 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.027612 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.017006 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.012897 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.009444 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.013182 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.010474 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.018131 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.014209 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011752 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016006 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.030459 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.010474 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.008858 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.012858 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016006 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016006 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195735 Printed all double excitations greater than 0.008216 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5799896902 15.7823222974 2 0.6018460213 16.3770633200 3 0.6163275155 16.7711248244 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.740419368922403 @@ 4 2 -459.718563037837782 @@ 4 3 -459.704081543573295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0009 % Double Excitation Contribution (+/-): 0.1814 % / 0.8177 % ||T1||/||T2|| : 9.9545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.682862 | | 3 2 | 1 1 | 9 | | 0.682862 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.011303 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.005988 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005419 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.005988 | | 3 2 1 1 | 3 1 2 2 | 13 11 | (-) 463 | 0.004619 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005419 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.011303 | | 3 2 1 1 | 1 3 2 2 | 11 13 | (-) 551 | -0.004619 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.006174 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.007856 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.005646 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.008331 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | 0.012102 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | -0.007220 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | 0.007389 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | -0.016996 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | 0.005766 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.004591 | | 1 2 3 1 | 18 1 1 2 | 42 11 | (-) 492 | 0.005381 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | 0.007389 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | 0.016996 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.004591 | | 3 1 1 2 | 1 1 2 1 | 11 21 | (-) 911 | -0.005381 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | -0.005766 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.006174 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.005646 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.007856 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.008331 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | 0.012102 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | 0.007220 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | 0.006940 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.005538 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | 0.007883 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.006800 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.012894 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | 0.013421 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.006117 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.005918 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | 0.007883 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | 0.013421 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | -0.006940 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.005918 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.006032 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.006032 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.019646 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.005380 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004444 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | -0.005386 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | -0.012069 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004606 | | 4 1 1 1 | 2 21 1 2 | 2 42 | (-) 3175 | -0.004141 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | 0.009901 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.015535 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.008634 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.009801 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | 0.006116 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | -0.010167 | | 3 1 2 1 | 10 19 1 1 | 18 19 | (-) 2547 | -0.004481 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.006233 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.005532 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.015231 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | 0.009901 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.015535 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.015231 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005333 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.006834 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | -0.009959 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.004298 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.005860 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.005899 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | 0.004134 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | -0.005786 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | 0.005386 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | 0.012069 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004606 | | 2 1 3 1 | 1 19 1 1 | 19 19 | (-) 2548 | 0.004060 | | 2 1 3 1 | 8 19 1 1 | 26 19 | (-) 2555 | 0.004141 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.007621 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005333 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.006834 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.004324 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.008248 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.005903 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005181 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.004338 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.007030 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004612 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005543 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | -0.009959 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.004298 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.005860 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.005899 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | 0.004134 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | -0.005786 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.008634 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.009801 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | 0.006116 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | -0.010167 | | 2 1 3 1 | 4 20 1 2 | 22 41 | (-) 3167 | 0.004481 | | 2 1 3 1 | 5 20 1 2 | 23 41 | (-) 3168 | 0.004060 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.019646 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.006233 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.005532 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.004324 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.004338 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.007030 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004612 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005543 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.007621 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004444 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.008248 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.005903 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005181 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.005380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.003998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7427 % Double Excitation Contribution (+/-): 0.1917 % / 1.0657 % ||T1||/||T2|| : 8.8619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.689952 | | 3 2 | 1 1 | 9 | | 0.689952 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.026804 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.026804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0001 % Double Excitation Contribution (+/-): 0.1499 % / 0.8500 % ||T1||/||T2|| : 9.9503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.678837 | | 3 2 | 2 1 | 10 | | 0.678836 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.020011 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.020011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.3204090591068507 Iter. 1: Coupled cluster CC3 energy : -460.3281511543248712 Iter. 2: Coupled cluster CC3 energy : -460.3285436900561081 Iter. 3: Coupled cluster CC3 energy : -460.3286820813553959 Iter. 4: Coupled cluster CC3 energy : -460.3286905438406507 Iter. 5: Coupled cluster CC3 energy : -460.3286885216085125 Iter. 6: Coupled cluster CC3 energy : -460.3286883987357214 Iter. 7: Coupled cluster CC3 energy : -460.3286883464469383 Iter. 8: Coupled cluster CC3 energy : -460.3286882848730670 Iter. 9: Coupled cluster CC3 energy : -460.3286882810159568 CC3 energy converged to within 0.10D-07 is -460.328688281016 Final 2-norm of the CC vector function: 3.17701270D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0941353486 Total RSTAR energy: -460.3204090591 Total CC3 energy: -460.3286882810 +--------------------------------------------+ ! 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: 4491 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= 0.611739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4213151093 11.4645673119 2 0.5970205517 16.2457556142 3 0.6091289928 16.5752430554 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.907373171742961 @@ 1 2 -459.731667729291985 @@ 1 3 -459.719559288256619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6371 % Double Excitation Contribution : 5.3629 % ||T1||/||T2|| : 4.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.047199 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.089222 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.057774 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049020 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.047796 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.047796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.194563 Printed all double excitations greater than 0.046316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4737 % Double Excitation Contribution : 4.5263 % ||T1||/||T2|| : 4.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.683047 | | 3 3 | 1 1 | 53 | | -0.683047 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054706 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2534 % Double Excitation Contribution : 6.7466 % ||T1||/||T2|| : 3.7178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.840868 | | 1 1 | 3 2 | 24 | | 0.213221 | | 2 2 | 2 1 | 44 | | -0.274012 | | 3 3 | 2 1 | 54 | | -0.274012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.062837 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.100938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.193136 Printed all double excitations greater than 0.051948 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= 0.609129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421319 11.464661 2 0.597022 16.245797 3 0.609133 16.575348 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.719555428592116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6372 % Double Excitation Contribution : 5.3628 % ||T1||/||T2|| : 4.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.047200 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.089222 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.057774 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049020 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.047796 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.047796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.194563 Printed all double excitations greater than 0.046316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4737 % Double Excitation Contribution : 4.5263 % ||T1||/||T2|| : 4.5927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.683047 | | 3 3 | 1 1 | 53 | | -0.683047 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054706 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2534 % Double Excitation Contribution : 6.7466 % ||T1||/||T2|| : 3.7178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.840868 | | 1 1 | 3 2 | 24 | | 0.213220 | | 2 2 | 2 1 | 44 | | -0.274013 | | 3 3 | 2 1 | 54 | | -0.274013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.062837 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.100938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.193136 Printed all double excitations greater than 0.051948 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= 0.597022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421344 11.465341 2 0.597039 16.246245 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.731649734040957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6413 % Double Excitation Contribution : 5.3587 % ||T1||/||T2|| : 4.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.047181 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.089171 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.057749 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049006 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.047772 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.047772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4820 % Double Excitation Contribution : 4.5180 % ||T1||/||T2|| : 4.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.683079 | | 3 3 | 1 1 | 53 | | -0.683079 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.054677 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.054677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042511 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421671 11.474238 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421670 11.474227 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.907018172311268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7040 % Double Excitation Contribution : 5.2960 % ||T1||/||T2|| : 4.2287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.046931 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.088211 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.057452 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048705 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.047502 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.047502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046026 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.560926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3031392454 8.2488384759 2 0.5507075471 14.9855146520 3 0.5597305538 15.2310431547 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.025549035608833 @@ 1 2 -459.777980733895504 @@ 1 3 -459.768957727171482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1082 % Double Excitation Contribution (+/-): 0.1800 % / 0.7118 % ||T1||/||T2|| : 10.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.923056 | | 1 1 | 2 2 | 23 | | -0.301059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.020363 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025659 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021189 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0873 % Double Excitation Contribution (+/-): 0.2753 % / 0.6373 % ||T1||/||T2|| : 10.4197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.657957 | | 3 3 | 1 1 | 53 | | 0.657952 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023153 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023153 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8847 % Double Excitation Contribution (+/-): 0.2460 % / 0.8693 % ||T1||/||T2|| : 9.4159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.272294 | | 1 1 | 2 2 | 23 | | 0.839512 | | 2 2 | 2 1 | 44 | | 0.222865 | | 3 3 | 2 1 | 54 | | 0.222867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.026792 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.021518 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.021518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021122 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= 0.559731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303139 8.248837 2 0.550707 14.985511 3 0.559731 15.231045 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 -459.768957672531030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1082 % Double Excitation Contribution (+/-): 0.1800 % / 0.7118 % ||T1||/||T2|| : 10.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.923056 | | 1 1 | 2 2 | 23 | | -0.301058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.020363 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025659 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021189 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0873 % Double Excitation Contribution (+/-): 0.2753 % / 0.6373 % ||T1||/||T2|| : 10.4197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.657957 | | 3 3 | 1 1 | 53 | | 0.657952 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023153 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023153 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8847 % Double Excitation Contribution (+/-): 0.2460 % / 0.8693 % ||T1||/||T2|| : 9.4159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.272293 | | 1 1 | 2 2 | 23 | | 0.839513 | | 2 2 | 2 1 | 44 | | 0.222866 | | 3 3 | 2 1 | 54 | | 0.222868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.026792 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.021518 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.021518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021122 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= 0.550707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303139 8.248826 2 0.550706 14.985485 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.777981824774997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1082 % Double Excitation Contribution (+/-): 0.1800 % / 0.7118 % ||T1||/||T2|| : 10.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.923056 | | 1 1 | 2 2 | 23 | | -0.301058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.020363 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025659 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021189 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0873 % Double Excitation Contribution (+/-): 0.2753 % / 0.6373 % ||T1||/||T2|| : 10.4197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.657957 | | 3 3 | 1 1 | 53 | | 0.657952 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.023153 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.023153 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019107 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303329 8.254005 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303329 8.254004 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.025359190335564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1185 % Double Excitation Contribution (+/-): 0.1778 % / 0.7036 % ||T1||/||T2|| : 10.6042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.923087 | | 1 1 | 2 2 | 23 | | -0.301093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.020139 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.025468 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.021056 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.021056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018777 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.551198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2448068588 6.6615334911 2 0.4722508937 12.8506005111 3 0.5487403758 14.9319851974 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.083881422248908 @@ 2 2 -459.856437387348478 @@ 2 3 -459.779947905215693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6128 % Double Excitation Contribution : 7.3872 % ||T1||/||T2|| : 3.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.928674 | | 1 2 | 2 1 | 22 | | -0.198419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.146578 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.063058 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.056684 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.063183 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.056976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7975 % Double Excitation Contribution : 6.2025 % ||T1||/||T2|| : 3.8888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.196437 | | 1 2 | 2 1 | 22 | | 0.918637 | | 1 2 | 3 1 | 23 | | 0.197272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.105314 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.052087 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.052131 | | 1 1 2 1 | 2 9 1 2 | 22 30 | 1327 | 0.049839 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.082922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7587 % Double Excitation Contribution : 5.2413 % ||T1||/||T2|| : 4.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.948129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.068631 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087853 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045788 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= 0.548740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244811 6.661648 2 0.472251 12.850602 3 0.548742 14.932027 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.779946365975604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6128 % Double Excitation Contribution : 7.3872 % ||T1||/||T2|| : 3.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.928676 | | 1 2 | 2 1 | 22 | | -0.198410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.146578 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.063057 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.056684 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.063183 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.056976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7975 % Double Excitation Contribution : 6.2025 % ||T1||/||T2|| : 3.8888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.196424 | | 1 2 | 2 1 | 22 | | 0.918640 | | 1 2 | 3 1 | 23 | | 0.197267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.105315 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.052088 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.052131 | | 1 1 2 1 | 2 9 1 2 | 22 30 | 1327 | 0.049840 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.082922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7587 % Double Excitation Contribution : 5.2413 % ||T1||/||T2|| : 4.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 23 | | 0.948132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.068630 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087854 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.058658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045788 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= 0.472251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244976 6.666123 2 0.472330 12.852744 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.856358607616357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6614 % Double Excitation Contribution : 7.3386 % ||T1||/||T2|| : 3.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.928977 | | 1 2 | 2 1 | 22 | | -0.198237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.145720 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.062805 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.056508 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.063053 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.056722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192522 Printed all double excitations greater than 0.054180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8411 % Double Excitation Contribution : 6.1589 % ||T1||/||T2|| : 3.9034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.196279 | | 1 2 | 2 1 | 22 | | 0.918905 | | 1 2 | 3 1 | 23 | | 0.197264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.104575 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.051873 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.051831 | | 1 1 2 1 | 2 9 1 2 | 22 30 | 1327 | 0.049708 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.082547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193743 Printed all double excitations greater than 0.049634 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245432 6.678548 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245431 6.678529 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.083256847666405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7835 % Double Excitation Contribution : 7.2165 % ||T1||/||T2|| : 3.5857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.929732 | | 1 2 | 2 1 | 22 | | -0.197813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.143555 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.062159 | | 2 1 1 1 | 5 8 1 2 | 5 29 | 1265 | 0.056043 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | 0.062711 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.056117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192648 Printed all double excitations greater than 0.053727 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.535665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2253938983 6.1332799661 2 0.4531584346 12.3310682719 3 0.5334064884 14.5147288970 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.103294382685306 @@ 2 2 -459.875529846413883 @@ 2 3 -459.795281792575565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2924 % Double Excitation Contribution (+/-): 0.2137 % / 1.4940 % ||T1||/||T2|| : 7.5868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.944668 | | 1 2 | 2 1 | 22 | | -0.241881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.062417 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.029935 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026900 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3451 % Double Excitation Contribution (+/-): 0.3605 % / 1.2944 % ||T1||/||T2|| : 7.7089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.221215 | | 1 2 | 2 1 | 22 | | 0.912688 | | 1 2 | 3 1 | 23 | | 0.275372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.035902 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.051381 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026294 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4241 % Double Excitation Contribution (+/-): 0.2800 % / 1.2959 % ||T1||/||T2|| : 7.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.259408 | | 1 2 | 3 1 | 23 | | 0.946347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.049438 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033324 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025107 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= 0.533406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225393 6.133267 2 0.453155 12.330974 3 0.533405 14.514696 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.795283002533040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2924 % Double Excitation Contribution (+/-): 0.2137 % / 1.4940 % ||T1||/||T2|| : 7.5868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.944670 | | 1 2 | 2 1 | 22 | | -0.241872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.062418 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.029935 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026900 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.032096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3451 % Double Excitation Contribution (+/-): 0.3605 % / 1.2944 % ||T1||/||T2|| : 7.7089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.221202 | | 1 2 | 2 1 | 22 | | 0.912696 | | 1 2 | 3 1 | 23 | | 0.275358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.035902 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.051381 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026295 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4241 % Double Excitation Contribution (+/-): 0.2800 % / 1.2959 % ||T1||/||T2|| : 7.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.259387 | | 1 2 | 3 1 | 23 | | 0.946353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.049438 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.033324 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.030067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025107 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= 0.453155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225527 6.136902 2 0.453214 12.332583 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.875474189011584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3038 % Double Excitation Contribution (+/-): 0.2123 % / 1.4840 % ||T1||/||T2|| : 7.6128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.944779 | | 1 2 | 2 1 | 22 | | -0.241716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.062040 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.029829 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026820 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3588 % Double Excitation Contribution (+/-): 0.3564 % / 1.2848 % ||T1||/||T2|| : 7.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.221075 | | 1 2 | 2 1 | 22 | | 0.912824 | | 1 2 | 3 1 | 23 | | 0.275293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.035573 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.051050 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.026139 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025621 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225879 6.146492 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225879 6.146492 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.102808842173602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3324 % Double Excitation Contribution (+/-): 0.2091 % / 1.4585 % ||T1||/||T2|| : 7.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.945027 | | 1 2 | 2 1 | 22 | | -0.241381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.061030 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.029520 | | 2 1 1 1 | 5 8 1 2 | 5 29 | (-) 1265 | -0.026597 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025827 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.551198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2448068588 6.6615334911 2 0.4722508937 12.8506005111 3 0.5487403758 14.9319851974 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.083881422248908 @@ 3 2 -459.856437387348478 @@ 3 3 -459.779947905215693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6128 % Double Excitation Contribution : 7.3872 % ||T1||/||T2|| : 3.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.928674 | | 1 3 | 2 1 | 26 | | -0.198419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.063183 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.056976 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.146578 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.063058 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.056684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7975 % Double Excitation Contribution : 6.2025 % ||T1||/||T2|| : 3.8888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.196437 | | 1 3 | 2 1 | 26 | | 0.918637 | | 1 3 | 3 1 | 27 | | 0.197272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.052131 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.105314 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.052087 | | 1 1 3 1 | 21 14 1 2 | 45 35 | 1575 | 0.049839 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.082922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7587 % Double Excitation Contribution : 5.2413 % ||T1||/||T2|| : 4.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.948129 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.068631 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058658 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045788 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= 0.548740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244811 6.661648 2 0.472251 12.850602 3 0.548742 14.932027 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.779946365975604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6128 % Double Excitation Contribution : 7.3872 % ||T1||/||T2|| : 3.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.928676 | | 1 3 | 2 1 | 26 | | -0.198410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.063183 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.056976 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.146578 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.063057 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.056684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7975 % Double Excitation Contribution : 6.2025 % ||T1||/||T2|| : 3.8888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.196424 | | 1 3 | 2 1 | 26 | | 0.918640 | | 1 3 | 3 1 | 27 | | 0.197267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.052131 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.105315 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.052088 | | 1 1 3 1 | 21 14 1 2 | 45 35 | 1575 | 0.049840 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.082922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7587 % Double Excitation Contribution : 5.2413 % ||T1||/||T2|| : 4.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.948132 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.068630 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.058658 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045788 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= 0.472251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244976 6.666123 2 0.472330 12.852744 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.856358607616357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6614 % Double Excitation Contribution : 7.3386 % ||T1||/||T2|| : 3.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.928977 | | 1 3 | 2 1 | 26 | | -0.198237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.063053 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.056722 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.145720 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.062805 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.056508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192522 Printed all double excitations greater than 0.054180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8411 % Double Excitation Contribution : 6.1589 % ||T1||/||T2|| : 3.9034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.196279 | | 1 3 | 2 1 | 26 | | 0.918905 | | 1 3 | 3 1 | 27 | | 0.197264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.051831 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.104575 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.051873 | | 1 1 3 1 | 21 14 1 2 | 45 35 | 1575 | 0.049708 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.082547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193743 Printed all double excitations greater than 0.049634 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245432 6.678548 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245431 6.678529 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.083256847666405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7835 % Double Excitation Contribution : 7.2165 % ||T1||/||T2|| : 3.5857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.929732 | | 1 3 | 2 1 | 26 | | -0.197813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | 0.062711 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.056117 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.143555 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.062159 | | 1 1 3 1 | 4 13 1 2 | 28 34 | 1513 | 0.056043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192648 Printed all double excitations greater than 0.053727 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.535665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2253938983 6.1332799661 2 0.4531584346 12.3310682719 3 0.5334064884 14.5147288970 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.103294382685306 @@ 3 2 -459.875529846413883 @@ 3 3 -459.795281792575565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2924 % Double Excitation Contribution (+/-): 0.2137 % / 1.4940 % ||T1||/||T2|| : 7.5868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.944668 | | 1 3 | 2 1 | 26 | | -0.241881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032096 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.062417 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.029935 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3451 % Double Excitation Contribution (+/-): 0.3605 % / 1.2944 % ||T1||/||T2|| : 7.7089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.221215 | | 1 3 | 2 1 | 26 | | 0.912688 | | 1 3 | 3 1 | 27 | | 0.275372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026294 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.035902 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.051381 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4241 % Double Excitation Contribution (+/-): 0.2800 % / 1.2959 % ||T1||/||T2|| : 7.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.259408 | | 1 3 | 3 1 | 27 | | 0.946347 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.049438 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030067 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025107 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= 0.533406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225393 6.133267 2 0.453155 12.330974 3 0.533405 14.514696 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.795283002533040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2924 % Double Excitation Contribution (+/-): 0.2137 % / 1.4940 % ||T1||/||T2|| : 7.5868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.944670 | | 1 3 | 2 1 | 26 | | -0.241872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.032096 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.062418 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.029935 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3451 % Double Excitation Contribution (+/-): 0.3605 % / 1.2944 % ||T1||/||T2|| : 7.7089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.221202 | | 1 3 | 2 1 | 26 | | 0.912696 | | 1 3 | 3 1 | 27 | | 0.275358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026295 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.035902 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.051381 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198338 Printed all double excitations greater than 0.025729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4241 % Double Excitation Contribution (+/-): 0.2800 % / 1.2959 % ||T1||/||T2|| : 7.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.259387 | | 1 3 | 3 1 | 27 | | 0.946353 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.049438 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.030067 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.033324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025107 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= 0.453155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225527 6.136902 2 0.453214 12.332583 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.875474189011641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3038 % Double Excitation Contribution (+/-): 0.2123 % / 1.4840 % ||T1||/||T2|| : 7.6128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.944779 | | 1 3 | 2 1 | 26 | | -0.241716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031934 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.062040 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.029829 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198297 Printed all double excitations greater than 0.026048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3588 % Double Excitation Contribution (+/-): 0.3564 % / 1.2848 % ||T1||/||T2|| : 7.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.221075 | | 1 3 | 2 1 | 26 | | 0.912824 | | 1 3 | 3 1 | 27 | | 0.275293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.026139 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.035573 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.051050 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025621 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225879 6.146492 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225879 6.146492 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.102808842173602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3324 % Double Excitation Contribution (+/-): 0.2091 % / 1.4585 % ||T1||/||T2|| : 7.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.945027 | | 1 3 | 2 1 | 26 | | -0.241381 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031563 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.061030 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.029520 | | 1 1 3 1 | 4 13 1 2 | 28 34 | (-) 1513 | -0.026597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025827 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.641214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5969835146 16.2447477832 2 0.5986850412 16.2910486758 3 0.6399640501 17.4143076489 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.731704766400867 @@ 4 2 -459.730003239855989 @@ 4 3 -459.688724230876232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6046 % Double Excitation Contribution : 5.3954 % ||T1||/||T2|| : 4.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.679956 | | 3 2 | 1 1 | 9 | | 0.679956 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.058834 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059284 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049761 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049761 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2582 % Double Excitation Contribution : 4.7418 % ||T1||/||T2|| : 4.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.675469 | | 3 2 | 1 1 | 9 | | -0.675469 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.046690 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.046690 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.046690 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.046690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1019 % Double Excitation Contribution : 4.8981 % ||T1||/||T2|| : 4.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.672695 | | 3 2 | 2 1 | 10 | | 0.672695 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.010359 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.008886 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.010359 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011369 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.008886 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011369 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009505 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009505 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.014289 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017903 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.013360 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.041560 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.018344 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009582 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.041560 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009582 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.010718 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.017507 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.010718 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.017507 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.041560 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.010718 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009582 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.017507 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.014289 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.013360 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017903 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.041560 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010718 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.018344 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009582 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.017507 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.041566 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.015608 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.017011 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.041566 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.015608 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.017011 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.010388 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.041566 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.041566 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.015608 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.015608 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.017011 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.017011 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.010388 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.010388 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.010388 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011109 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.012871 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.011562 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.028230 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.013815 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011109 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.013874 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.009888 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.014271 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.028230 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.010369 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.012871 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.033111 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.012328 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.009298 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.009547 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016054 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.009596 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016054 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.012870 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.028230 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011109 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.015253 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014402 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.023346 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.017199 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.013482 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.010923 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010436 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.015208 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.012328 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016054 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.030475 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.018520 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016054 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010974 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.010369 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.012870 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.011561 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.015253 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014402 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.028230 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.013815 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.010923 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011109 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.009298 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.009547 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016054 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010436 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.030475 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.018520 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.013874 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.009596 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.015208 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.012328 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.023346 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.017199 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.013482 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016054 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.033111 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.012328 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.009888 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.014271 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016054 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016054 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.008853 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= 0.639964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.596985 16.244779 2 0.598686 16.291068 3 0.639965 17.414330 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.688723414651122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6046 % Double Excitation Contribution : 5.3954 % ||T1||/||T2|| : 4.1874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.679956 | | 3 2 | 1 1 | 9 | | 0.679956 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.058834 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059284 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049761 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049761 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2582 % Double Excitation Contribution : 4.7418 % ||T1||/||T2|| : 4.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.675469 | | 3 2 | 1 1 | 9 | | -0.675469 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.046690 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.046690 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.046690 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.046690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1019 % Double Excitation Contribution : 4.8981 % ||T1||/||T2|| : 4.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.672695 | | 3 2 | 2 1 | 10 | | 0.672695 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.010359 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.008886 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.010359 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011369 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.008886 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011369 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.009505 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.009505 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | 0.014289 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.017903 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | -0.013360 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.041560 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.018344 | | 1 2 3 1 | 7 2 1 1 | 31 2 | 76 | -0.009582 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.041560 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009582 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | 0.010718 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.017507 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.010718 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.017507 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.041560 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.010718 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009582 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.017507 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | -0.014289 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | 0.013360 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.017903 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.041560 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010718 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.018344 | | 3 1 1 2 | 2 15 1 1 | 2 35 | 1532 | -0.009582 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.017507 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.041566 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.015608 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | -0.017011 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.041566 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.015608 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | -0.017011 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.010388 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.041566 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.041566 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.015608 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.015608 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | -0.017011 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | 0.017011 | | 1 1 3 2 | 3 9 1 1 | 27 29 | 1287 | -0.010388 | | 1 1 3 2 | 1 11 1 1 | 25 31 | 1375 | -0.010388 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.010388 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011109 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.012871 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.011562 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.028230 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.013815 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.011109 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.013874 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.009888 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.014271 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.028230 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.010369 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.012871 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.033111 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.012328 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.009298 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.009547 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.016054 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.009596 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.016054 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.012870 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.028230 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011109 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | 0.015253 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.014402 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | 0.023346 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.017199 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.013482 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.010923 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010436 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.015208 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.012328 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.016054 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.030475 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.018520 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.016054 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010974 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.010369 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.012870 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.011561 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | -0.015253 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.014402 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.028230 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.013815 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.010923 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.011109 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.009298 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.009547 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.016054 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010436 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.030475 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.018520 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.013874 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.009596 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.015208 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.012328 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | -0.023346 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.017199 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.013482 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.016054 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.033111 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.012328 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.009888 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.014271 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.016054 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.016054 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.008853 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= 0.598686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597038 16.246244 2 0.598725 16.292135 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.729963311384040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6492 % Double Excitation Contribution : 5.3508 % ||T1||/||T2|| : 4.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.680110 | | 3 2 | 1 1 | 9 | | 0.680110 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.056824 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059226 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049666 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049666 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194576 Printed all double excitations greater than 0.046263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2699 % Double Excitation Contribution : 4.7301 % ||T1||/||T2|| : 4.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.675511 | | 3 2 | 1 1 | 9 | | -0.675511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.046602 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.046602 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.046602 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.046602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.195213 Printed all double excitations greater than 0.043498 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.597038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.597040 16.246284 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.731648311061008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6492 % Double Excitation Contribution : 5.3508 % ||T1||/||T2|| : 4.2058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.680110 | | 3 2 | 1 1 | 9 | | 0.680110 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.056824 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.059226 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049666 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049666 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.059226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194576 Printed all double excitations greater than 0.046263 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.616328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5785098369 15.7420534416 2 0.5985739915 16.2880268606 3 0.6090583852 16.5733217272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.750178444097912 @@ 4 2 -459.730114289523556 @@ 4 3 -459.719629895771675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8212 % Double Excitation Contribution (+/-): 0.2158 % / 0.9630 % ||T1||/||T2|| : 9.1560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.683962 | | 3 2 | 1 1 | 9 | | 0.683962 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022096 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8086 % Double Excitation Contribution (+/-): 0.2248 % / 5.9666 % ||T1||/||T2|| : 3.8925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.678812 | | 3 2 | 1 1 | 9 | | 0.678812 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.189629 | | 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | -0.059988 | | 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | -0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.193710 Printed all double excitations greater than 0.049765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6789 % Double Excitation Contribution (+/-): 0.4227 % / 44.8984 % ||T1||/||T2|| : 1.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.448098 | | 2 3 | 2 1 | 20 | | -0.267641 | | 3 2 | 1 1 | 9 | | 0.448098 | | 3 2 | 2 1 | 10 | | 0.267641 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.590042 | | 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | 0.150778 | | 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | 0.150778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.147890 Printed all double excitations greater than 0.134642 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= 0.609058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578508 15.742014 2 0.598629 16.289525 3 0.609336 16.580875 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= 0.609336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578508 15.742015 2 0.598627 16.289473 3 0.609326 16.580614 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.719361897049566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8212 % Double Excitation Contribution (+/-): 0.2158 % / 0.9630 % ||T1||/||T2|| : 9.1560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.683962 | | 3 2 | 1 1 | 9 | | 0.683962 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022096 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0816 % Double Excitation Contribution (+/-): 0.2251 % / 5.6933 % ||T1||/||T2|| : 3.9870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.679642 | | 3 2 | 1 1 | 9 | | 0.679642 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.183939 | | 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | -0.058546 | | 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | -0.058546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.193991 Printed all double excitations greater than 0.048656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.5470 % Double Excitation Contribution (+/-): 0.4250 % / 46.0280 % ||T1||/||T2|| : 1.0736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.440372 | | 2 3 | 2 1 | 20 | | -0.269893 | | 3 2 | 1 1 | 9 | | 0.440372 | | 3 2 | 2 1 | 10 | | 0.269893 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.597410 | | 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | 0.153097 | | 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | 0.153097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.146352 Printed all double excitations greater than 0.136313 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= 0.598627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578506 15.741958 2 0.598727 16.292178 Converged root to diff. -0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.729961727394766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8212 % Double Excitation Contribution (+/-): 0.2158 % / 0.9630 % ||T1||/||T2|| : 9.1560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.683962 | | 3 2 | 1 1 | 9 | | 0.683962 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022096 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4431 % Double Excitation Contribution (+/-): 0.2252 % / 5.3317 % ||T1||/||T2|| : 4.1226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.680741 | | 3 2 | 1 1 | 9 | | 0.680741 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.176195 | | 4 1 2 2 | 2 5 1 1 | 22 25 | (-) 1102 | -0.056505 | | 4 1 2 2 | 1 6 1 1 | 21 26 | (-) 1146 | -0.056505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194364 Printed all double excitations greater than 0.047146 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578542 15.742919 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.750146629900996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8235 % Double Excitation Contribution (+/-): 0.2152 % / 0.9612 % ||T1||/||T2|| : 9.1652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.683970 | | 3 2 | 1 1 | 9 | | 0.683970 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.022068 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.022068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021693 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0941353486 Total MP2 energy: -460.2998207373 Total CC2 energy: -460.3005546911 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4274518 | 11.63155 | 93814.819 | 97.10 | | ^1A1 | 2 | 0.6047272 | 16.45546 | 132722.274 | 97.70 | | ^1A1 | 3 | 0.6172196 | 16.79540 | 135464.049 | 96.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3052073 | 8.30511 | 66985.253 | 99.45 | | ^3A1 | 2 | 0.5540511 | 15.07650 | 121600.161 | 99.45 | | ^3A1 | 3 | 0.5634690 | 15.33277 | 123667.152 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2545000 | 6.92530 | 55856.294 | 96.40 | | ^1B1 | 2 | 0.4781179 | 13.01025 | 104934.753 | 96.36 | | ^1B1 | 3 | 0.5558841 | 15.12638 | 122002.450 | 97.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2315213 | 6.30001 | 50813.045 | 99.06 | | ^3B1 | 2 | 0.4572391 | 12.44211 | 100352.378 | 98.94 | | ^3B1 | 3 | 0.5392534 | 14.67383 | 118352.450 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2545000 | 6.92530 | 55856.294 | 96.40 | | ^1B2 | 2 | 0.4781179 | 13.01025 | 104934.753 | 96.36 | | ^1B2 | 3 | 0.5558841 | 15.12638 | 122002.450 | 97.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2315213 | 6.30001 | 50813.045 | 99.06 | | ^3B2 | 2 | 0.4572391 | 12.44211 | 100352.378 | 98.94 | | ^3B2 | 3 | 0.5392534 | 14.67383 | 118352.450 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6047273 | 16.45547 | 132722.306 | 97.29 | | ^1A2 | 2 | 0.6066786 | 16.50856 | 133150.558 | 97.41 | | ^1A2 | 3 | 0.6488618 | 17.65643 | 142408.706 | 97.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5838802 | 15.88819 | 128146.884 | 99.28 | | ^3A2 | 2 | 0.6086077 | 16.56106 | 133573.948 | 99.17 | | ^3A2 | 3 | 0.6211650 | 16.90276 | 136329.966 | 99.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8731029203 2 ^1A1 -459.6958275099 3 ^1A1 -459.6833350615 1 ^3A1 -459.9953474191 2 ^3A1 -459.7465035854 3 ^3A1 -459.7370856807 1 ^1B1 -460.0460546861 2 ^1B1 -459.8224367732 3 ^1B1 -459.7446706211 1 ^3B1 -460.0690334190 2 ^3B1 -459.8433156086 3 ^3B1 -459.7613012440 1 ^1B2 -460.0460546861 2 ^1B2 -459.8224367732 3 ^1B2 -459.7446706211 1 ^3B2 -460.0690334190 2 ^3B2 -459.8433156086 3 ^3B2 -459.7613012440 1 ^1A2 -459.6958273635 2 ^1A2 -459.6938761020 3 ^1A2 -459.6516928757 1 ^3A2 -459.7166745200 2 ^3A2 -459.6919469972 3 ^3A2 -459.6793896558 Total SCF energy: -460.0941353486 Total RSTAR energy: -460.3005546911 Total CCSD energy: -460.3204090591 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4245079 | 11.55145 | 93168.708 | 95.47 | | ^1A1 | 2 | 0.5990733 | 16.30161 | 131481.382 | 96.37 | | ^1A1 | 3 | 0.6117394 | 16.64628 | 134261.284 | 94.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3031343 | 8.24871 | 66530.298 | 99.22 | | ^3A1 | 2 | 0.5516203 | 15.01035 | 121066.655 | 99.22 | | ^3A1 | 3 | 0.5609261 | 15.26357 | 123109.042 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2491463 | 6.77962 | 54681.297 | 93.98 | | ^1B1 | 2 | 0.4748424 | 12.92112 | 104215.858 | 94.96 | | ^1B1 | 3 | 0.5511978 | 14.99885 | 120973.926 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2283278 | 6.21312 | 50112.158 | 98.60 | | ^3B1 | 2 | 0.4549547 | 12.37995 | 99851.017 | 98.69 | | ^3B1 | 3 | 0.5356655 | 14.57620 | 117564.981 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2491463 | 6.77962 | 54681.297 | 93.98 | | ^1B2 | 2 | 0.4748424 | 12.92112 | 104215.858 | 94.96 | | ^1B2 | 3 | 0.5511978 | 14.99885 | 120973.926 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2283278 | 6.21312 | 50112.158 | 98.60 | | ^3B2 | 2 | 0.4549547 | 12.37995 | 99851.017 | 98.69 | | ^3B2 | 3 | 0.5356655 | 14.57620 | 117564.981 | 98.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5990735 | 16.30162 | 131481.444 | 95.76 | | ^1A2 | 2 | 0.6005345 | 16.34138 | 131802.092 | 95.95 | | ^1A2 | 3 | 0.6412137 | 17.44831 | 140730.140 | 95.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5799897 | 15.78232 | 127293.022 | 99.00 | | ^3A2 | 2 | 0.6018460 | 16.37706 | 132089.932 | 98.74 | | ^3A2 | 3 | 0.6163275 | 16.77112 | 135268.253 | 99.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8959011887 2 ^1A1 -459.7213357993 3 ^1A1 -459.7086696308 1 ^3A1 -460.0172747135 2 ^3A1 -459.7687887879 3 ^3A1 -459.7594829860 1 ^1B1 -460.0712627356 2 ^1B1 -459.8455666674 3 ^1B1 -459.7692112919 1 ^3B1 -460.0920812628 2 ^3B1 -459.8654543459 3 ^3B1 -459.7847435852 1 ^1B2 -460.0712627356 2 ^1B2 -459.8455666674 3 ^1B2 -459.7692112919 1 ^3B2 -460.0920812628 2 ^3B2 -459.8654543459 3 ^3B2 -459.7847435852 1 ^1A2 -459.7213355165 2 ^1A2 -459.7198745354 3 ^1A2 -459.6791953558 1 ^3A2 -459.7404193689 2 ^3A2 -459.7185630378 3 ^3A2 -459.7040815436 Total SCF energy: -460.0941353486 Total RSTAR energy: -460.3204090591 Total CC3 energy: -460.3286882810 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4216701 | 11.47423 | 92545.891 | 94.70 | | ^1A1 | 2 | 0.5970385 | 16.24625 | 131034.814 | 95.48 | | ^1A1 | 3 | 0.6091329 | 16.57535 | 133689.207 | 93.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3033291 | 8.25400 | 66573.040 | 99.12 | | ^3A1 | 2 | 0.5507065 | 14.98548 | 120866.095 | 99.09 | | ^3A1 | 3 | 0.5597306 | 15.23104 | 122846.668 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2454314 | 6.67853 | 53865.973 | 92.78 | | ^1B1 | 2 | 0.4723297 | 12.85274 | 103664.380 | 93.84 | | ^1B1 | 3 | 0.5487419 | 14.93203 | 120434.928 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2258794 | 6.14649 | 49574.806 | 98.33 | | ^3B1 | 2 | 0.4532141 | 12.33258 | 99468.995 | 98.36 | | ^3B1 | 3 | 0.5334053 | 14.51470 | 117068.926 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2454314 | 6.67853 | 53865.973 | 92.78 | | ^1B2 | 2 | 0.4723297 | 12.85274 | 103664.380 | 93.84 | | ^1B2 | 3 | 0.5487419 | 14.93203 | 120434.928 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2258794 | 6.14649 | 49574.806 | 98.33 | | ^3B2 | 2 | 0.4532141 | 12.33258 | 99468.995 | 98.36 | | ^3B2 | 3 | 0.5334053 | 14.51470 | 117068.926 | 98.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5970400 | 16.24628 | 131035.126 | 94.65 | | ^1A2 | 2 | 0.5987250 | 16.29214 | 131404.941 | 95.27 | | ^1A2 | 3 | 0.6399649 | 17.41433 | 140456.052 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5785417 | 15.74292 | 126975.214 | 98.82 | | ^3A2 | 2 | 0.5987266 | 16.29218 | 131405.288 | 94.44 | | ^3A2 | 3 | 0.6093264 | 16.58061 | 133731.682 | 53.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9070181723 2 ^1A1 -459.7316497340 3 ^1A1 -459.7195554286 1 ^3A1 -460.0253591903 2 ^3A1 -459.7779818248 3 ^3A1 -459.7689576725 1 ^1B1 -460.0832568477 2 ^1B1 -459.8563586076 3 ^1B1 -459.7799463660 1 ^3B1 -460.1028088422 2 ^3B1 -459.8754741890 3 ^3B1 -459.7952830025 1 ^1B2 -460.0832568477 2 ^1B2 -459.8563586076 3 ^1B2 -459.7799463660 1 ^3B2 -460.1028088422 2 ^3B2 -459.8754741890 3 ^3B2 -459.7952830025 1 ^1A2 -459.7316483111 2 ^1A2 -459.7299633114 3 ^1A2 -459.6887234147 1 ^3A2 -459.7501466299 2 ^3A2 -459.7299617274 3 ^3A2 -459.7193618970 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1036.743 289.265 Date and time (Linux) : Thu Jan 16 08:43:23 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 17 seconds Total wall time used in DALTON: 4 minutes 49 seconds Date and time (Linux) : Thu Jan 16 08:43:23 2020 Host name : nazare094.cluster