************************************************************************ *************** 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 08:53:07 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.03361594 Isotope 1 1 : 0.00000000 0.00000000 -1.16638406 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 -1.1663840558 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.395012 0.000000 1.000000 0.000000 IC 0.395012 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1279401.88 MHz ( 42.676253 cm-1) @ Nuclear repulsion energy : 14.166666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.59491300 -1.51211793 -5.04388250 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 0.31 seconds Total CPU time used in HERMIT: 0.35 seconds Total wall time used in HERMIT: 0.14 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 -104.885553 -10.730503 -8.078089 -2.659900 -0.624623 -0.240388 -0.222224 -0.027407 -0.007460 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 08:53:07 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -458.620319782 2.81D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.997534 @ MULPOP H 0.44; Cl -0.44; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.999762235 6.32D-01 -3.79D-01 5 2 2 0 Virial theorem: -V/T = 1.988900 @ MULPOP H 0.04; Cl -0.04; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.020337331 1.45D-01 -2.06D-02 5 2 2 0 Virial theorem: -V/T = 1.991152 @ MULPOP H 0.02; Cl -0.02; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.022350537 2.95D-02 -2.01D-03 5 2 2 0 Virial theorem: -V/T = 1.990854 @ MULPOP H 0.03; Cl -0.03; ----------------------------------------------------------------------------- @ 5 -459.022466797 4.94D-03 -1.16D-04 5 2 2 0 Virial theorem: -V/T = 1.990853 @ MULPOP H 0.04; Cl -0.04; ----------------------------------------------------------------------------- @ 6 -459.022470747 1.05D-03 -3.95D-06 5 2 2 0 Virial theorem: -V/T = 1.990853 @ MULPOP H 0.04; Cl -0.04; ----------------------------------------------------------------------------- @ 7 -459.022470918 1.86D-04 -1.70D-07 5 2 2 0 Virial theorem: -V/T = 1.990854 @ MULPOP H 0.04; Cl -0.04; ----------------------------------------------------------------------------- @ 8 -459.022470922 3.89D-05 -4.32D-09 5 2 2 0 Virial theorem: -V/T = 1.990853 @ MULPOP H 0.04; Cl -0.04; ----------------------------------------------------------------------------- @ 9 -459.022470922 2.71D-06 -1.33D-10 5 2 2 0 Virial theorem: -V/T = 1.990853 @ MULPOP H 0.04; Cl -0.04; ----------------------------------------------------------------------------- @ 10 -459.022470922 3.59D-07 -7.96D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.022470921980 3.59D-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 -104.80180532 -10.59869021 -8.08850860 -1.32024791 -0.71466665 0.14852891 0.32342246 0.44602949 0.64547851 0.69122724 1.08302831 1.49897707 1.54925620 1.98498887 2.20511130 2.36483830 2.76715100 3.49602088 3.85917332 4.23432100 4.36930865 4.61009485 5.64751650 8.80961303 11.54580902 2 B1 -8.04276352 -0.49717339 0.41962715 0.60357181 1.25825600 1.71507150 2.10649350 2.39343170 2.88164210 4.10530298 4.37041996 6.00509186 3 B2 -8.04276352 -0.49717339 0.41962715 0.60357181 1.25825600 1.71507150 2.10649350 2.39343170 2.88164210 4.10530298 4.37041996 6.00509186 4 A2 0.64547851 2.20511130 2.36483830 4.23432100 E(LUMO) : 0.14852891 au (symmetry 1) - E(HOMO) : -0.49717339 au (symmetry 2) ------------------------------------------ gap : 0.64570230 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.119 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.022470921980 @ Nuclear repulsion: 14.166666666667 @ Electronic energy: -473.189137588647 @ Final gradient norm: 0.000000358961 Date and time (Linux) : Thu Jan 16 08:53:07 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0002 -0.0571 -0.1209 1.2224 0.8645 0.0656 0.3394 2 H :s -0.0000 0.0137 0.0360 -0.5398 -0.2336 -0.8174 2.2069 3 H :s -0.0000 0.0217 0.0485 -0.4842 -0.3767 -4.2049 1.5199 4 H :pz 0.0000 -0.0102 -0.0195 0.0756 0.0555 0.0587 0.0343 5 H :pz 0.0000 -0.0074 -0.0123 0.0141 0.0140 -0.3278 0.0844 6 H :dxx 0.0000 0.0010 0.0019 -0.0118 -0.0139 -0.0295 -0.0481 7 H :dyy 0.0000 0.0010 0.0019 -0.0118 -0.0139 -0.0295 -0.0481 8 H :dzz 0.0000 -0.0031 -0.0053 0.0152 0.0107 -0.0153 -0.0509 9 Cl :s 1.0000 0.0014 0.0007 -0.0005 -0.0001 0.0019 -0.0209 10 Cl :s -0.0002 -0.9914 0.0265 -0.0177 -0.0053 0.0527 -0.1431 11 Cl :s -0.0011 0.0088 -0.0024 0.8937 -0.3998 0.4126 -0.3937 12 Cl :s -0.0001 0.0104 0.0325 -0.1120 -0.1098 -0.5478 -0.0854 13 Cl :s 0.0003 -0.0011 -0.0114 -0.0852 -0.0923 5.9597 -2.6386 14 Cl :pz -0.0000 0.0164 0.9944 0.0983 0.1182 0.0558 -0.1229 15 Cl :pz 0.0002 -0.0132 -0.0041 -0.1904 -0.5730 0.1116 -0.6837 16 Cl :pz 0.0000 -0.0032 -0.0156 -0.0074 -0.0721 -0.1232 0.2920 17 Cl :pz -0.0001 0.0043 -0.0002 0.0386 0.0209 -1.3078 2.4273 18 Cl :dxx 0.0002 0.0007 0.0025 -0.0172 -0.0258 -0.0752 -0.0535 19 Cl :dyy 0.0002 0.0007 0.0025 -0.0172 -0.0258 -0.0752 -0.0535 20 Cl :dzz 0.0002 0.0015 0.0049 0.0158 0.0229 -0.0760 0.0533 21 Cl :dxx 0.0001 0.0006 0.0049 -0.0186 -0.0378 -0.4843 -0.0276 22 Cl :dyy 0.0001 0.0006 0.0049 -0.0186 -0.0378 -0.4843 -0.0276 23 Cl :dzz 0.0001 0.0004 0.0042 0.0172 0.0132 -0.3347 -0.0704 24 Cl :fxxz -0.0000 0.0003 -0.0007 -0.0041 -0.0079 -0.0443 0.0586 25 Cl :fyyz -0.0000 0.0003 -0.0007 -0.0041 -0.0079 -0.0443 0.0586 26 Cl :fzzz -0.0000 0.0007 -0.0002 -0.0125 -0.0186 -0.0481 0.0666 Orbital 8 9 10 11 12 13 14 1 H :s 0.0377 -0.0000 0.4309 1.3211 2.5074 -1.2276 1.6756 2 H :s 2.4939 -0.0000 2.1283 -5.8296 -1.9445 3.2200 -1.9753 3 H :s 2.8209 0.0000 4.8897 -1.0100 -2.9579 -1.4171 2.5064 4 H :pz 0.0410 0.0000 -0.1558 0.2267 -0.1568 0.1373 -0.3832 5 H :pz 0.4631 -0.0000 0.8704 1.7861 -1.5398 1.4098 0.3798 6 H :dxx -0.0342 0.0115 0.0846 0.0272 0.2137 -0.1346 0.2162 7 H :dyy -0.0342 -0.0115 0.0846 0.0272 0.2137 -0.1346 0.2162 8 H :dzz 0.0051 -0.0000 0.0044 0.3003 0.1375 -0.0726 0.0783 9 Cl :s -0.0155 0.0000 -0.0188 0.0318 0.1013 -0.0008 -0.0593 10 Cl :s -0.2064 0.0000 -0.1848 0.2192 0.9376 0.2585 -0.5421 11 Cl :s -0.2748 0.0000 -0.0625 0.5413 2.6635 1.3907 -1.6623 12 Cl :s 1.1693 -0.0000 1.7359 -0.9658 -1.6895 -3.1479 2.4483 13 Cl :s -9.4294 -0.0000 -13.0309 3.4356 7.6765 8.7163 -9.3088 14 Cl :pz 1.1718 -0.0000 -0.4190 -1.1147 1.4776 -1.8356 -3.4967 15 Cl :pz 4.3846 -0.0000 -1.7903 -4.1890 5.0551 -5.6962 -11.2937 16 Cl :pz -1.4750 0.0000 0.6830 1.6772 -2.2353 3.1342 5.1604 17 Cl :pz -0.8900 0.0000 3.3153 -0.1272 -2.7249 1.8572 5.8720 18 Cl :dxx 0.1764 -0.0875 0.2466 -0.0905 -0.4421 -0.4209 0.0748 19 Cl :dyy 0.1764 0.0875 0.2466 -0.0905 -0.4421 -0.4209 0.0748 20 Cl :dzz 0.2765 -0.0000 0.1699 0.0790 -0.0698 -0.5763 0.7137 21 Cl :dxx 0.9652 -0.4478 1.5068 -0.4775 -1.3491 -2.1958 1.8703 22 Cl :dyy 0.9652 0.4478 1.5068 -0.4775 -1.3491 -2.1958 1.8703 23 Cl :dzz 1.0595 0.0000 0.7433 1.0151 -2.5348 -1.5985 1.2987 24 Cl :fxxz -0.1285 0.0139 0.1674 0.1038 -0.1201 0.3376 0.7230 25 Cl :fyyz -0.1285 -0.0139 0.1674 0.1038 -0.1201 0.3376 0.7230 26 Cl :fzzz -0.1407 0.0000 0.1919 -0.0317 -0.1724 0.3879 0.6926 Orbital 15 6 H :dxx 0.0593 7 H :dyy -0.0593 18 Cl :dxx 0.5936 19 Cl :dyy -0.5936 21 Cl :dxx -0.4453 22 Cl :dyy 0.4453 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0021 0.0247 0.0530 -0.0310 0.1915 0.0520 0.0166 2 H :px 0.0016 0.0380 0.2662 -0.4272 4.3023 -0.4413 -0.4421 3 H :dxz 0.0016 0.0087 0.0541 -0.0620 0.3472 0.0787 -0.2399 4 Cl :px 1.0061 -0.0193 1.1496 0.3627 -1.6437 4.0557 0.6599 5 Cl :px 0.0230 0.9310 4.5596 1.3545 -5.8525 12.8839 2.1287 6 Cl :px -0.0099 0.0142 -1.6827 -0.4224 1.5595 -6.2479 -0.8028 7 Cl :px -0.0108 0.0204 -3.2371 -0.6011 1.6016 -5.5931 -0.8359 8 Cl :dxz -0.0005 -0.0113 0.0147 0.1434 0.3156 0.1799 -1.2881 9 Cl :dxz 0.0014 -0.0042 0.0624 0.6411 2.4006 -0.3811 0.6997 10 Cl :fxxx -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286 11 Cl :fxyy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286 12 Cl :fxzz -0.0022 0.0017 -0.2165 -0.0275 -0.1542 -0.7813 0.0112 Orbital 8 9 10 11 12 1 H :px 0.0000 0.4022 0.2409 -0.6569 2.9593 2 H :px 0.0000 3.4853 -1.4112 0.8442 2.6507 3 H :dxz 0.0000 0.4411 -1.4105 0.4933 2.0665 4 Cl :px -0.0000 -1.9293 -0.9036 -3.0636 -1.0148 5 Cl :px -0.0000 -6.4427 -4.0333 -12.3094 -4.2248 6 Cl :px 0.0000 2.0755 2.0600 3.7135 -1.0392 7 Cl :px 0.0000 2.0682 1.8447 4.8366 1.3232 8 Cl :dxz 0.0000 0.1345 -0.3825 -0.2004 2.3986 9 Cl :dxz 0.0000 2.0511 -0.3585 0.2852 1.1448 10 Cl :fxxx -0.2041 0.3472 0.5112 0.9489 0.2527 11 Cl :fxyy 0.6124 0.3472 0.5112 0.9489 0.2527 12 Cl :fxzz -0.0000 -0.8764 0.2627 1.1660 -0.7957 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0021 0.0247 0.0530 -0.0310 0.1915 0.0520 0.0166 2 H :py 0.0016 0.0380 0.2662 -0.4272 4.3023 -0.4413 -0.4421 3 H :dyz 0.0016 0.0087 0.0541 -0.0620 0.3472 0.0787 -0.2399 4 Cl :py 1.0061 -0.0193 1.1496 0.3627 -1.6437 4.0557 0.6599 5 Cl :py 0.0230 0.9310 4.5596 1.3545 -5.8525 12.8839 2.1287 6 Cl :py -0.0099 0.0142 -1.6827 -0.4224 1.5595 -6.2479 -0.8028 7 Cl :py -0.0108 0.0204 -3.2371 -0.6011 1.6016 -5.5931 -0.8359 8 Cl :dyz -0.0005 -0.0113 0.0147 0.1434 0.3156 0.1799 -1.2881 9 Cl :dyz 0.0014 -0.0042 0.0624 0.6411 2.4006 -0.3811 0.6997 10 Cl :fxxy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286 11 Cl :fyyy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286 12 Cl :fyzz -0.0022 0.0017 -0.2165 -0.0275 -0.1542 -0.7813 0.0112 Orbital 8 9 10 11 12 1 H :py 0.0000 0.4022 0.2409 -0.6569 2.9593 2 H :py 0.0000 3.4853 -1.4112 0.8442 2.6507 3 H :dyz 0.0000 0.4411 -1.4105 0.4933 2.0665 4 Cl :py -0.0000 -1.9293 -0.9036 -3.0636 -1.0148 5 Cl :py -0.0000 -6.4427 -4.0333 -12.3094 -4.2248 6 Cl :py 0.0000 2.0755 2.0600 3.7135 -1.0392 7 Cl :py 0.0000 2.0682 1.8447 4.8366 1.3232 8 Cl :dyz 0.0000 0.1345 -0.3825 -0.2004 2.3986 9 Cl :dyz 0.0000 2.0511 -0.3585 0.2852 1.1448 10 Cl :fxxy 0.6124 0.3472 0.5112 0.9489 0.2527 11 Cl :fyyy -0.2041 0.3472 0.5112 0.9489 0.2527 12 Cl :fyzz -0.0000 -0.8764 0.2627 1.1660 -0.7957 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0229 -0.1187 0.0308 1.6175 2 Cl :dxy 0.1749 -1.1871 0.0840 -0.6573 3 Cl :dxy 0.8957 0.8906 -0.0588 -0.2424 4 Cl :fxyz -0.0278 0.0033 1.0158 0.9768 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 08:53:07 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -459.2726041134438901 Iter. 1: Coupled cluster CC2 energy : -459.2725932072717114 Iter. 2: Coupled cluster CC2 energy : -459.2733720066634646 Iter. 3: Coupled cluster CC2 energy : -459.2733942181035900 Iter. 4: Coupled cluster CC2 energy : -459.2733705203267505 Iter. 5: Coupled cluster CC2 energy : -459.2733725002393612 Iter. 6: Coupled cluster CC2 energy : -459.2733727173912825 Iter. 7: Coupled cluster CC2 energy : -459.2733726831811509 Iter. 8: Coupled cluster CC2 energy : -459.2733726770067051 CC2 energy converged to within 0.10D-07 is -459.273372677007 Final 2-norm of the CC vector function: 3.14147430D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0224709220 Total MP2 energy: -459.2726041134 Total CC2 energy: -459.2733726770 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5848057624 15.9133742881 2 0.6188499240 16.8397630493 3 0.6641699993 18.0729850315 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.688566914636226 @@ 1 2 -458.654522753042841 @@ 1 3 -458.609202677714677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9907 % Double Excitation Contribution : 4.0093 % ||T1||/||T2|| : 4.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.967372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.065075 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.061505 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.050882 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.061505 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.050882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0123 % Double Excitation Contribution : 1.9877 % ||T1||/||T2|| : 7.0220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.694598 | | 3 3 | 1 2 | 136 | | 0.694598 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042126 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2387 % Double Excitation Contribution : 2.7613 % ||T1||/||T2|| : 5.9343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.644334 | | 2 2 | 1 2 | 116 | | 0.491817 | | 3 3 | 1 2 | 136 | | 0.491817 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.046969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033234 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5605223069 15.2525878508 2 0.5789206675 15.7532327110 3 0.5991448164 16.3035597967 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.712850370126773 @@ 1 2 -458.694452009483996 @@ 1 3 -458.674227860598876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3590 % Double Excitation Contribution (+/-): 0.2002 % / 0.4408 % ||T1||/||T2|| : 12.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.632859 | | 2 2 | 1 2 | 116 | | -0.517310 | | 3 3 | 1 2 | 136 | | -0.517310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.018529 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.018259 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.016612 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.018259 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.016612 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.018564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1097 % Double Excitation Contribution (+/-): 0.2293 % / 0.6610 % ||T1||/||T2|| : 10.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.663277 | | 1 1 | 2 5 | 86 | | 0.262050 | | 1 1 | 3 5 | 87 | | 0.203246 | | 2 2 | 1 2 | 116 | | 0.371269 | | 2 2 | 2 2 | 117 | | -0.275499 | | 3 3 | 1 2 | 136 | | 0.371269 | | 3 3 | 2 2 | 137 | | -0.275499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.019692 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.021929 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.021929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3853 % Double Excitation Contribution (+/-): 0.1510 % / 0.4637 % ||T1||/||T2|| : 12.7152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.688340 | | 3 3 | 1 2 | 136 | | -0.688340 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.030574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015681 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3945832769 10.7371571511 2 0.5091616356 13.8549928904 3 0.6185959363 16.8328516940 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.878789400085623 @@ 2 2 -458.764211041439012 @@ 2 3 -458.654776740682962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3069 % Double Excitation Contribution : 2.6931 % ||T1||/||T2|| : 6.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.975066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.076489 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.057620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.032821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7325 % Double Excitation Contribution : 2.2675 % ||T1||/||T2|| : 6.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.933578 | | 1 2 | 3 2 | 74 | | 0.228736 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.047718 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.046258 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.036440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3956 % Double Excitation Contribution : 2.6044 % ||T1||/||T2|| : 6.1153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.266592 | | 1 2 | 3 2 | 74 | | 0.926457 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.056352 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.037361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032276 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3828783735 10.4186505265 2 0.4678835287 12.7317584650 3 0.5985237599 16.2866599884 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.890494303523269 @@ 2 2 -458.805489148305128 @@ 2 3 -458.674848917143777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2055 % Double Excitation Contribution (+/-): 0.2174 % / 0.5770 % ||T1||/||T2|| : 11.1746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.971294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.029938 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.021531 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.028146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4504 % Double Excitation Contribution (+/-): 0.1305 % / 0.4191 % ||T1||/||T2|| : 13.4514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.884090 | | 1 2 | 3 2 | 74 | | 0.346465 | | 1 2 | 5 2 | 76 | | -0.216739 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.020694 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.015567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2646 % Double Excitation Contribution (+/-): 0.1871 % / 0.5483 % ||T1||/||T2|| : 11.6183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.401938 | | 1 2 | 3 2 | 74 | | 0.882058 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.019007 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.018244 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.017844 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017151 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3945832769 10.7371571511 2 0.5091616356 13.8549928904 3 0.6185959363 16.8328516940 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.878789400085623 @@ 3 2 -458.764211041439012 @@ 3 3 -458.654776740682962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3069 % Double Excitation Contribution : 2.6931 % ||T1||/||T2|| : 6.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.975066 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.057620 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.076489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.032821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7325 % Double Excitation Contribution : 2.2675 % ||T1||/||T2|| : 6.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.933578 | | 1 3 | 3 2 | 82 | | 0.228736 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.036440 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.046258 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.047718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3956 % Double Excitation Contribution : 2.6044 % ||T1||/||T2|| : 6.1153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.266592 | | 1 3 | 3 2 | 82 | | 0.926457 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.037361 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.056352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032276 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3828783735 10.4186505265 2 0.4678835287 12.7317584650 3 0.5985237599 16.2866599884 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.890494303523269 @@ 3 2 -458.805489148305128 @@ 3 3 -458.674848917143777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2055 % Double Excitation Contribution (+/-): 0.2174 % / 0.5770 % ||T1||/||T2|| : 11.1746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.971294 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.028146 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.029938 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.021531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4504 % Double Excitation Contribution (+/-): 0.1305 % / 0.4191 % ||T1||/||T2|| : 13.4514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.884090 | | 1 3 | 3 2 | 82 | | 0.346465 | | 1 3 | 5 2 | 84 | | -0.216739 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.015567 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.020694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2646 % Double Excitation Contribution (+/-): 0.1871 % / 0.5483 % ||T1||/||T2|| : 11.6183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.401938 | | 1 3 | 3 2 | 82 | | 0.882058 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.017844 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017658 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.018244 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.019007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017151 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6188499599 16.8397640284 2 0.6213808069 16.9086318761 3 0.6874389343 18.7061649635 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.654522717060445 @@ 4 2 -458.651991870147924 @@ 4 3 -458.585933742657289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5920 % Double Excitation Contribution : 2.4080 % ||T1||/||T2|| : 6.3662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.693115 | | 3 2 | 1 2 | 31 | | 0.693099 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044727 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.039342 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044728 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.039343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7218 % Double Excitation Contribution : 2.2782 % ||T1||/||T2|| : 6.5494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689393 | | 3 2 | 1 2 | 31 | | -0.689385 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.036512 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.036512 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.036513 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.036513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197709 Printed all double excitations greater than 0.030187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9440 % Double Excitation Contribution : 2.0560 % ||T1||/||T2|| : 6.9021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.690967 | | 3 2 | 2 2 | 32 | | 0.690966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.008951 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.008950 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010066 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010067 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.009013 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.007914 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.025229 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.010522 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.006904 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.025229 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006904 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.010146 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.013234 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.021460 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.006122 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015278 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.021461 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015278 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.025230 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.021459 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006904 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015278 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.009013 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.010147 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.007914 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.013233 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.025230 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.021460 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.010522 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.006122 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.006904 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015278 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.007505 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.009849 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.011048 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.007561 | | 1 1 3 2 | 4 5 2 1 | 83 55 | 5483 | 0.006108 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007436 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007436 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.007505 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.007506 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.009848 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.009848 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.007505 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.009849 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.011048 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.007561 | | 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | 0.007436 | | 1 1 3 2 | 4 12 2 2 | 83 83 | 8283 | 0.006108 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.011048 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.011048 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.007562 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.007562 | | 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | -0.007436 | | 1 1 3 2 | 17 20 1 2 | 75 91 | 9075 | 0.006108 | | 1 1 3 2 | 18 20 2 2 | 97 91 | 9097 | -0.006108 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.013891 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.013891 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.008766 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012631 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012086 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008990 | | 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | -0.006760 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010249 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.013161 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008772 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009086 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010906 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.007783 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.013162 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.006979 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.008772 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.018360 | | 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | 0.006707 | | 3 1 2 1 | 7 21 2 4 | 37 84 | 15017 | -0.005812 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009891 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007371 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012631 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.007806 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.013892 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.013163 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008772 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009086 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.014052 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011479 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012631 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.006655 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.007298 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.008945 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.009281 | | 2 1 3 1 | 2 21 1 4 | 42 84 | 15022 | -0.006705 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012631 | | 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | 0.006623 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009085 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010906 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.013892 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.008766 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009085 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.007784 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.013162 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.006979 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.008772 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012631 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.007298 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.008945 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.009281 | | 4 3 1 3 | 2 8 1 1 | 2 133 | 17922 | 0.006705 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012631 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010249 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.014052 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011479 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012631 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.006655 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.018360 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009892 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007371 | | 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | -0.006623 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012085 | | 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | -0.006707 | | 2 3 3 3 | 7 7 2 1 | 57 132 | 17917 | 0.005812 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008990 | | 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | 0.006760 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012631 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.007806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.005735 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5991454512 16.3035770701 2 0.6232022803 16.9581966908 3 0.6535664295 17.7844472186 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.674227225811876 @@ 4 2 -458.650170396670148 @@ 4 3 -458.619806247552049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3853 % Double Excitation Contribution (+/-): 0.1510 % / 0.4636 % ||T1||/||T2|| : 12.7155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688340 | | 3 2 | 1 2 | 31 | | 0.688337 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.016615 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.016615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2820 % Double Excitation Contribution (+/-): 0.1565 % / 0.5615 % ||T1||/||T2|| : 11.7592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696273 | | 3 2 | 1 2 | 31 | | -0.696270 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021226 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199281 Printed all double excitations greater than 0.016947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5416 % Double Excitation Contribution (+/-): 0.1026 % / 0.3558 % ||T1||/||T2|| : 14.7354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.686138 | | 3 2 | 2 2 | 32 | | 0.686168 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004529 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004530 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005024 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.002752 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005023 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.002752 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.004818 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.003215 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006162 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.003063 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004189 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.011531 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003257 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.002779 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.002747 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004574 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.003186 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003598 | | 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | -0.002762 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003843 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.008797 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.006731 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004189 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.011531 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003843 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.008797 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003257 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.006732 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.004818 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.002779 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.003215 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.002747 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006162 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004574 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.003063 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.003185 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003598 | | 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | 0.002762 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.002938 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004748 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | -0.003539 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | -0.004629 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | 0.003540 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.004047 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.005171 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.002938 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.005260 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.004047 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006360 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.005171 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.005361 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | 0.003582 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003659 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003057 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | -0.004629 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.004775 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.005361 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | -0.003790 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | 0.003582 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003601 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003823 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003658 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003577 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004748 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003056 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005317 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.006799 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.004285 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005011 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | -0.006211 | | 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002799 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005523 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | -0.003674 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003998 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004686 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.003401 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.003765 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.004899 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.003683 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.006414 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003491 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (+) 14586 | -0.002926 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | 0.003026 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.004312 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.007213 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | -0.003155 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.002942 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.004885 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003631 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.003794 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (+) 14436 | 0.002960 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003384 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.004567 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004644 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.004674 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | -0.003110 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.008008 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.003901 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | 0.004180 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.003122 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.003442 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003390 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004202 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | -0.002773 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.004418 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | 0.003260 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.002989 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (+) 17336 | 0.002961 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003385 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004687 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.003401 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005317 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.006799 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.004285 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.004568 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.004673 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.003765 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.004899 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.003683 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.006414 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003491 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (+) 17486 | -0.002926 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | -0.003026 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.004312 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004644 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | -0.006210 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.003122 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.003442 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003390 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004201 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | -0.002772 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.004418 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | 0.003259 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002799 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003998 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.008008 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.003901 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | 0.004179 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005011 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.007213 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | 0.003110 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.004885 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003631 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.002989 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005523 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | -0.003154 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.002941 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | -0.003674 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.003794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.002708 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -459.2733726770067051 Iter. 1: Coupled cluster CCSD energy : -459.2868985215540647 Iter. 2: Coupled cluster CCSD energy : -459.2908382738979753 Iter. 3: Coupled cluster CCSD energy : -459.2907397507752876 Iter. 4: Coupled cluster CCSD energy : -459.2907335267182134 Iter. 5: Coupled cluster CCSD energy : -459.2907348973189414 Iter. 6: Coupled cluster CCSD energy : -459.2907348319463381 Iter. 7: Coupled cluster CCSD energy : -459.2907350622974718 Iter. 8: Coupled cluster CCSD energy : -459.2907350417656289 Iter. 9: Coupled cluster CCSD energy : -459.2907350412980350 CCSD energy converged to within 0.10D-07 is -459.290735041298 Final 2-norm of the CC vector function: 2.20417957D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0224709220 Total RSTAR energy: -459.2733726770 Total CCSD energy: -459.2907350413 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5773034802 15.7092268059 2 0.6140609246 16.7094477483 3 0.6569241822 17.8758163192 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.713431561081563 @@ 1 2 -458.676674116673098 @@ 1 3 -458.633810859077300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0856 % Double Excitation Contribution : 5.9144 % ||T1||/||T2|| : 3.9885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.956713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.076030 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.062017 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.064279 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.062017 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.064279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.193995 Printed all double excitations greater than 0.048639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9687 % Double Excitation Contribution : 3.0313 % ||T1||/||T2|| : 5.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.690992 | | 3 3 | 1 2 | 136 | | 0.690992 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052312 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196945 Printed all double excitations greater than 0.034821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4573 % Double Excitation Contribution : 4.5427 % ||T1||/||T2|| : 4.5841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.662189 | | 2 2 | 1 2 | 116 | | 0.467321 | | 3 3 | 1 2 | 136 | | 0.467321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.044581 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.048713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042627 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5571995815 15.1621718927 2 0.5738710851 15.6158265837 3 0.5961181148 16.2211990569 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.733535459840880 @@ 1 2 -458.716863956197415 @@ 1 3 -458.694616926478943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.2338 % / 0.7709 % ||T1||/||T2|| : 9.9262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.720498 | | 2 2 | 1 2 | 116 | | -0.457317 | | 3 3 | 1 2 | 136 | | -0.457317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.024645 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.022062 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.024501 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.022062 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.024501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8788 % Double Excitation Contribution (+/-): 0.2268 % / 0.8944 % ||T1||/||T2|| : 9.3910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.564437 | | 1 1 | 2 5 | 86 | | 0.279313 | | 2 2 | 1 2 | 116 | | 0.444411 | | 2 2 | 2 2 | 117 | | -0.273937 | | 3 3 | 1 2 | 136 | | 0.444411 | | 3 3 | 2 2 | 137 | | -0.273937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.005740 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | 0.004996 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.006234 | | 1 1 1 1 | 3 1 5 4 | 87 64 | (-) 3805 | 0.007344 | | 1 1 1 1 | 5 1 5 4 | 89 64 | (+) 3980 | -0.007934 | | 1 1 1 1 | 5 1 5 4 | 89 64 | (-) 3980 | -0.006390 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004652 | | 1 1 1 1 | 7 1 5 4 | 91 64 | (-) 4159 | 0.005660 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.006231 | | 1 1 1 1 | 1 6 5 4 | 85 69 | (-) 3639 | -0.004406 | | 1 1 1 1 | 1 7 5 4 | 85 70 | (-) 3640 | -0.005278 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.019798 | | 1 1 1 1 | 5 1 5 5 | 89 85 | (-) 4001 | 0.009665 | | 1 1 1 1 | 8 1 5 5 | 92 85 | (-) 4271 | -0.007528 | | 1 1 1 1 | 9 1 5 5 | 93 85 | (-) 4363 | -0.004333 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.008264 | | 1 1 1 1 | 5 2 5 5 | 89 86 | (-) 4002 | 0.005186 | | 2 1 2 1 | 1 1 2 4 | 116 64 | (+) 6734 | 0.006390 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.007471 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.011173 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005995 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.007681 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.004682 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | 0.011495 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.020875 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.018420 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (+) 7106 | -0.005612 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | -0.008215 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (+) 6756 | 0.005302 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | 0.004346 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | 0.011060 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | -0.004334 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (+) 6757 | -0.008355 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.008099 | | 2 1 2 1 | 2 3 2 5 | 117 87 | (+) 6873 | -0.004312 | | 2 1 2 1 | 1 4 2 5 | 116 88 | (+) 6758 | -0.007029 | | 3 1 3 1 | 1 1 2 4 | 136 64 | (+) 9244 | 0.006390 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.007471 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.011173 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005995 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.007681 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.004682 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | 0.011495 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.020875 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.018420 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (+) 9676 | -0.005612 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | -0.008215 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (+) 9266 | 0.005302 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | 0.004346 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | 0.011060 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | -0.004334 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (+) 9267 | -0.008355 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.008099 | | 3 1 3 1 | 2 3 2 5 | 137 87 | (+) 9403 | -0.004312 | | 3 1 3 1 | 1 4 2 5 | 136 88 | (+) 9268 | 0.007029 | | 2 2 2 2 | 4 1 2 2 | 119 116 | (-) 7137 | -0.005806 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.018299 | | 3 2 3 2 | 4 1 2 2 | 139 116 | (-) 9707 | -0.004778 | | 3 2 3 2 | 1 4 2 2 | 136 119 | (-) 9299 | 0.004778 | | 3 3 3 3 | 4 1 2 2 | 139 136 | (-) 9727 | -0.005806 | | 2 2 1 1 | 2 1 5 4 | 42 31 | (-) 11477 | -0.005514 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.009734 | | 1 2 2 1 | 4 1 2 4 | 75 31 | (-) 13391 | -0.007831 | | 1 2 2 1 | 4 2 2 4 | 75 32 | (-) 13392 | 0.006560 | | 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | 0.006390 | | 1 2 2 1 | 4 1 2 5 | 75 41 | (-) 13401 | 0.010026 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | -0.012890 | | 1 2 2 1 | 3 2 2 5 | 74 42 | (-) 13328 | -0.004796 | | 4 2 3 1 | 1 1 2 4 | 97 31 | (-) 15272 | 0.007831 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.006560 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.007029 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (-) 15282 | -0.010026 | | 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.011132 | | 1 1 2 2 | 3 1 2 2 | 74 72 | (-) 13358 | 0.005515 | | 1 1 2 2 | 4 1 2 2 | 75 72 | (-) 13432 | 0.016400 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.005584 | | 1 1 2 2 | 6 1 2 2 | 77 72 | (-) 13583 | 0.005124 | | 1 1 2 2 | 4 2 2 2 | 75 73 | (-) 13433 | 0.004650 | | 1 1 2 2 | 4 3 2 2 | 75 74 | (-) 13434 | 0.006420 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.016400 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.004650 | | 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | -0.006420 | | 4 1 3 2 | 2 4 2 2 | 98 75 | (+) 15413 | -0.004544 | | 4 1 3 2 | 3 4 2 2 | 99 75 | (+) 15511 | -0.004668 | | 4 1 3 2 | 1 10 2 2 | 97 81 | (+) 15322 | -0.004544 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.004668 | | 3 3 1 1 | 2 1 5 4 | 42 31 | (-) 16527 | -0.005514 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.009734 | | 4 3 2 1 | 1 1 2 4 | 55 31 | (-) 17151 | 0.007831 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.006560 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.007029 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (-) 17161 | -0.010026 | | 1 3 3 1 | 4 1 2 4 | 83 31 | (-) 19069 | 0.007831 | | 1 3 3 1 | 4 2 2 4 | 83 32 | (-) 19070 | -0.006560 | | 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | 0.006390 | | 1 3 3 1 | 4 1 2 5 | 83 41 | (-) 19079 | -0.010026 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | -0.012890 | | 1 3 3 1 | 3 2 2 5 | 82 42 | (-) 18998 | -0.004796 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.016400 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.004650 | | 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | 0.006420 | | 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.011132 | | 1 1 3 3 | 3 1 2 2 | 82 80 | (-) 19036 | 0.005515 | | 1 1 3 3 | 4 1 2 2 | 83 80 | (-) 19118 | -0.016400 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.005584 | | 1 1 3 3 | 6 1 2 2 | 85 80 | (-) 19285 | 0.005124 | | 1 1 3 3 | 4 2 2 2 | 83 81 | (-) 19119 | -0.004650 | | 1 1 3 3 | 4 3 2 2 | 83 82 | (-) 19120 | -0.006420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.004235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1587 % Double Excitation Contribution (+/-): 0.1442 % / 0.6970 % ||T1||/||T2|| : 10.8567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.686825 | | 3 3 | 1 2 | 136 | | -0.686825 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.036960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018344 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3928111938 10.6889363157 2 0.5049441284 13.7402286816 3 0.6132120451 16.6863485623 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.897923847525988 @@ 2 2 -458.785790912928633 @@ 2 3 -458.677522996165180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5054 % Double Excitation Contribution : 3.4946 % ||T1||/||T2|| : 5.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.970095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.085882 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.059938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196474 Printed all double excitations greater than 0.037388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6220 % Double Excitation Contribution : 3.3780 % ||T1||/||T2|| : 5.3482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.926509 | | 1 2 | 3 2 | 74 | | 0.228497 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.057584 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.056646 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.039080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0693 % Double Excitation Contribution : 3.9307 % ||T1||/||T2|| : 4.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.266528 | | 1 2 | 3 2 | 74 | | 0.917988 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.069925 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.041375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039652 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3812675567 10.3748179722 2 0.4650397387 12.6543750031 3 0.5943986687 16.1744105477 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.909467484597371 @@ 2 2 -458.825695302582972 @@ 2 3 -458.696336372604378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0310 % Double Excitation Contribution (+/-): 0.2068 % / 0.7622 % ||T1||/||T2|| : 10.1095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.969249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.033659 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.021071 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.030402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2433 % Double Excitation Contribution (+/-): 0.1299 % / 0.6267 % ||T1||/||T2|| : 11.4526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.882248 | | 1 2 | 3 2 | 74 | | 0.345862 | | 1 2 | 5 2 | 76 | | -0.219323 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.024993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9873 % Double Excitation Contribution (+/-): 0.1861 % / 0.8265 % ||T1||/||T2|| : 9.8868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.400968 | | 1 2 | 3 2 | 74 | | 0.880507 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.023130 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.021006 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020636 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.022826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3928111938 10.6889363157 2 0.5049441284 13.7402286816 3 0.6132120451 16.6863485623 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.897923847525988 @@ 3 2 -458.785790912928633 @@ 3 3 -458.677522996165180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5054 % Double Excitation Contribution : 3.4946 % ||T1||/||T2|| : 5.2551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.970095 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.059938 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.085882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196474 Printed all double excitations greater than 0.037388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6220 % Double Excitation Contribution : 3.3780 % ||T1||/||T2|| : 5.3482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.926509 | | 1 3 | 3 2 | 82 | | 0.228497 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.039080 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.056646 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.057584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0693 % Double Excitation Contribution : 3.9307 % ||T1||/||T2|| : 4.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.266528 | | 1 3 | 3 2 | 82 | | 0.917988 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.041375 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.069925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039652 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3812675567 10.3748179722 2 0.4650397387 12.6543750031 3 0.5943986687 16.1744105477 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.909467484597371 @@ 3 2 -458.825695302582972 @@ 3 3 -458.696336372604378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0310 % Double Excitation Contribution (+/-): 0.2068 % / 0.7622 % ||T1||/||T2|| : 10.1095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.969249 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.030402 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.033659 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.021071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2433 % Double Excitation Contribution (+/-): 0.1299 % / 0.6267 % ||T1||/||T2|| : 11.4526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.882248 | | 1 3 | 3 2 | 82 | | 0.345862 | | 1 3 | 5 2 | 84 | | -0.219323 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.024993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9873 % Double Excitation Contribution (+/-): 0.1861 % / 0.8265 % ||T1||/||T2|| : 9.8868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.400968 | | 1 3 | 3 2 | 82 | | 0.880507 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020636 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.022826 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.021006 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.023130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6140610552 16.7094513007 2 0.6163803961 16.7725637782 3 0.6798566799 18.4998413244 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.676673986122864 @@ 4 2 -458.674354645183541 @@ 4 3 -458.610878361398932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3196 % Double Excitation Contribution : 3.6804 % ||T1||/||T2|| : 5.1157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688675 | | 3 2 | 1 2 | 31 | | 0.688675 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.057032 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.047242 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.057032 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.047242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196285 Printed all double excitations greater than 0.038369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5181 % Double Excitation Contribution : 3.4819 % ||T1||/||T2|| : 5.2650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.684473 | | 3 2 | 1 2 | 31 | | -0.684473 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044117 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044117 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044117 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.044117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.037320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5172 % Double Excitation Contribution : 3.4828 % ||T1||/||T2|| : 5.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.685466 | | 3 2 | 2 2 | 32 | | 0.685466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009607 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009607 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009165 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009165 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.011139 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010190 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.031423 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.013952 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009394 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.031423 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009394 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.014840 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.017521 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.029718 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.009872 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018679 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.029718 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018679 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.031423 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.029718 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009394 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018679 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.011139 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.014840 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010190 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.017521 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.031423 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.029718 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.013952 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009872 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009394 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018679 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.011367 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.014926 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.014076 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.008698 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.011367 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.011367 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.014926 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.014926 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.011367 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.014926 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.014076 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.008698 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.014076 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.014076 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.008698 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.008698 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.020991 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.020991 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012293 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007611 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018172 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.011937 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008676 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011451 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.022916 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011591 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.010407 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017192 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.013051 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.009060 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.022916 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.008150 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010016 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011591 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.021391 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010693 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007820 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018172 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008432 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.020991 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.022916 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011591 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.010407 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.008076 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.021803 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017065 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018172 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009847 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008235 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009413 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.010493 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018172 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.010407 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017192 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.008076 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.020991 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012293 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.010407 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.013051 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.009060 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.022916 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.008150 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010016 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011591 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007611 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018172 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008235 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009413 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.010493 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018172 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011451 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.021803 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017065 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018172 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009847 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.021391 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010693 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007820 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.011937 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008676 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018172 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.007465 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5961181621 16.2212003447 2 0.6176413963 16.8068773383 3 0.6493741477 17.6703694279 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.694616879151511 @@ 4 2 -458.673093645013012 @@ 4 3 -458.641360893641945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1587 % Double Excitation Contribution (+/-): 0.1443 % / 0.6970 % ||T1||/||T2|| : 10.8568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686823 | | 3 2 | 1 2 | 31 | | 0.686823 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.020286 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.020286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9407 % Double Excitation Contribution (+/-): 0.1572 % / 0.9021 % ||T1||/||T2|| : 9.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695482 | | 3 2 | 1 2 | 31 | | -0.695482 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.026889 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.026889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2950 % Double Excitation Contribution (+/-): 0.1063 % / 0.5987 % ||T1||/||T2|| : 11.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.685245 | | 3 2 | 2 2 | 32 | | 0.685245 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004928 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004928 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005268 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | -0.003406 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005268 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | 0.003406 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006287 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.003401 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006638 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.003885 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004002 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.015550 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004620 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.003401 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004011 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004259 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.004685 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.003985 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003495 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004383 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.013594 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008635 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004002 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.015550 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004383 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.013594 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004620 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008635 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.003401 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006287 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004011 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.003401 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004259 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006638 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.004685 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.003885 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.003985 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003495 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005136 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | -0.003495 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | -0.004662 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | 0.003495 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.006389 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.007845 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.005433 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.006389 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004104 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006771 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.007845 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007091 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | 0.004243 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003970 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003770 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | -0.004662 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.004506 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007091 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | -0.003552 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | 0.004243 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003786 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.003955 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003970 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003661 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005136 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003770 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005639 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.010839 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.006179 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003768 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005375 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003736 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | -0.009150 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005809 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004187 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.005507 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004606 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006160 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005044 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.004851 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004492 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.011796 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.004193 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005071 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.005975 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008121 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | -0.003374 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003690 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005448 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003990 | | 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | 0.003480 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004448 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003774 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005406 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.003556 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007065 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.003816 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.012120 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005405 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | 0.005726 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004067 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003372 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004785 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005258 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | 0.003661 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003774 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.005507 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004606 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.003816 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005639 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.010839 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.006179 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003768 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005406 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007065 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006160 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005044 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.004851 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004492 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.011796 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.004193 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005071 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.005975 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.003556 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003736 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | -0.009150 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004067 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003372 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004785 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005258 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | 0.003661 | | 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | 0.003480 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004187 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.012120 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005405 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | 0.005726 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005375 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008121 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005448 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003990 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005809 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | -0.003374 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003690 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.003359 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -459.2907350412980350 Iter. 1: Coupled cluster CC3 energy : -459.2983018840785689 Iter. 2: Coupled cluster CC3 energy : -459.2986665781419902 Iter. 3: Coupled cluster CC3 energy : -459.2987588801250922 Iter. 4: Coupled cluster CC3 energy : -459.2987609130030364 Iter. 5: Coupled cluster CC3 energy : -459.2987595185542773 Iter. 6: Coupled cluster CC3 energy : -459.2987597707398209 Iter. 7: Coupled cluster CC3 energy : -459.2987597993175086 Iter. 8: Coupled cluster CC3 energy : -459.2987597943153446 CC3 energy converged to within 0.10D-07 is -459.298759794315 Final 2-norm of the CC vector function: 3.19739839D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0224709220 Total RSTAR energy: -459.2907350413 Total CC3 energy: -459.2987597943 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.656924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5744195184 15.6307502119 2 0.6121897059 16.6585292953 3 0.6546916078 17.8150648781 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.724340275950340 @@ 1 2 -458.686570088464464 @@ 1 3 -458.644068186543961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6060 % Double Excitation Contribution : 7.3940 % ||T1||/||T2|| : 3.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.949243 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085688 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072938 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.072870 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072938 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.072870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192464 Printed all double excitations greater than 0.054384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4836 % Double Excitation Contribution : 3.5164 % ||T1||/||T2|| : 5.2382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.689604 | | 3 3 | 1 2 | 136 | | 0.689604 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056798 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6159 % Double Excitation Contribution : 5.3841 % ||T1||/||T2|| : 4.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.648744 | | 2 2 | 1 2 | 116 | | 0.475530 | | 3 3 | 1 2 | 136 | | 0.475530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.048457 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.056962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.046407 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= 0.654692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574420 15.630771 2 0.612191 16.658569 3 0.654693 17.815100 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.644066914104599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6060 % Double Excitation Contribution : 7.3940 % ||T1||/||T2|| : 3.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.949243 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085688 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072938 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.072870 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072938 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.072870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192464 Printed all double excitations greater than 0.054384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4836 % Double Excitation Contribution : 3.5164 % ||T1||/||T2|| : 5.2382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.689604 | | 3 3 | 1 2 | 136 | | 0.689604 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056798 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6159 % Double Excitation Contribution : 5.3841 % ||T1||/||T2|| : 4.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | -0.648744 | | 2 2 | 1 2 | 116 | | 0.475530 | | 3 3 | 1 2 | 136 | | 0.475530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.048457 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | 0.056962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.046407 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= 0.612191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574470 15.632129 2 0.612241 16.659924 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.686518839727057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6314 % Double Excitation Contribution : 7.3686 % ||T1||/||T2|| : 3.5456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.949377 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085529 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072712 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.072733 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072712 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.072733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192490 Printed all double excitations greater than 0.054290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4915 % Double Excitation Contribution : 3.5085 % ||T1||/||T2|| : 5.2442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.689633 | | 3 3 | 1 2 | 136 | | 0.689633 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056715 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196460 Printed all double excitations greater than 0.037462 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574513 15.633289 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.724246992823566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6538 % Double Excitation Contribution : 7.3462 % ||T1||/||T2|| : 3.5514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.949490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085397 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.072540 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | 0.072615 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.072540 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | 0.072615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054208 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.596118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5560035355 15.1296258271 2 0.5726517952 15.5826480182 3 0.5948679058 16.1871791394 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.742756258795453 @@ 1 2 -458.726107999096143 @@ 1 3 -458.703891888497310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7091 % Double Excitation Contribution (+/-): 0.2939 % / 0.9970 % ||T1||/||T2|| : 8.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.747632 | | 2 2 | 1 2 | 116 | | -0.434395 | | 3 3 | 1 2 | 136 | | -0.434395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.028939 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027170 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.028751 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027170 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.028751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6823 % Double Excitation Contribution (+/-): 0.2732 % / 1.0445 % ||T1||/||T2|| : 8.6539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.534579 | | 1 1 | 2 5 | 86 | | 0.273032 | | 2 2 | 1 2 | 116 | | 0.470787 | | 2 2 | 2 2 | 117 | | -0.265356 | | 3 3 | 1 2 | 136 | | 0.470787 | | 3 3 | 2 2 | 137 | | -0.265356 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023421 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0235 % Double Excitation Contribution (+/-): 0.1666 % / 0.8099 % ||T1||/||T2|| : 10.0702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.687436 | | 3 3 | 1 2 | 136 | | -0.687436 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019763 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= 0.594868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556003 15.129602 2 0.572651 15.582632 3 0.594868 16.187182 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 -458.703891767658945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7090 % Double Excitation Contribution (+/-): 0.2939 % / 0.9971 % ||T1||/||T2|| : 8.7442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.747661 | | 2 2 | 1 2 | 116 | | -0.434370 | | 3 3 | 1 2 | 136 | | -0.434370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.028940 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027171 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.028753 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027171 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.028753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6824 % Double Excitation Contribution (+/-): 0.2732 % / 1.0445 % ||T1||/||T2|| : 8.6541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.534538 | | 1 1 | 2 5 | 86 | | 0.273034 | | 2 2 | 1 2 | 116 | | 0.470810 | | 2 2 | 2 2 | 117 | | -0.265358 | | 3 3 | 1 2 | 136 | | 0.470810 | | 3 3 | 2 2 | 137 | | -0.265358 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023420 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198678 Printed all double excitations greater than 0.022958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0235 % Double Excitation Contribution (+/-): 0.1666 % / 0.8099 % ||T1||/||T2|| : 10.0702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.687436 | | 3 3 | 1 2 | 136 | | -0.687436 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019763 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= 0.572651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556018 15.130023 2 0.572670 15.583147 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.726089659133095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7112 % Double Excitation Contribution (+/-): 0.2934 % / 0.9955 % ||T1||/||T2|| : 8.7515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.747576 | | 2 2 | 1 2 | 116 | | -0.434455 | | 3 3 | 1 2 | 136 | | -0.434455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.028911 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027128 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.028726 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027128 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.028726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6839 % Double Excitation Contribution (+/-): 0.2728 % / 1.0433 % ||T1||/||T2|| : 8.6591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.534683 | | 1 1 | 2 5 | 86 | | 0.273028 | | 2 2 | 1 2 | 116 | | 0.470746 | | 2 2 | 2 2 | 117 | | -0.265340 | | 3 3 | 1 2 | 136 | | 0.470746 | | 3 3 | 2 2 | 137 | | -0.265340 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.023393 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.023393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022945 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556007 15.129726 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.742752582234232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7112 % Double Excitation Contribution (+/-): 0.2934 % / 0.9955 % ||T1||/||T2|| : 8.7515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.747576 | | 2 2 | 1 2 | 116 | | -0.434455 | | 3 3 | 1 2 | 136 | | -0.434455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.028911 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.027128 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | 0.028726 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.027128 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | 0.028726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022705 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.613212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3908115491 10.6345232150 2 0.5034318885 13.6990785422 3 0.6113595312 16.6359390931 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.907948245260741 @@ 2 2 -458.795327905790089 @@ 2 3 -458.687400263143445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8467 % Double Excitation Contribution : 4.1533 % ||T1||/||T2|| : 4.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.966874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096124 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1791 % Double Excitation Contribution : 3.8209 % ||T1||/||T2|| : 5.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925793 | | 1 2 | 3 2 | 74 | | 0.224901 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.064151 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062130 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.044943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4441 % Double Excitation Contribution : 4.5559 % ||T1||/||T2|| : 4.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.261363 | | 1 2 | 3 2 | 74 | | 0.915994 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.076595 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.046813 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.043229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042689 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= 0.611360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390812 10.634544 2 0.503433 13.699120 3 0.611361 16.635970 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.687399123949263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8467 % Double Excitation Contribution : 4.1533 % ||T1||/||T2|| : 4.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.966874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.096124 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1791 % Double Excitation Contribution : 3.8209 % ||T1||/||T2|| : 5.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925793 | | 1 2 | 3 2 | 74 | | 0.224900 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.064151 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.062130 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.044943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4441 % Double Excitation Contribution : 4.5559 % ||T1||/||T2|| : 4.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.261360 | | 1 2 | 3 2 | 74 | | 0.915995 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | 0.076595 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | 0.046813 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.043229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042689 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= 0.503433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390912 10.637250 2 0.503544 13.702141 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= 0.503544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390912 10.637249 2 0.503544 13.702139 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.795215434109139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8748 % Double Excitation Contribution : 4.1252 % ||T1||/||T2|| : 4.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.967022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.095649 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1946 % Double Excitation Contribution : 3.8054 % ||T1||/||T2|| : 5.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.925892 | | 1 2 | 3 2 | 74 | | 0.224871 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.063902 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | 0.061924 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | 0.044710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039015 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391012 10.639973 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391012 10.639972 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.907748005109397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9010 % Double Excitation Contribution : 4.0990 % ||T1||/||T2|| : 4.8370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.967158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | 0.095206 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | 0.069066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040492 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.594399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3797471080 10.3334444585 2 0.4643808286 12.6364451469 3 0.5930534310 16.1378047671 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.919012686312158 @@ 2 2 -458.834378965711323 @@ 2 3 -458.705706363346394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8392 % Double Excitation Contribution (+/-): 0.2557 % / 0.9051 % ||T1||/||T2|| : 9.2274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037805 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.025082 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1428 % Double Excitation Contribution (+/-): 0.1492 % / 0.7080 % ||T1||/||T2|| : 10.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.884102 | | 1 2 | 3 2 | 74 | | 0.342818 | | 1 2 | 5 2 | 76 | | -0.217685 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.027687 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.019847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8043 % Double Excitation Contribution (+/-): 0.2262 % / 0.9695 % ||T1||/||T2|| : 9.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.397576 | | 1 2 | 3 2 | 74 | | 0.881176 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.025324 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023732 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023099 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 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= 0.593053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379746 10.333427 2 0.464381 12.636452 3 0.593053 16.137794 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.705706746491444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8392 % Double Excitation Contribution (+/-): 0.2557 % / 0.9051 % ||T1||/||T2|| : 9.2274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037805 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.025082 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1428 % Double Excitation Contribution (+/-): 0.1492 % / 0.7080 % ||T1||/||T2|| : 10.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.884103 | | 1 2 | 3 2 | 74 | | 0.342818 | | 1 2 | 5 2 | 76 | | -0.217685 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.027687 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.019847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8043 % Double Excitation Contribution (+/-): 0.2262 % / 0.9695 % ||T1||/||T2|| : 9.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.397573 | | 1 2 | 3 2 | 74 | | 0.881177 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | -0.025324 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | -0.023732 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023099 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 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= 0.464381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379847 10.336172 2 0.464484 12.639248 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= 0.464484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379847 10.336173 2 0.464484 12.639248 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.834275977364030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8487 % Double Excitation Contribution (+/-): 0.2532 % / 0.8981 % ||T1||/||T2|| : 9.2658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968840 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037577 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024850 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.035130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1470 % Double Excitation Contribution (+/-): 0.1484 % / 0.7047 % ||T1||/||T2|| : 10.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.884140 | | 1 2 | 3 2 | 74 | | 0.342822 | | 1 2 | 5 2 | 76 | | -0.217660 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.027563 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | -0.019735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018472 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379912 10.337943 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.918847364143915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8544 % Double Excitation Contribution (+/-): 0.2517 % / 0.8939 % ||T1||/||T2|| : 9.2891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | -0.037441 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | 0.024712 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | -0.034969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021407 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.613212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3908115491 10.6345232150 2 0.5034318885 13.6990785422 3 0.6113595312 16.6359390931 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.907948245260741 @@ 3 2 -458.795327905790089 @@ 3 3 -458.687400263143445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8467 % Double Excitation Contribution : 4.1533 % ||T1||/||T2|| : 4.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.966874 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069987 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1791 % Double Excitation Contribution : 3.8209 % ||T1||/||T2|| : 5.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925793 | | 1 3 | 3 2 | 82 | | 0.224901 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.044943 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062130 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.064151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4441 % Double Excitation Contribution : 4.5559 % ||T1||/||T2|| : 4.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.261363 | | 1 3 | 3 2 | 82 | | 0.915994 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.043229 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.046813 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.076595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042689 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= 0.611360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390812 10.634544 2 0.503433 13.699120 3 0.611361 16.635970 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.687399123949263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8467 % Double Excitation Contribution : 4.1533 % ||T1||/||T2|| : 4.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.966874 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069987 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.096124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1791 % Double Excitation Contribution : 3.8209 % ||T1||/||T2|| : 5.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925793 | | 1 3 | 3 2 | 82 | | 0.224900 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.044943 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.062130 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.064151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4441 % Double Excitation Contribution : 4.5559 % ||T1||/||T2|| : 4.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.261360 | | 1 3 | 3 2 | 82 | | 0.915995 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.043229 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | 0.046813 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | 0.076595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042689 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= 0.503433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390912 10.637250 2 0.503544 13.702141 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= 0.503544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390912 10.637249 2 0.503544 13.702139 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.795215434109139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8748 % Double Excitation Contribution : 4.1252 % ||T1||/||T2|| : 4.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.967022 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069512 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.095649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1946 % Double Excitation Contribution : 3.8054 % ||T1||/||T2|| : 5.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.925892 | | 1 3 | 3 2 | 82 | | 0.224871 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | 0.044710 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | 0.061924 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.063902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039015 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391012 10.639973 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391012 10.639972 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.907748005109397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9010 % Double Excitation Contribution : 4.0990 % ||T1||/||T2|| : 4.8370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.967158 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | 0.069066 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | 0.095206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040492 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.594399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3797471080 10.3334444585 2 0.4643808286 12.6364451469 3 0.5930534310 16.1378047671 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.919012686312158 @@ 3 2 -458.834378965711323 @@ 3 3 -458.705706363346394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8392 % Double Excitation Contribution (+/-): 0.2557 % / 0.9051 % ||T1||/||T2|| : 9.2274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968783 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035403 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037805 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.025082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1428 % Double Excitation Contribution (+/-): 0.1492 % / 0.7080 % ||T1||/||T2|| : 10.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.884102 | | 1 3 | 3 2 | 82 | | 0.342818 | | 1 3 | 5 2 | 84 | | -0.217685 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.019847 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.027687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8043 % Double Excitation Contribution (+/-): 0.2262 % / 0.9695 % ||T1||/||T2|| : 9.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.397576 | | 1 3 | 3 2 | 82 | | 0.881176 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023099 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025500 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023732 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.025324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 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= 0.593053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379746 10.333427 2 0.464381 12.636452 3 0.593053 16.137794 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.705706746491444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8392 % Double Excitation Contribution (+/-): 0.2557 % / 0.9051 % ||T1||/||T2|| : 9.2274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968783 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035403 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037805 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.025082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1428 % Double Excitation Contribution (+/-): 0.1492 % / 0.7080 % ||T1||/||T2|| : 10.7547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.884103 | | 1 3 | 3 2 | 82 | | 0.342818 | | 1 3 | 5 2 | 84 | | -0.217685 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.019847 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.027687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8043 % Double Excitation Contribution (+/-): 0.2262 % / 0.9695 % ||T1||/||T2|| : 9.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.397573 | | 1 3 | 3 2 | 82 | | 0.881177 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023099 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025500 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | -0.023732 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | -0.025324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 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= 0.464381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379847 10.336172 2 0.464484 12.639248 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= 0.464484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379847 10.336173 2 0.464484 12.639248 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.834275977364030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8487 % Double Excitation Contribution (+/-): 0.2532 % / 0.8981 % ||T1||/||T2|| : 9.2658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968840 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.035130 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037577 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1470 % Double Excitation Contribution (+/-): 0.1484 % / 0.7047 % ||T1||/||T2|| : 10.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.884140 | | 1 3 | 3 2 | 82 | | 0.342822 | | 1 3 | 5 2 | 84 | | -0.217660 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | -0.019735 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.027563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018472 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379912 10.337943 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.918847364143915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8544 % Double Excitation Contribution (+/-): 0.2517 % / 0.8939 % ||T1||/||T2|| : 9.2891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968869 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | -0.034969 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | -0.037441 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | -0.024712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021407 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.679857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6121639528 16.6578285186 2 0.6146748065 16.7261523231 3 0.6792617544 18.4836525790 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.686595841533517 @@ 4 2 -458.684084987844244 @@ 4 3 -458.619498039883354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7065 % Double Excitation Contribution : 4.2935 % ||T1||/||T2|| : 4.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686822 | | 3 2 | 1 2 | 31 | | 0.686822 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060775 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052439 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060775 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195659 Printed all double excitations greater than 0.041441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9566 % Double Excitation Contribution : 4.0434 % ||T1||/||T2|| : 4.8715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683056 | | 3 2 | 1 2 | 31 | | -0.683056 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049429 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049429 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049429 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195915 Printed all double excitations greater than 0.040216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1762 % Double Excitation Contribution : 3.8238 % ||T1||/||T2|| : 5.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.684802 | | 3 2 | 2 2 | 32 | | 0.684802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009732 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009732 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009419 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009419 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.011884 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010768 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.032952 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014572 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009579 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.032952 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009579 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.016312 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.019067 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031669 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010430 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018992 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031669 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018992 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.032952 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031669 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009579 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018992 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.011884 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.016312 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010768 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.019067 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.032952 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031669 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014572 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010430 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009579 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018992 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.012737 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.016100 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.014645 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.009034 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.012737 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.012737 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.016100 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.016100 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.012737 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.016100 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.014645 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.009034 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.014645 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.014645 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.009034 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.009034 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022085 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022085 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012964 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007841 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018304 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012576 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008807 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011753 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024567 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011760 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.011465 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.018002 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014351 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.009598 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024567 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.008550 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010535 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011760 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022585 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010997 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007998 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018304 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008572 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022085 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024567 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011760 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.011465 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.008710 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023371 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017851 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018304 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009990 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008811 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009974 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.011076 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018304 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.011465 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.018002 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.008710 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022085 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012964 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.011465 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014351 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.009598 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024567 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.008550 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010535 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011760 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007841 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018304 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008811 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009974 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.011076 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018304 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011753 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023371 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017851 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018304 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009990 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022585 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010997 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007998 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012576 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008807 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018304 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.007822 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= 0.679262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612164 16.657843 2 0.614675 16.726163 3 0.679262 18.483665 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.619497571840895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7065 % Double Excitation Contribution : 4.2935 % ||T1||/||T2|| : 4.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686822 | | 3 2 | 1 2 | 31 | | 0.686822 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060775 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052439 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060775 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195659 Printed all double excitations greater than 0.041441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9566 % Double Excitation Contribution : 4.0434 % ||T1||/||T2|| : 4.8715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683056 | | 3 2 | 1 2 | 31 | | -0.683056 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049429 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049429 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049429 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195915 Printed all double excitations greater than 0.040216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1762 % Double Excitation Contribution : 3.8238 % ||T1||/||T2|| : 5.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.684802 | | 3 2 | 2 2 | 32 | | 0.684802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009732 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009732 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009419 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009419 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.011884 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | -0.010768 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.032952 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014572 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009579 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.032952 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009579 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.016312 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.019067 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.031669 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.010430 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.018992 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.031669 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018992 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.032952 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.031669 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009579 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018992 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.011884 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.016312 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | 0.010768 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.019067 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.032952 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.031669 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014572 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.010430 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009579 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.018992 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.012737 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.016100 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.014645 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.009034 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | -0.012737 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.012737 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | -0.016100 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.016100 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | -0.012737 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | -0.016100 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.014645 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.009034 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.014645 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.014645 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.009034 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.009034 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022085 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022085 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.012964 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | -0.007841 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018304 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012576 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008807 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011753 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.024567 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011760 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.011465 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.018002 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | 0.014351 | | 3 1 2 1 | 2 14 1 4 | 22 77 | 14582 | 0.009598 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.024567 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | -0.008550 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010535 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.011760 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022585 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010997 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007998 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018304 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008572 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022085 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.024567 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011760 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.011465 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.008710 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023371 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017851 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018304 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.009990 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008811 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009974 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | -0.011076 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018304 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.011465 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.018002 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.008710 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022085 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.012964 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.011465 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | -0.014351 | | 2 2 3 2 | 2 10 1 2 | 42 125 | 17482 | -0.009598 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.024567 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.008550 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010535 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.011760 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | 0.007841 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018304 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008811 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009974 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | 0.011076 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018304 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011753 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023371 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017851 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018304 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.009990 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022585 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010997 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007998 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012576 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008807 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018304 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.007822 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= 0.614675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612237 16.659821 2 0.614735 16.727789 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.684024843089389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7216 % Double Excitation Contribution : 4.2784 % ||T1||/||T2|| : 4.7300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686877 | | 3 2 | 1 2 | 31 | | 0.686877 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060674 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052314 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060674 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9686 % Double Excitation Contribution : 4.0314 % ||T1||/||T2|| : 4.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683102 | | 3 2 | 1 2 | 31 | | -0.683102 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049313 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049313 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049313 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040157 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612239 16.659878 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.686520527953292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7216 % Double Excitation Contribution : 4.2784 % ||T1||/||T2|| : 4.7300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686877 | | 3 2 | 1 2 | 31 | | 0.686877 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.060674 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.052314 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.060674 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.052314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195675 Printed all double excitations greater than 0.041369 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.649374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5948223502 16.1859395091 2 0.6161540838 16.7664055081 3 0.6493224432 17.6689624790 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.703937444072494 @@ 4 2 -458.682605710466987 @@ 4 3 -458.649437351079712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0211 % Double Excitation Contribution (+/-): 0.1670 % / 0.8119 % ||T1||/||T2|| : 10.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687427 | | 3 2 | 1 2 | 31 | | 0.687427 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022915 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7442 % Double Excitation Contribution (+/-): 0.1883 % / 1.0675 % ||T1||/||T2|| : 8.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695231 | | 3 2 | 1 2 | 31 | | -0.695231 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028930 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2208 % Double Excitation Contribution (+/-): 0.1186 % / 0.6606 % ||T1||/||T2|| : 11.2843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.686292 | | 3 2 | 2 2 | 32 | | 0.686292 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005032 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005032 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005400 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005400 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006588 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.003684 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006972 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.004009 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004145 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016343 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004728 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.003756 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004319 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004746 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.005073 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.004184 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003623 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004620 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014524 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008789 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004145 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016343 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004620 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014524 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004728 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008789 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.003756 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006588 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004319 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.003684 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004746 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006972 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.005073 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.004009 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.004184 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003623 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005230 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | -0.003588 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | -0.004781 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | 0.003588 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.007280 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008530 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.006118 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.007280 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004734 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007509 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008530 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007436 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | 0.004444 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004036 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003834 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | -0.004781 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.004810 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007436 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | -0.003734 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | 0.004444 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003879 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004112 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004036 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003780 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005230 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003834 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005926 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011475 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.006517 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003879 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005705 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003897 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | -0.009234 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.006083 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004315 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.006040 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004590 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006765 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005550 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.005133 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004848 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012683 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.004417 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005316 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.006076 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008611 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003774 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005603 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004077 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004520 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.004191 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005961 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004060 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007900 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004110 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013169 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005723 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | 0.005794 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004362 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003589 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.005061 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005556 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | 0.003730 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.004191 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.006040 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004590 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004110 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005926 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011475 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.006517 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003879 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005961 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007900 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006765 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005550 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.005133 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004848 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012683 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.004417 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005316 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.006076 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004060 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003897 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | -0.009234 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004362 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003589 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.005061 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005556 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | 0.003730 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004315 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013169 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005723 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | 0.005794 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005705 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008611 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005603 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004077 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.006083 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003774 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.003531 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= 0.649322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594822 16.185940 2 0.616154 16.766406 3 0.649322 17.668963 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.649437333732408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0211 % Double Excitation Contribution (+/-): 0.1670 % / 0.8119 % ||T1||/||T2|| : 10.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687427 | | 3 2 | 1 2 | 31 | | 0.687427 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022915 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7442 % Double Excitation Contribution (+/-): 0.1883 % / 1.0675 % ||T1||/||T2|| : 8.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695231 | | 3 2 | 1 2 | 31 | | -0.695231 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028930 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2208 % Double Excitation Contribution (+/-): 0.1186 % / 0.6606 % ||T1||/||T2|| : 11.2843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.686292 | | 3 2 | 2 2 | 32 | | 0.686292 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.005032 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.005032 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005400 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005400 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006588 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.003684 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | 0.006972 | | 1 2 3 1 | 20 2 1 4 | 78 32 | (-) 3178 | 0.004009 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004145 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.016343 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.004728 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.003756 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.004319 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004746 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | -0.005073 | | 1 2 3 1 | 20 2 1 5 | 78 42 | (-) 4178 | 0.004184 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003623 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.004620 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.014524 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.008789 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004145 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.016343 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.004620 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.014524 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.004728 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.008789 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.003756 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006588 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.004319 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.003684 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004746 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | 0.006972 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | -0.005073 | | 3 1 1 2 | 2 15 4 2 | 32 86 | (-) 8532 | -0.004009 | | 3 1 1 2 | 2 15 5 2 | 42 86 | (-) 8542 | -0.004184 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003623 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005230 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | -0.003588 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | -0.004781 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | 0.003588 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.007280 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008530 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.006118 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.007280 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004734 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007509 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008530 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | -0.007436 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | 0.004444 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004036 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003834 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | -0.004781 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (+) 8575 | 0.004810 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | -0.007436 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | -0.003734 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | 0.004444 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.003879 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | 0.004112 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004036 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003780 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005230 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003834 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | 0.005926 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.011475 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.006517 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003879 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005705 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003897 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | -0.009234 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.006083 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004315 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.006040 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | 0.004590 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.006765 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005550 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | -0.005133 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | -0.004848 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.012683 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.004417 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005316 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.006076 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008611 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003774 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.005603 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.004077 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | 0.004520 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.004191 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.005961 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.004060 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | 0.007900 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004110 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.013169 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005723 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | 0.005794 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.004362 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003589 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.005061 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005556 | | 2 1 3 1 | 2 21 1 4 | 42 84 | (-) 15022 | 0.003730 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.004191 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.006040 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | 0.004590 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004110 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | -0.005926 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | -0.011475 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.006517 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003879 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.005961 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | 0.007900 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.006765 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005550 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | -0.005133 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004848 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | 0.012683 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.004417 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005316 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.006076 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.004060 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003897 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | -0.009234 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.004362 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003589 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.005061 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005556 | | 4 3 1 3 | 2 8 1 1 | 2 133 | (-) 17922 | 0.003730 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004315 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.013169 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005723 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | 0.005794 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005705 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008611 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.005603 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.004077 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.006083 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003774 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | 0.004520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.003531 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= 0.616154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594851 16.186707 2 0.616190 16.767377 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.682570002940679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0225 % Double Excitation Contribution (+/-): 0.1667 % / 0.8108 % ||T1||/||T2|| : 10.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687434 | | 3 2 | 1 2 | 31 | | 0.687434 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022887 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7468 % Double Excitation Contribution (+/-): 0.1880 % / 1.0652 % ||T1||/||T2|| : 8.8767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695242 | | 3 2 | 1 2 | 31 | | -0.695242 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028899 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198743 Printed all double excitations greater than 0.022389 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.594851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594853 16.186762 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.703907214279184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0225 % Double Excitation Contribution (+/-): 0.1667 % / 0.8108 % ||T1||/||T2|| : 10.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687434 | | 3 2 | 1 2 | 31 | | 0.687434 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.022887 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.022887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019774 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.0224709220 Total MP2 energy: -459.2726041134 Total CC2 energy: -459.2733726770 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5848058 | 15.91337 | 128350.028 | 95.99 | | ^1A1 | 2 | 0.6188499 | 16.83976 | 135821.858 | 98.01 | | ^1A1 | 3 | 0.6641700 | 18.07299 | 145768.464 | 97.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5605223 | 15.25259 | 123020.426 | 99.36 | | ^3A1 | 2 | 0.5789207 | 15.75323 | 127058.399 | 99.11 | | ^3A1 | 3 | 0.5991448 | 16.30356 | 131497.087 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3945833 | 10.73716 | 86601.018 | 97.31 | | ^1B1 | 2 | 0.5091616 | 13.85499 | 111748.061 | 97.73 | | ^1B1 | 3 | 0.6185959 | 16.83285 | 135766.114 | 97.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3828784 | 10.41865 | 84032.089 | 99.21 | | ^3B1 | 2 | 0.4678835 | 12.73176 | 102688.564 | 99.45 | | ^3B1 | 3 | 0.5985238 | 16.28666 | 131360.780 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3945833 | 10.73716 | 86601.018 | 97.31 | | ^1B2 | 2 | 0.5091616 | 13.85499 | 111748.061 | 97.73 | | ^1B2 | 3 | 0.6185959 | 16.83285 | 135766.114 | 97.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3828784 | 10.41865 | 84032.089 | 99.21 | | ^3B2 | 2 | 0.4678835 | 12.73176 | 102688.564 | 99.45 | | ^3B2 | 3 | 0.5985238 | 16.28666 | 131360.780 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6188500 | 16.83976 | 135821.866 | 97.59 | | ^1A2 | 2 | 0.6213808 | 16.90863 | 136377.322 | 97.72 | | ^1A2 | 3 | 0.6874389 | 18.70616 | 150875.405 | 97.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5991455 | 16.30358 | 131497.226 | 99.39 | | ^3A2 | 2 | 0.6232023 | 16.95820 | 136777.089 | 99.28 | | ^3A2 | 3 | 0.6535664 | 17.78445 | 143441.250 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.6885669146 2 ^1A1 -458.6545227530 3 ^1A1 -458.6092026777 1 ^3A1 -458.7128503701 2 ^3A1 -458.6944520095 3 ^3A1 -458.6742278606 1 ^1B1 -458.8787894001 2 ^1B1 -458.7642110414 3 ^1B1 -458.6547767407 1 ^3B1 -458.8904943035 2 ^3B1 -458.8054891483 3 ^3B1 -458.6748489171 1 ^1B2 -458.8787894001 2 ^1B2 -458.7642110414 3 ^1B2 -458.6547767407 1 ^3B2 -458.8904943035 2 ^3B2 -458.8054891483 3 ^3B2 -458.6748489171 1 ^1A2 -458.6545227171 2 ^1A2 -458.6519918701 3 ^1A2 -458.5859337427 1 ^3A2 -458.6742272258 2 ^3A2 -458.6501703967 3 ^3A2 -458.6198062476 Total SCF energy: -459.0224709220 Total RSTAR energy: -459.2733726770 Total CCSD energy: -459.2907350413 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5773035 | 15.70923 | 126703.467 | 94.09 | | ^1A1 | 2 | 0.6140609 | 16.70945 | 134770.794 | 96.97 | | ^1A1 | 3 | 0.6569242 | 17.87582 | 144178.191 | 95.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5571996 | 15.16217 | 122291.172 | 99.00 | | ^3A1 | 2 | 0.5738711 | 15.61583 | 125950.144 | 98.88 | | ^3A1 | 3 | 0.5961181 | 16.22120 | 130832.802 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3928112 | 10.68894 | 86212.091 | 96.51 | | ^1B1 | 2 | 0.5049441 | 13.74023 | 110822.425 | 96.62 | | ^1B1 | 3 | 0.6132120 | 16.68635 | 134584.486 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3812676 | 10.37482 | 83678.556 | 99.03 | | ^3B1 | 2 | 0.4650397 | 12.65438 | 102064.424 | 99.24 | | ^3B1 | 3 | 0.5943987 | 16.17441 | 130455.427 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3928112 | 10.68894 | 86212.091 | 96.51 | | ^1B2 | 2 | 0.5049441 | 13.74023 | 110822.425 | 96.62 | | ^1B2 | 3 | 0.6132120 | 16.68635 | 134584.486 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3812676 | 10.37482 | 83678.556 | 99.03 | | ^3B2 | 2 | 0.4650397 | 12.65438 | 102064.424 | 99.24 | | ^3B2 | 3 | 0.5943987 | 16.17441 | 130455.427 | 98.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6140611 | 16.70945 | 134770.822 | 96.32 | | ^1A2 | 2 | 0.6163804 | 16.77256 | 135279.859 | 96.52 | | ^1A2 | 3 | 0.6798567 | 18.49984 | 149211.293 | 96.52 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5961182 | 16.22120 | 130832.813 | 99.16 | | ^3A2 | 2 | 0.6176414 | 16.80688 | 135556.617 | 98.94 | | ^3A2 | 3 | 0.6493741 | 17.67037 | 142521.150 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.7134315611 2 ^1A1 -458.6766741167 3 ^1A1 -458.6338108591 1 ^3A1 -458.7335354598 2 ^3A1 -458.7168639562 3 ^3A1 -458.6946169265 1 ^1B1 -458.8979238475 2 ^1B1 -458.7857909129 3 ^1B1 -458.6775229962 1 ^3B1 -458.9094674846 2 ^3B1 -458.8256953026 3 ^3B1 -458.6963363726 1 ^1B2 -458.8979238475 2 ^1B2 -458.7857909129 3 ^1B2 -458.6775229962 1 ^3B2 -458.9094674846 2 ^3B2 -458.8256953026 3 ^3B2 -458.6963363726 1 ^1A2 -458.6766739861 2 ^1A2 -458.6743546452 3 ^1A2 -458.6108783614 1 ^3A2 -458.6946168792 2 ^3A2 -458.6730936450 3 ^3A2 -458.6413608936 Total SCF energy: -459.0224709220 Total RSTAR energy: -459.2907350413 Total CC3 energy: -459.2987597943 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5745128 | 15.63329 | 126090.984 | 92.65 | | ^1A1 | 2 | 0.6122410 | 16.65992 | 134371.357 | 96.49 | | ^1A1 | 3 | 0.6546929 | 17.81510 | 143688.477 | 94.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5560072 | 15.12973 | 122029.477 | 98.71 | | ^3A1 | 2 | 0.5726701 | 15.58315 | 125686.566 | 98.68 | | ^3A1 | 3 | 0.5948680 | 16.18718 | 130558.440 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3910118 | 10.63997 | 85817.168 | 95.90 | | ^1B1 | 2 | 0.5035444 | 13.70214 | 110515.212 | 96.19 | | ^1B1 | 3 | 0.6113607 | 16.63597 | 134178.157 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3799124 | 10.33794 | 83381.140 | 98.85 | | ^3B1 | 2 | 0.4644838 | 12.63925 | 101942.414 | 99.15 | | ^3B1 | 3 | 0.5930530 | 16.13779 | 130160.098 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3910118 | 10.63997 | 85817.168 | 95.90 | | ^1B2 | 2 | 0.5035444 | 13.70214 | 110515.212 | 96.19 | | ^1B2 | 3 | 0.6113607 | 16.63597 | 134178.157 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3799124 | 10.33794 | 83381.140 | 98.85 | | ^3B2 | 2 | 0.4644838 | 12.63925 | 101942.414 | 99.15 | | ^3B2 | 3 | 0.5930530 | 16.13779 | 130160.098 | 98.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6122393 | 16.65988 | 134370.986 | 95.72 | | ^1A2 | 2 | 0.6147350 | 16.72779 | 134918.726 | 95.97 | | ^1A2 | 3 | 0.6792622 | 18.48367 | 149080.825 | 96.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5948526 | 16.18676 | 130555.050 | 99.02 | | ^3A2 | 2 | 0.6161898 | 16.76738 | 135238.026 | 98.75 | | ^3A2 | 3 | 0.6493225 | 17.66896 | 142509.806 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.7242469928 2 ^1A1 -458.6865188397 3 ^1A1 -458.6440669141 1 ^3A1 -458.7427525822 2 ^3A1 -458.7260896591 3 ^3A1 -458.7038917677 1 ^1B1 -458.9077480051 2 ^1B1 -458.7952154341 3 ^1B1 -458.6873991239 1 ^3B1 -458.9188473641 2 ^3B1 -458.8342759774 3 ^3B1 -458.7057067465 1 ^1B2 -458.9077480051 2 ^1B2 -458.7952154341 3 ^1B2 -458.6873991239 1 ^3B2 -458.9188473641 2 ^3B2 -458.8342759774 3 ^3B2 -458.7057067465 1 ^1A2 -458.6865205280 2 ^1A2 -458.6840248431 3 ^1A2 -458.6194975718 1 ^3A2 -458.7039072143 2 ^3A2 -458.6825700029 3 ^3A2 -458.6494373337 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4445.835 1132.763 Date and time (Linux) : Thu Jan 16 09:12:00 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 14 minutes 6 seconds Total wall time used in DALTON: 18 minutes 53 seconds Date and time (Linux) : Thu Jan 16 09:12:00 2020 Host name : nazare094.cluster