************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:11:35 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 0.60010898 Isotope 1 6 : 0.00000000 0.00000000 -0.79989102 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7998910159 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ 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: O C 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.763071 0.000000 1.000000 0.000000 IC 3.763071 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 134299.63 MHz ( 4.479754 cm-1) @ Nuclear repulsion energy : 34.285714285714 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00152578 0.00387814 0.01293608 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.68 seconds Total wall time used in HERMIT: 0.19 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: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.701374 -11.407626 -1.708375 -0.779912 -0.355396 -0.052217 Huckel EWMO eigenvalues for symmetry : 2 -0.815192 -0.207908 Huckel EWMO eigenvalues for symmetry : 3 -0.815192 -0.207908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:11:35 2019 Host name : nazare064.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 14 @ 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -111.047414065 4.75D+00 -1.11D+02 5 1 1 0 Virial theorem: -V/T = 1.972877 @ MULPOP C 0.08; O -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.800310185 1.49D+00 -7.53D-01 5 1 1 0 Virial theorem: -V/T = 1.933909 @ MULPOP C -0.40; O 0.40; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.860710977 2.45D-01 -6.04D-02 5 1 1 0 Virial theorem: -V/T = 1.951851 @ MULPOP C -0.55; O 0.55; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.864769421 8.56D-02 -4.06D-03 5 1 1 0 Virial theorem: -V/T = 1.951128 @ MULPOP C -0.55; O 0.55; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.865186665 1.94D-02 -4.17D-04 5 1 1 0 Virial theorem: -V/T = 1.951590 @ MULPOP C -0.58; O 0.58; ----------------------------------------------------------------------------- @ 6 -111.865217339 2.61D-03 -3.07D-05 5 1 1 0 Virial theorem: -V/T = 1.951536 @ MULPOP C -0.58; O 0.58; ----------------------------------------------------------------------------- @ 7 -111.865218018 3.26D-04 -6.78D-07 5 1 1 0 Virial theorem: -V/T = 1.951551 @ MULPOP C -0.59; O 0.59; ----------------------------------------------------------------------------- @ 8 -111.865218029 4.51D-05 -1.10D-08 5 1 1 0 Virial theorem: -V/T = 1.951550 @ MULPOP C -0.59; O 0.59; ----------------------------------------------------------------------------- @ 9 -111.865218029 5.45D-06 -2.26D-10 5 1 1 0 Virial theorem: -V/T = 1.951550 @ MULPOP C -0.59; O 0.59; ----------------------------------------------------------------------------- @ 10 -111.865218029 7.70D-07 -3.33D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -111.865218028842 7.70D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.63363808 -11.24175243 -1.73404788 -0.81751790 -0.49007482 0.26565918 0.36055454 0.67565768 0.82581691 1.01397553 1.28161613 1.31542682 1.89411514 2.18300367 2.69630200 2.82512318 3.22848849 3.28042889 3.49353562 3.62104038 4.03565488 6.50564459 6.56391795 6.73020184 6.85486554 2 B1 -0.88457008 0.24856306 0.48231977 0.80029976 1.25667896 1.64880145 2.52125624 2.94250561 3.37589981 3.74368360 4.01660075 5.08912073 5.67731030 6.92729593 8.05076799 8.82545599 3 B2 -0.88457008 0.24856306 0.48231977 0.80029976 1.25667896 1.64880145 2.52125624 2.94250561 3.37589981 3.74368360 4.01660075 5.08912073 5.67731030 6.92729593 8.05076799 8.82545599 4 A2 0.82581691 1.89411514 3.22848849 3.49353562 6.73020184 6.85486554 E(LUMO) : 0.24856306 au (symmetry 3) - E(HOMO) : -0.49007482 au (symmetry 1) ------------------------------------------ gap : 0.73863788 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.385 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.865218028842 @ Nuclear repulsion: 34.285714285714 @ Electronic energy: -146.150932314556 @ Final gradient norm: 0.000000770378 Date and time (Linux) : Wed Oct 9 15:11:35 2019 Host name : nazare064.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0005 0.9905 -0.0847 0.0399 0.0185 0.1174 -0.0209 2 C :s -0.0016 -0.0106 0.5500 -0.3111 0.6580 0.2822 0.2124 3 C :s -0.0011 0.0089 -0.0351 0.0353 -0.0148 -0.3415 0.5471 4 C :s 0.0022 0.0008 -0.1730 0.1614 0.2874 3.6876 -2.2761 5 C :pz 0.0008 0.0458 0.6471 -0.5199 -0.7423 0.1765 -0.3318 6 C :pz -0.0075 -0.0516 -0.2190 0.2214 0.1811 0.1661 -0.5043 7 C :pz 0.0001 -0.0160 -0.2062 0.1858 0.1148 1.6302 1.5895 8 C :dxx 0.0003 -0.0012 -0.0076 0.0068 0.0052 -0.0499 0.0934 9 C :dyy 0.0003 -0.0012 -0.0076 0.0068 0.0052 -0.0499 0.0934 10 C :dzz -0.0007 0.0039 0.0315 -0.0200 -0.0138 -0.0392 0.0655 11 C :dxx -0.0005 -0.0014 -0.0070 0.0072 0.0001 -0.2971 0.5483 12 C :dyy -0.0005 -0.0014 -0.0070 0.0072 0.0001 -0.2971 0.5483 13 C :dzz -0.0017 -0.0040 0.0035 0.0161 -0.0069 -0.1790 0.6847 14 C :fxxz 0.0009 0.0029 0.0038 -0.0056 -0.0065 -0.0089 0.0341 15 C :fyyz 0.0009 0.0029 0.0038 -0.0056 -0.0065 -0.0089 0.0341 16 C :fzzz 0.0003 0.0034 0.0085 -0.0084 -0.0080 0.0082 0.0511 17 O :s 0.9947 -0.0161 -0.0712 0.0391 0.0141 -0.0208 0.0493 18 O :s -0.0106 -0.0162 0.7048 0.4741 -0.1832 -0.3126 0.0502 19 O :s 0.0102 0.0032 -0.0259 0.0051 0.0044 0.2375 0.0572 20 O :s 0.0006 0.0254 -0.2361 0.1391 -0.0684 -3.6041 -1.4135 21 O :pz -0.0130 -0.0171 -0.4585 0.9707 0.1305 -0.1400 0.1297 22 O :pz 0.0101 0.0084 0.1639 -0.1306 -0.0444 0.0085 -0.2874 23 O :pz 0.0038 0.0008 0.1816 -0.1488 -0.0533 0.1665 -0.1979 24 O :dxx 0.0004 0.0001 -0.0007 0.0040 0.0022 0.0232 0.0045 25 O :dyy 0.0004 0.0001 -0.0007 0.0040 0.0022 0.0232 0.0045 26 O :dzz 0.0023 0.0037 0.0182 -0.0147 -0.0096 0.0202 -0.0009 27 O :dxx 0.0026 0.0016 -0.0091 0.0089 0.0045 0.2083 0.0463 28 O :dyy 0.0026 0.0016 -0.0091 0.0089 0.0045 0.2083 0.0463 29 O :dzz 0.0019 0.0003 -0.0055 0.0076 -0.0002 0.2054 0.1388 30 O :fxxz -0.0002 0.0015 -0.0012 -0.0009 -0.0032 0.0041 0.0117 31 O :fyyz -0.0002 0.0015 -0.0012 -0.0009 -0.0032 0.0041 0.0117 Orbital 8 9 10 11 12 13 14 1 C :s 0.2818 0.0000 0.1592 -0.4446 -0.1529 0.0000 -0.3836 2 C :s 1.2783 0.0000 0.7859 -2.3897 -0.1967 0.0000 -1.1502 3 C :s 0.5976 0.0000 -0.9827 0.9283 -2.0897 0.0000 -3.9953 4 C :s -1.6931 0.0000 3.0706 -2.2487 0.5181 0.0000 0.4690 5 C :pz 0.4348 0.0000 0.1517 0.0597 -1.0468 0.0000 0.5409 6 C :pz -1.0437 0.0000 -0.7593 0.8327 0.4596 0.0000 -2.4717 7 C :pz -0.6746 0.0000 1.8367 0.1544 -0.9776 0.0000 -0.3742 8 C :dxx 0.0274 0.0097 -0.0866 0.1863 -0.1660 0.0144 -0.1438 9 C :dyy 0.0274 -0.0097 -0.0866 0.1863 -0.1660 -0.0144 -0.1438 10 C :dzz -0.0213 -0.0000 -0.0110 0.1349 -0.2768 -0.0000 -0.2337 11 C :dxx 0.4006 -0.5022 -0.7269 0.6374 -1.7820 -0.3567 -1.4613 12 C :dyy 0.4006 0.5022 -0.7269 0.6374 -1.7820 0.3567 -1.4613 13 C :dzz 0.1232 0.0000 0.4231 1.7782 -1.0386 0.0000 -0.5344 14 C :fxxz 0.0590 -0.0294 0.0359 0.0295 -0.0056 -0.0185 0.1722 15 C :fyyz 0.0590 0.0294 0.0359 0.0295 -0.0056 0.0185 0.1722 16 C :fzzz 0.0080 -0.0000 0.1435 0.0534 -0.0239 -0.0000 0.3236 17 O :s 0.1310 -0.0000 -0.0490 -0.2592 -0.3734 -0.0000 -0.2844 18 O :s 0.3028 -0.0000 0.2311 -0.9689 -1.4786 -0.0000 -1.1999 19 O :s -0.0008 0.0000 0.3564 -0.8439 -1.1331 0.0000 -1.0373 20 O :s -0.2264 -0.0000 -4.7975 2.8524 12.1502 -0.0000 10.4446 21 O :pz -0.1953 -0.0000 -0.0018 -0.2233 -0.3026 -0.0000 -0.5485 22 O :pz -0.8992 0.0000 -0.1917 -0.0941 0.1889 0.0000 0.3374 23 O :pz 2.4441 0.0000 -0.8593 -0.6393 -2.8826 0.0000 -4.0013 24 O :dxx -0.0206 -0.0130 0.0362 -0.0569 -0.0781 -0.0046 -0.0934 25 O :dyy -0.0206 0.0130 0.0362 -0.0569 -0.0781 0.0046 -0.0934 26 O :dzz 0.0089 -0.0000 0.0556 -0.0383 -0.0566 -0.0000 0.0075 27 O :dxx -0.0164 -0.0009 0.3186 -0.6681 -0.9212 0.6056 -1.1150 28 O :dyy -0.0164 0.0009 0.3186 -0.6681 -0.9212 -0.6056 -1.1150 29 O :dzz -0.1750 0.0000 0.6168 -0.5864 -0.9604 0.0000 0.5970 30 O :fxxz 0.0605 -0.0039 0.0195 0.0093 -0.0149 -0.0171 -0.0374 31 O :fyyz 0.0605 0.0039 0.0195 0.0093 -0.0149 0.0171 -0.0374 32 O :fzzz 0.0790 -0.0000 -0.0143 -0.0280 -0.0341 0.0000 -0.1748 Orbital 15 1 C :s -0.5271 2 C :s -2.0667 3 C :s 0.0823 4 C :s 0.6583 5 C :pz -0.3767 6 C :pz 0.6093 7 C :pz -0.4025 8 C :dxx -0.2053 9 C :dyy -0.2053 10 C :dzz 0.3909 11 C :dxx 0.0201 12 C :dyy 0.0201 13 C :dzz -0.8092 14 C :fxxz -0.3234 15 C :fyyz -0.3234 16 C :fzzz -0.2467 17 O :s 0.0525 18 O :s 0.3629 19 O :s 0.2944 20 O :s 1.2985 21 O :pz -1.6003 22 O :pz 2.1888 23 O :pz -0.0768 24 O :dxx 0.0341 25 O :dyy 0.0341 26 O :dzz -0.0188 27 O :dxx 0.3222 28 O :dyy 0.3222 29 O :dzz 0.1720 30 O :fxxz -0.1454 31 O :fyyz -0.1454 32 O :fzzz -0.1327 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.6746 -0.2933 -0.3607 0.1656 -0.3201 -2.8724 2.8415 2 C :px -0.1471 0.4346 -2.0157 -0.4367 -1.5018 7.0957 -2.1928 3 C :px -0.1912 -1.4161 0.2819 -1.6596 -0.3900 0.6488 -0.0169 4 C :dxz 0.0572 0.0385 -0.1235 -0.1475 -0.1245 0.4550 -0.1418 5 C :dxz 0.0433 -0.1172 -0.2365 -1.1251 -2.0528 1.0827 1.0943 6 C :fxxx 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485 7 C :fxyy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485 8 C :fxzz 0.0160 -0.0461 0.0600 -0.1288 -0.1285 -0.1912 0.3843 9 O :px 0.8443 0.4113 0.1685 -0.4907 0.0367 -0.0329 -0.8354 10 O :px -0.0915 -0.0938 0.0940 -0.1724 2.1568 -1.0845 0.4532 11 O :px -0.1419 0.6490 1.3918 2.8456 1.2422 -1.5844 -1.3935 12 O :dxz -0.0277 0.0043 0.0149 0.0102 -0.0026 0.0962 -0.0131 13 O :dxz -0.0141 -0.0238 -0.1841 -0.4041 -0.2797 1.1471 1.4376 14 O :fxxx 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854 15 O :fxyy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854 16 O :fxzz 0.0082 0.0056 0.0470 0.0606 -0.0720 -0.1533 -0.0402 Orbital 8 9 10 11 1 C :px -0.0000 -0.0762 -0.1657 0.0106 2 C :px 0.0000 -0.1519 -5.8875 2.4337 3 C :px 0.0000 -0.2953 0.4354 -0.3164 4 C :dxz -0.0000 0.3203 -0.6448 -0.0506 5 C :dxz 0.0000 -1.2793 -0.6143 0.7551 6 C :fxxx -0.2018 0.0385 0.8873 -0.1376 7 C :fxyy 0.6053 0.0385 0.8873 -0.1376 8 C :fxzz -0.0000 -0.9304 0.3244 -0.3789 9 O :px 0.0000 -1.0600 0.5397 4.1380 10 O :px -0.0000 2.8831 0.3620 -6.6822 11 O :px -0.0000 0.8221 0.6181 -1.2100 12 O :dxz 0.0000 -0.1001 -0.0070 0.0269 13 O :dxz 0.0000 -0.0329 -0.5904 0.6663 14 O :fxxx -0.0074 -0.0932 0.0383 0.4039 15 O :fxyy 0.0222 -0.0932 0.0383 0.4039 16 O :fxzz 0.0000 -0.0800 0.1924 0.4889 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.6746 -0.2933 -0.3607 0.1656 -0.3201 -2.8724 2.8415 2 C :py -0.1471 0.4346 -2.0157 -0.4367 -1.5018 7.0957 -2.1928 3 C :py -0.1912 -1.4161 0.2819 -1.6596 -0.3900 0.6488 -0.0169 4 C :dyz 0.0572 0.0385 -0.1235 -0.1475 -0.1245 0.4550 -0.1418 5 C :dyz 0.0433 -0.1172 -0.2365 -1.1251 -2.0528 1.0827 1.0943 6 C :fxxy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485 7 C :fyyy 0.0006 -0.0419 0.1192 0.0030 0.0454 -0.4446 0.2485 8 C :fyzz 0.0160 -0.0461 0.0600 -0.1288 -0.1285 -0.1912 0.3843 9 O :py 0.8443 0.4113 0.1685 -0.4907 0.0367 -0.0329 -0.8354 10 O :py -0.0915 -0.0938 0.0940 -0.1724 2.1568 -1.0845 0.4532 11 O :py -0.1419 0.6490 1.3918 2.8456 1.2422 -1.5844 -1.3935 12 O :dyz -0.0277 0.0043 0.0149 0.0102 -0.0026 0.0962 -0.0131 13 O :dyz -0.0141 -0.0238 -0.1841 -0.4041 -0.2797 1.1471 1.4376 14 O :fxxy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854 15 O :fyyy 0.0014 0.0100 0.0087 0.0361 -0.0973 0.0283 -0.0854 16 O :fyzz 0.0082 0.0056 0.0470 0.0606 -0.0720 -0.1533 -0.0402 Orbital 8 9 10 11 1 C :py -0.0000 -0.0762 -0.1657 0.0106 2 C :py 0.0000 -0.1519 -5.8875 2.4337 3 C :py 0.0000 -0.2953 0.4354 -0.3164 4 C :dyz -0.0000 0.3203 -0.6448 -0.0506 5 C :dyz -0.0000 -1.2793 -0.6143 0.7551 6 C :fxxy 0.6053 0.0385 0.8873 -0.1376 7 C :fyyy -0.2018 0.0385 0.8873 -0.1376 8 C :fyzz -0.0000 -0.9304 0.3244 -0.3789 9 O :py -0.0000 -1.0600 0.5397 4.1380 10 O :py 0.0000 2.8831 0.3620 -6.6822 11 O :py -0.0000 0.8221 0.6181 -1.2100 12 O :dyz 0.0000 -0.1001 -0.0070 0.0269 13 O :dyz -0.0000 -0.0329 -0.5904 0.6663 14 O :fxxy 0.0222 -0.0932 0.0383 0.4039 15 O :fyyy -0.0074 -0.0932 0.0383 0.4039 16 O :fyzz -0.0000 -0.0800 0.1924 0.4889 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0193 0.0287 0.9540 -0.6501 0.0666 0.9101 2 C :dxy 1.0043 -0.7133 -0.6256 -0.2397 -0.2552 0.2175 3 C :fxyz 0.0588 -0.0369 -0.5995 -1.2819 0.0078 0.8917 4 O :dxy 0.0260 -0.0092 0.0395 -0.0502 -1.1834 -0.0998 5 O :dxy 0.0018 1.2112 0.2516 1.1500 0.7136 -0.9092 6 O :fxyz 0.0077 -0.0342 -0.1308 -0.0613 -0.1070 1.3868 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:11:35 2019 Host name : nazare064.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6336 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2418 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -112.1719815130394977 Iter. 1: Coupled cluster CC2 energy : -112.1719548251009826 Iter. 2: Coupled cluster CC2 energy : -112.1733566495830559 Iter. 3: Coupled cluster CC2 energy : -112.1734881415054730 Iter. 4: Coupled cluster CC2 energy : -112.1734473651389266 Iter. 5: Coupled cluster CC2 energy : -112.1734486037734655 Iter. 6: Coupled cluster CC2 energy : -112.1734492886753571 Iter. 7: Coupled cluster CC2 energy : -112.1734492531724783 Iter. 8: Coupled cluster CC2 energy : -112.1734492330311355 Iter. 9: Coupled cluster CC2 energy : -112.1734492343846483 CC2 energy converged to within 0.10D-07 is -112.173449234385 Final 2-norm of the CC vector function: 1.80891650D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8652180288 Total MP2 energy: -112.1719815130 Total CC2 energy: -112.1734492344 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4848086445 13.1923142945 2 0.5750164883 15.6469945896 3 0.7138244220 19.4241506048 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.688640589858025 @@ 1 2 -111.598432746108131 @@ 1 3 -111.459624812411747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9700 % Double Excitation Contribution : 3.0300 % ||T1||/||T2|| : 5.6571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.976871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.063853 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.072013 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060165 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196947 Printed all double excitations greater than 0.034814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0121 % Double Excitation Contribution : 1.9879 % ||T1||/||T2|| : 7.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.974080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.030309 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.085829 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.033205 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.033205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9314 % Double Excitation Contribution : 4.0686 % ||T1||/||T2|| : 4.8558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.954317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.061862 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.053895 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.062345 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.057528 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.062345 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.057528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040341 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4553322559 12.3902209588 2 0.5035079683 13.7011487783 3 0.6796066507 18.4930376840 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.718116978472807 @@ 1 2 -111.669941266080940 @@ 1 3 -111.493842583677989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2977 % Double Excitation Contribution (+/-): 0.1750 % / 0.5273 % ||T1||/||T2|| : 11.8908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.933618 | | 1 1 | 2 3 | 56 | | -0.316000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028200 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.017909 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.018120 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.026763 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.018120 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.026763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5177 % Double Excitation Contribution (+/-): 0.1010 % / 0.3813 % ||T1||/||T2|| : 14.3641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.320667 | | 1 1 | 2 3 | 56 | | 0.935555 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032057 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.015785 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.015696 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.015696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7952 % Double Excitation Contribution (+/-): 0.4266 % / 0.7782 % ||T1||/||T2|| : 9.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.922929 | | 2 2 | 1 1 | 82 | | -0.200271 | | 3 3 | 1 1 | 97 | | -0.200271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.025082 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.026158 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.027542 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (+) 3514 | -0.022658 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.026778 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.026158 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.027542 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (+) 4879 | -0.022658 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.026778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021953 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4465383529 12.1509266863 2 0.6196860226 16.8625144494 3 0.6793470393 18.4859732988 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.726910881445605 @@ 2 2 -111.553763211825895 @@ 2 3 -111.494102195066702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8344 % Double Excitation Contribution : 3.1656 % ||T1||/||T2|| : 5.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.972534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068299 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.085504 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.037334 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.044612 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.043801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution : 2.3114 % ||T1||/||T2|| : 6.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.963158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.036367 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.043233 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.050346 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.038479 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.036571 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.034997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8137 % Double Excitation Contribution : 4.1863 % ||T1||/||T2|| : 4.7841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.934054 | | 2 1 | 2 2 | 17 | | 0.200735 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.076091 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055786 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.052302 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.042620 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.064106 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040921 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3731131904 10.1529263783 2 0.5708631252 15.5339758302 3 0.6497957845 17.6818427506 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.800336043965714 @@ 2 2 -111.602586109217654 @@ 2 3 -111.523653449864895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4997 % Double Excitation Contribution (+/-): 0.1071 % / 0.3932 % ||T1||/||T2|| : 14.1019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.915670 | | 2 1 | 2 3 | 32 | | 0.340112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016921 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024925 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016235 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.018471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3630 % Double Excitation Contribution (+/-): 0.1484 % / 0.4886 % ||T1||/||T2|| : 12.4897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.365581 | | 2 1 | 2 3 | 32 | | 0.903067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.017198 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.018011 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023704 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6927 % Double Excitation Contribution (+/-): 0.3940 % / 0.9133 % ||T1||/||T2|| : 8.6886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.903977 | | 2 1 | 2 2 | 17 | | 0.341513 | | 2 1 | 3 2 | 18 | | -0.198813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.026163 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (+) 1749 | -0.023154 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024800 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.025789 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.024568 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029678 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.025328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022868 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4465383529 12.1509266863 2 0.6196860226 16.8625144494 3 0.6793470393 18.4859732988 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.726910881445590 @@ 3 2 -111.553763211825910 @@ 3 3 -111.494102195066702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8344 % Double Excitation Contribution : 3.1656 % ||T1||/||T2|| : 5.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.972534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.068299 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.085504 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.037334 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.043801 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.044612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6886 % Double Excitation Contribution : 2.3114 % ||T1||/||T2|| : 6.5011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.963158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.036367 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.043233 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.038479 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.050346 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.036571 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.034997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8137 % Double Excitation Contribution : 4.1863 % ||T1||/||T2|| : 4.7841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.934054 | | 3 1 | 2 2 | 17 | | 0.200735 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.064106 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054236 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.076091 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055786 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.052302 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.042620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040921 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3731131904 10.1529263783 2 0.5708631252 15.5339758302 3 0.6497957845 17.6818427506 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.800336043965714 @@ 3 2 -111.602586109217668 @@ 3 3 -111.523653449864895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4997 % Double Excitation Contribution (+/-): 0.1071 % / 0.3932 % ||T1||/||T2|| : 14.1019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.915670 | | 3 1 | 2 3 | 32 | | 0.340112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016921 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024925 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.018471 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3630 % Double Excitation Contribution (+/-): 0.1484 % / 0.4886 % ||T1||/||T2|| : 12.4897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.365581 | | 3 1 | 2 3 | 32 | | 0.903067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.017198 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.018011 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023704 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6927 % Double Excitation Contribution (+/-): 0.3940 % / 0.9133 % ||T1||/||T2|| : 8.6886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.903977 | | 3 1 | 2 2 | 17 | | 0.341513 | | 3 1 | 3 2 | 18 | | -0.198813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029678 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.025328 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.026163 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.023154 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024800 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.025789 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.024568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022868 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7644293272 20.8011801249 2 0.7682087152 20.9040225041 3 0.9231059408 25.1189904203 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.409019907143531 @@ 4 2 -111.405240519134736 @@ 4 3 -111.250343293634245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2144 % Double Excitation Contribution : 2.7856 % ||T1||/||T2|| : 5.9075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.645894 | | 2 3 | 2 1 | 35 | | 0.218376 | | 3 2 | 1 1 | 19 | | -0.645894 | | 3 2 | 2 1 | 20 | | -0.218376 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.033914 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.033914 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.033914 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.033914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.033380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8605 % Double Excitation Contribution : 3.1395 % ||T1||/||T2|| : 5.5545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.653183 | | 2 3 | 2 1 | 35 | | 0.200737 | | 3 2 | 1 1 | 19 | | 0.653183 | | 3 2 | 2 1 | 20 | | 0.200737 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.039904 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.036387 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.039904 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.036387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196835 Printed all double excitations greater than 0.035437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8171 % Double Excitation Contribution : 3.1829 % ||T1||/||T2|| : 5.5153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.302267 | | 3 2 | 2 1 | 20 | | 0.302267 | | 4 1 | 1 3 | 13 | | 0.871919 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.070230 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.048510 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | 0.037200 | | 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | 0.044862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035681 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7383183135 20.0906632986 2 0.7641610873 20.7938809459 3 0.8960635160 24.3831286096 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.435130920859052 @@ 4 2 -111.409288147043284 @@ 4 3 -111.277385718413313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1947 % Double Excitation Contribution (+/-): 0.2284 % / 0.5769 % ||T1||/||T2|| : 11.0983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.626842 | | 2 3 | 2 1 | 35 | | 0.248693 | | 3 2 | 1 1 | 19 | | 0.626842 | | 3 2 | 2 1 | 20 | | 0.248693 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004877 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.003709 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004877 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.004483 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.003819 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.004483 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.003709 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.003819 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004479 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.003648 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.003702 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.004676 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005223 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005681 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.006356 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005223 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.006356 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005681 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.003648 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004479 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.003702 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.004676 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.008416 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.008506 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010491 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.012179 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.015146 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013890 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | -0.004183 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | 0.004067 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013421 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011804 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.004057 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004886 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.015146 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013890 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | 0.003886 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.004133 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | -0.004183 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | 0.004067 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004100 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.004759 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.004529 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013421 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | -0.003886 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.011569 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011804 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.004319 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.004466 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004517 | | 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | 0.003687 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005744 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005421 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.010285 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.014204 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.004883 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.006546 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.006251 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.005824 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.005958 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.005859 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004398 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004100 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.004759 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004529 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.004319 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.004466 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005744 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005421 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.010285 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.014204 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.004883 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.006546 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.006251 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.005824 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.005958 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.005859 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.004398 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.007111 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.004057 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004886 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | 0.003670 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.004133 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.008416 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.008506 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010491 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.012179 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004517 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.011569 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.007111 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | 0.003687 | | 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | -0.003670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.003590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9781 % Double Excitation Contribution (+/-): 0.2714 % / 0.7505 % ||T1||/||T2|| : 9.8417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.651589 | | 2 3 | 2 1 | 35 | | 0.220401 | | 3 2 | 1 1 | 19 | | -0.651589 | | 3 2 | 2 1 | 20 | | -0.220401 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006231 | | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.005872 | | 3 2 1 1 | 1 1 3 1 | 31 1 | (-) 31 | -0.005374 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | 0.004231 | | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.007604 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1187 | 0.005361 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005872 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1264 | 0.005361 | | 3 2 1 1 | 1 1 1 3 | 1 31 | (+) 2341 | -0.007430 | | 3 2 1 1 | 1 1 1 3 | 1 31 | (-) 2341 | -0.005374 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.017188 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010052 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.006478 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.010052 | | 3 2 1 1 | 2 2 3 3 | 32 32 | (-) 2450 | -0.004263 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004231 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.006478 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.004780 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.004422 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.004972 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | 0.004780 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.004972 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.004780 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.004972 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.004422 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004780 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.004972 | | 4 1 2 2 | 4 10 1 1 | 49 55 | (-) 4261 | -0.005906 | | 4 1 2 2 | 4 14 1 1 | 49 59 | (+) 4573 | 0.004100 | | 1 1 3 2 | 22 1 1 1 | 73 46 | (-) 3583 | 0.005906 | | 1 1 3 2 | 23 1 1 1 | 74 46 | (+) 3584 | -0.004100 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.009148 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.009278 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.011337 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.013158 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.018868 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.015298 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | -0.004478 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | 0.004351 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.015323 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012386 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.005641 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.018868 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015298 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.004288 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.005136 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | 0.004478 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | -0.004351 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | 0.004529 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.005074 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | -0.004798 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.015323 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.013132 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.012386 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (+) 8360 | -0.004085 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | 0.004820 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.006126 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005797 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.010815 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.015641 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.005136 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.006525 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.006503 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.006207 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.006463 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.006431 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.004660 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004529 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.005074 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.004798 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.005136 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | -0.006126 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.005797 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.010815 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.015641 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005136 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.006525 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.006503 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.006207 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.006463 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.006431 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | -0.004660 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | -0.008188 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.005641 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.004288 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009148 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009278 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.011337 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.013158 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (+) 10025 | 0.004085 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004820 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.013132 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.008188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.004043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4496 % Double Excitation Contribution (+/-): 0.1105 % / 0.4399 % ||T1||/||T2|| : 13.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.970514 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.019022 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014838 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.1734492343846483 Iter. 1: Coupled cluster CCSD energy : -112.1795177894681501 Iter. 2: Coupled cluster CCSD energy : -112.1839152283817498 Iter. 3: Coupled cluster CCSD energy : -112.1838186748225468 Iter. 4: Coupled cluster CCSD energy : -112.1838094581619316 Iter. 5: Coupled cluster CCSD energy : -112.1838147349391619 Iter. 6: Coupled cluster CCSD energy : -112.1838136184855728 Iter. 7: Coupled cluster CCSD energy : -112.1838136897522844 Iter. 8: Coupled cluster CCSD energy : -112.1838136794902283 Iter. 9: Coupled cluster CCSD energy : -112.1838136685637863 Iter. 10: Coupled cluster CCSD energy : -112.1838136647029387 CCSD energy converged to within 0.10D-07 is -112.183813664703 Final 2-norm of the CC vector function: 1.56434608D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8652180288 Total RSTAR energy: -112.1734492344 Total CCSD energy: -112.1838136647 +--------------------------------------------+ ! 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: 13665 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 0.4826003978 13.1322248443 2 0.5697540786 15.5037971391 3 0.7191681290 19.5695602705 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.701213266907899 @@ 1 2 -111.614059586060350 @@ 1 3 -111.464645535676681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6958 % Double Excitation Contribution : 4.3042 % ||T1||/||T2|| : 4.7152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068071 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.088452 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.045865 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.068236 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.068236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5865 % Double Excitation Contribution : 3.4135 % ||T1||/||T2|| : 5.3193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.966905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.046033 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.114910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196557 Printed all double excitations greater than 0.036951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6310 % Double Excitation Contribution : 4.3690 % ||T1||/||T2|| : 4.6785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.947801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.057838 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.057265 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.054637 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.054172 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.054637 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.054172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041804 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.4544323190 12.3657324307 2 0.5029012775 13.6846398811 3 0.6817612222 18.5516665572 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.729381345668770 @@ 1 2 -111.680912387225746 @@ 1 3 -111.502052442486260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0483 % Double Excitation Contribution (+/-): 0.1711 % / 0.7806 % ||T1||/||T2|| : 10.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.938476 | | 1 1 | 2 3 | 56 | | -0.297399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034393 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.021521 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031820 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.0948 % / 0.6051 % ||T1||/||T2|| : 11.9108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.301560 | | 1 1 | 2 3 | 56 | | 0.940711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040627 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.019452 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.017178 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.018889 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.018889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8032 % Double Excitation Contribution (+/-): 0.3704 % / 0.8264 % ||T1||/||T2|| : 9.0859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.894396 | | 2 2 | 1 1 | 82 | | -0.243175 | | 3 3 | 1 1 | 97 | | -0.243175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.022013 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.024363 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.025381 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.024363 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.025381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021880 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.4422195660 12.0334065143 2 0.6175907947 16.8055003995 3 0.6831634150 18.5898221642 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.741594098750085 @@ 2 2 -111.566222869987357 @@ 2 3 -111.500650249685293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1859 % Double Excitation Contribution : 4.8141 % ||T1||/||T2|| : 4.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.964274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078982 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.110828 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.049005 | | 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.044409 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.052351 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.050021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195127 Printed all double excitations greater than 0.043882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5168 % Double Excitation Contribution : 3.4832 % ||T1||/||T2|| : 5.2639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.957786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.059496 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.065926 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.046683 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.042666 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.047530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.037327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3061 % Double Excitation Contribution : 4.6939 % ||T1||/||T2|| : 4.5060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.925092 | | 2 1 | 2 2 | 17 | | 0.219272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075267 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054709 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.048224 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.057989 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.050446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195250 Printed all double excitations greater than 0.043331 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.3723497420 10.1321518903 2 0.5679204257 15.4539009039 3 0.6521245614 17.7452119921 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.811463922694728 @@ 2 2 -111.615893239019783 @@ 2 3 -111.531689103335310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2727 % Double Excitation Contribution (+/-): 0.1023 % / 0.6250 % ||T1||/||T2|| : 11.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.916267 | | 2 1 | 2 3 | 32 | | 0.335566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022819 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.034170 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018323 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.022835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.1494 % / 0.8319 % ||T1||/||T2|| : 10.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.359786 | | 2 1 | 2 3 | 32 | | 0.903687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.020739 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.024673 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.032534 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.032195 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.021442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6385 % Double Excitation Contribution (+/-): 0.3224 % / 1.0392 % ||T1||/||T2|| : 8.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.893481 | | 2 1 | 2 2 | 17 | | 0.359378 | | 2 1 | 3 2 | 18 | | -0.209531 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.024253 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027868 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023337 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.4422195660 12.0334065143 2 0.6175907947 16.8055003995 3 0.6831634150 18.5898221642 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.741594098750085 @@ 3 2 -111.566222869987342 @@ 3 3 -111.500650249685293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1859 % Double Excitation Contribution : 4.8141 % ||T1||/||T2|| : 4.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.964274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078982 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.110828 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.049005 | | 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.044409 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.050021 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.052351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195127 Printed all double excitations greater than 0.043882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5168 % Double Excitation Contribution : 3.4832 % ||T1||/||T2|| : 5.2639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.957786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.059496 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.046683 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.065926 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.042666 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.047530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.037327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3061 % Double Excitation Contribution : 4.6939 % ||T1||/||T2|| : 4.5060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.925092 | | 3 1 | 2 2 | 17 | | 0.219272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.057989 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.050446 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075267 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054709 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.048224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195250 Printed all double excitations greater than 0.043331 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.3723497420 10.1321518903 2 0.5679204257 15.4539009039 3 0.6521245614 17.7452119921 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.811463922694728 @@ 3 2 -111.615893239019769 @@ 3 3 -111.531689103335310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2727 % Double Excitation Contribution (+/-): 0.1023 % / 0.6250 % ||T1||/||T2|| : 11.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.916267 | | 3 1 | 2 3 | 32 | | 0.335566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022819 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.034170 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.022835 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.1494 % / 0.8319 % ||T1||/||T2|| : 10.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.359786 | | 3 1 | 2 3 | 32 | | 0.903687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.020739 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.024673 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.032534 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.032195 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.021442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6385 % Double Excitation Contribution (+/-): 0.3224 % / 1.0392 % ||T1||/||T2|| : 8.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.893481 | | 3 1 | 2 2 | 17 | | 0.359378 | | 3 1 | 3 2 | 18 | | -0.209531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027868 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024226 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.024253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023337 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.7601227057 20.6839909917 2 0.7611952331 20.7131759474 3 0.9046947530 24.6179965154 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.423690958994570 @@ 4 2 -111.422618431575984 @@ 4 3 -111.279118911747219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8419 % Double Excitation Contribution : 6.1581 % ||T1||/||T2|| : 3.9037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.636537 | | 2 3 | 2 1 | 35 | | 0.211153 | | 3 2 | 1 1 | 19 | | 0.636537 | | 3 2 | 2 1 | 20 | | 0.211153 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.105599 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.070753 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.070753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193744 Printed all double excitations greater than 0.049631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3961 % Double Excitation Contribution : 3.6039 % ||T1||/||T2|| : 5.1719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.640404 | | 2 3 | 2 1 | 35 | | 0.222369 | | 3 2 | 1 1 | 19 | | -0.640404 | | 3 2 | 2 1 | 20 | | -0.222369 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | 17 | -0.010880 | | 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.008243 | | 3 2 1 1 | 2 1 3 1 | 32 1 | 32 | 0.007979 | | 3 2 1 1 | 3 1 3 1 | 33 1 | 33 | -0.010162 | | 3 2 1 1 | 4 1 2 2 | 19 16 | 1189 | -0.007724 | | 3 2 1 1 | 1 2 1 2 | 1 17 | 1249 | 0.010880 | | 3 2 1 1 | 1 4 2 2 | 16 19 | 1420 | 0.007724 | | 3 2 1 1 | 1 5 1 2 | 1 20 | 1483 | 0.008243 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.030318 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.020156 | | 3 2 1 1 | 1 2 1 3 | 1 32 | 2419 | -0.007979 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.030318 | | 3 2 1 1 | 1 3 1 3 | 1 33 | 2497 | 0.010162 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.020156 | | 4 2 2 1 | 4 1 1 1 | 49 1 | 49 | 0.011607 | | 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.012514 | | 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | 0.021737 | | 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | 0.013381 | | 4 2 2 1 | 4 3 1 3 | 49 33 | 2545 | -0.011356 | | 1 2 3 1 | 2 1 1 1 | 53 1 | 53 | -0.012867 | | 1 2 3 1 | 22 1 1 1 | 73 1 | 73 | -0.011607 | | 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | -0.012867 | | 1 2 3 1 | 1 1 1 3 | 52 31 | 2392 | -0.008801 | | 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.021737 | | 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | -0.013381 | | 1 2 3 1 | 22 3 1 3 | 73 33 | 2569 | 0.011356 | | 3 1 1 2 | 1 1 1 1 | 1 46 | 3511 | 0.011607 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.021737 | | 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | 0.013381 | | 3 1 1 2 | 3 1 3 1 | 33 46 | 3543 | -0.011356 | | 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | 0.012867 | | 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.012514 | | 3 1 1 2 | 1 10 1 1 | 1 55 | 4213 | 0.011607 | | 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | 0.021737 | | 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | 0.013381 | | 3 1 1 2 | 3 10 3 1 | 33 55 | 4245 | -0.011356 | | 3 1 1 2 | 1 13 3 1 | 31 58 | 4477 | 0.008801 | | 3 1 1 2 | 1 14 1 1 | 1 59 | 4525 | -0.012867 | | 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.016652 | | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.023564 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.032400 | | 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | 0.029947 | | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.009720 | | 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | 0.007797 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.032400 | | 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | -0.025411 | | 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.008807 | | 4 1 1 1 | 5 25 1 3 | 5 79 | 9833 | -0.008673 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.032400 | | 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | -0.029947 | | 4 1 1 1 | 6 27 3 3 | 18 81 | 9942 | -0.008070 | | 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.016232 | | 3 1 2 1 | 5 3 1 2 | 23 30 | 7499 | 0.007797 | | 3 1 2 1 | 1 17 1 2 | 19 44 | 8167 | -0.007962 | | 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.009398 | | 3 1 2 1 | 3 17 1 2 | 21 44 | 8169 | 0.010851 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.032400 | | 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | 0.025411 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.009955 | | 3 1 2 1 | 15 19 1 2 | 33 46 | 8277 | 0.011490 | | 3 1 2 1 | 2 21 1 2 | 20 48 | 8360 | -0.007947 | | 3 1 2 1 | 2 23 1 3 | 20 77 | 9752 | 0.010479 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.036966 | | 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | 0.016232 | | 3 1 2 1 | 8 24 1 3 | 26 78 | 9806 | -0.015265 | | 3 1 2 1 | 9 24 1 3 | 27 78 | 9807 | -0.016022 | | 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | 0.014637 | | 3 1 2 1 | 13 24 1 3 | 31 78 | 9811 | -0.010524 | | 3 1 2 1 | 1 25 1 3 | 19 79 | 9847 | 0.007962 | | 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.009398 | | 3 1 2 1 | 3 25 1 3 | 21 79 | 9849 | -0.010851 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.009955 | | 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | -0.011490 | | 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.016232 | | 2 1 3 1 | 5 3 1 2 | 38 30 | 7514 | -0.007797 | | 2 1 3 1 | 2 15 1 2 | 35 42 | 8087 | -0.010479 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.036966 | | 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.016232 | | 2 1 3 1 | 8 16 1 2 | 41 43 | 8141 | 0.015265 | | 2 1 3 1 | 9 16 1 2 | 42 43 | 8142 | 0.016022 | | 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | -0.014637 | | 2 1 3 1 | 13 16 1 2 | 46 43 | 8146 | 0.010524 | | 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.008807 | | 2 1 3 1 | 2 17 1 2 | 35 44 | 8183 | 0.008673 | | 2 1 3 1 | 15 19 1 2 | 48 46 | 8292 | 0.008070 | | 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.016652 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.023564 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.009720 | | 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | 0.007797 | | 4 2 1 2 | 5 2 1 1 | 5 83 | 10025 | 0.007947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.007594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6706 % Double Excitation Contribution : 12.3294 % ||T1||/||T2|| : 2.6666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.197833 | | 3 2 | 2 1 | 20 | | 0.197833 | | 4 1 | 1 3 | 13 | | 0.873610 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.195702 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.121343 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.072004 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.121343 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.090975 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.072004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.187265 Printed all double excitations greater than 0.070227 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.7350521764 20.0017871870 2 0.7549972596 20.5445205097 3 0.8901062996 24.2210245074 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.448761488281249 @@ 4 2 -111.428816405057830 @@ 4 3 -111.293707365054772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0424 % Double Excitation Contribution (+/-): 0.2083 % / 0.7493 % ||T1||/||T2|| : 10.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.624243 | | 2 3 | 2 1 | 35 | | 0.252640 | | 3 2 | 1 1 | 19 | | 0.624243 | | 3 2 | 2 1 | 20 | | 0.252640 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005160 | | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003970 | | 3 2 1 1 | 2 1 3 1 | 32 1 | (-) 32 | 0.004038 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.005018 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005160 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1483 | 0.003970 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.011644 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.008189 | | 3 2 1 1 | 1 2 1 3 | 1 32 | (-) 2419 | -0.004038 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.011644 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.005018 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.008189 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004010 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.003978 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.004130 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005452 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.004515 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.004070 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004571 | | 4 2 2 1 | 4 3 1 3 | 49 33 | (-) 2545 | 0.004369 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005347 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005711 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006248 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.009280 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.005659 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004621 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005711 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.009280 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.005659 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004621 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006248 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.004130 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.004070 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.003978 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004010 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005452 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004571 | | 3 1 1 2 | 3 10 3 1 | 33 55 | (-) 4245 | 0.004369 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.004515 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005347 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.007314 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.007930 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008621 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.011196 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.015144 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015099 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004301 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005282 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004132 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.003954 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.011898 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011263 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004272 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.015144 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015099 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.003973 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004004 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.004907 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004661 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.003973 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005288 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.011898 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009316 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011263 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005281 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005559 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004124 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004238 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.003935 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004739 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005081 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004043 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011448 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.017271 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.003948 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.007983 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.007457 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.007480 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.006708 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.007501 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.006925 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005074 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004661 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.003973 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005288 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005281 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005559 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004739 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005081 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004043 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011448 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.017271 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.003948 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.007983 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.007457 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.007480 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.006708 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.007501 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.006925 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.005074 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.005910 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004272 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.003973 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004004 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.004907 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.007314 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.007930 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008621 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.011196 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004301 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005282 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004132 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.003954 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004124 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004238 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.003935 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009316 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.005910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.003914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1350 % Double Excitation Contribution (+/-): 0.2422 % / 1.6227 % ||T1||/||T2|| : 7.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.643272 | | 2 3 | 2 1 | 35 | | 0.230827 | | 3 2 | 1 1 | 19 | | -0.643272 | | 3 2 | 2 1 | 20 | | -0.230827 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.056088 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.036998 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.036998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198126 Printed all double excitations greater than 0.027313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9495 % Double Excitation Contribution (+/-): 0.1162 % / 0.9344 % ||T1||/||T2|| : 9.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.966334 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.020714 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.020714 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.020995 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.020995 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.028723 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.034901 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | -0.021225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020499 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.1838136647029387 Iter. 1: Coupled cluster CC3 energy : -112.1926490988244609 Iter. 2: Coupled cluster CC3 energy : -112.1927555729265862 Iter. 3: Coupled cluster CC3 energy : -112.1929317212462962 Iter. 4: Coupled cluster CC3 energy : -112.1929489453136455 Iter. 5: Coupled cluster CC3 energy : -112.1929448834562919 Iter. 6: Coupled cluster CC3 energy : -112.1929453844128375 Iter. 7: Coupled cluster CC3 energy : -112.1929453515656405 Iter. 8: Coupled cluster CC3 energy : -112.1929453436480770 CC3 energy converged to within 0.10D-07 is -112.192945343648 Final 2-norm of the CC vector function: 6.89542894D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.8652180288 Total RSTAR energy: -112.1838136647 Total CC3 energy: -112.1929453436 +--------------------------------------------+ ! 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: 13665 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= 0.719168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4806372505 13.0788048887 2 0.5678903225 15.4530817552 3 0.7182614659 19.5448887115 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.712308093159507 @@ 1 2 -111.625055021127409 @@ 1 3 -111.474683877759773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7964 % Double Excitation Contribution : 5.2036 % ||T1||/||T2|| : 4.2682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079060 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096040 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.049845 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.076911 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.076911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194727 Printed all double excitations greater than 0.045623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1440 % Double Excitation Contribution : 3.8560 % ||T1||/||T2|| : 4.9934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.965565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048619 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120791 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.039790 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.039790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3026 % Double Excitation Contribution : 5.6974 % ||T1||/||T2|| : 4.0684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.939608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070245 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.062688 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.053724 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067644 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.061325 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.067644 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.061325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 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= 0.718261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480637 13.078811 2 0.567890 15.453085 3 0.718260 19.544840 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.474685668780296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7964 % Double Excitation Contribution : 5.2036 % ||T1||/||T2|| : 4.2682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.079060 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096040 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.049845 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.076911 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.076911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194727 Printed all double excitations greater than 0.045623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1440 % Double Excitation Contribution : 3.8560 % ||T1||/||T2|| : 4.9934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.965565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048620 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120791 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.039790 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.039790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3026 % Double Excitation Contribution : 5.6974 % ||T1||/||T2|| : 4.0684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.939608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070245 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.062688 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.053724 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067644 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.061325 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.067644 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.061325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 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= 0.567890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480774 13.082531 2 0.567980 15.455524 Converged root to diff. -0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.624965260179110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8436 % Double Excitation Contribution : 5.1564 % ||T1||/||T2|| : 4.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078367 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.095580 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.049655 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.076503 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.076503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194775 Printed all double excitations greater than 0.045416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1652 % Double Excitation Contribution : 3.8348 % ||T1||/||T2|| : 5.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.965648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.048473 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.120471 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.039575 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.039575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196128 Printed all double excitations greater than 0.039165 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480850 13.084595 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.712095304603878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8680 % Double Excitation Contribution : 5.1320 % ||T1||/||T2|| : 4.2995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.078008 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.095340 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.049563 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.076285 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.076285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194800 Printed all double excitations greater than 0.045308 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.681761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4529682202 12.3258922760 2 0.5026254625 13.6771345726 3 0.6819734076 18.5574404153 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.739977123402483 @@ 1 2 -111.690319881190348 @@ 1 3 -111.510971936043475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8628 % Double Excitation Contribution (+/-): 0.2057 % / 0.9315 % ||T1||/||T2|| : 9.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.937861 | | 1 1 | 2 3 | 56 | | -0.296255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037713 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.022661 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.035637 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.035637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1829 % Double Excitation Contribution (+/-): 0.1134 % / 0.7037 % ||T1||/||T2|| : 11.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.288465 | | 1 1 | 2 3 | 56 | | 0.944221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.044477 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.020193 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.020989 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.020989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4460 % Double Excitation Contribution (+/-): 0.5024 % / 1.0515 % ||T1||/||T2|| : 7.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.888745 | | 2 2 | 1 1 | 82 | | -0.248403 | | 3 3 | 1 1 | 97 | | -0.248403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.025055 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.027007 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.029628 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.028449 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.027007 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.029628 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.028449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024932 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= 0.681973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452968 12.325894 2 0.502626 13.677137 3 0.681974 18.557457 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.510971317699344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8628 % Double Excitation Contribution (+/-): 0.2057 % / 0.9315 % ||T1||/||T2|| : 9.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.937860 | | 1 1 | 2 3 | 56 | | -0.296256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037713 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.022661 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.035637 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.035637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1829 % Double Excitation Contribution (+/-): 0.1134 % / 0.7037 % ||T1||/||T2|| : 11.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.288466 | | 1 1 | 2 3 | 56 | | 0.944221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.044477 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.020193 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.020989 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.020989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4460 % Double Excitation Contribution (+/-): 0.5024 % / 1.0515 % ||T1||/||T2|| : 7.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.888745 | | 2 2 | 1 1 | 82 | | -0.248403 | | 3 3 | 1 1 | 97 | | -0.248403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.025055 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.027007 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.029628 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.028449 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.027007 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.029628 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.028449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024932 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= 0.502626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453102 12.329529 2 0.502665 13.678224 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.690279863438690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8725 % Double Excitation Contribution (+/-): 0.2040 % / 0.9235 % ||T1||/||T2|| : 9.3645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.937886 | | 1 1 | 2 3 | 56 | | -0.296345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037477 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.022602 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.035444 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.035444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1892 % Double Excitation Contribution (+/-): 0.1123 % / 0.6984 % ||T1||/||T2|| : 11.0608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.289234 | | 1 1 | 2 3 | 56 | | 0.944023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.044221 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.020157 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.020886 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.020886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018008 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453137 12.330491 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.739808115779596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8747 % Double Excitation Contribution (+/-): 0.2036 % / 0.9217 % ||T1||/||T2|| : 9.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.937905 | | 1 1 | 2 3 | 56 | | -0.296319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037427 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.022592 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.035403 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.035403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021216 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.683163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4406476897 11.9906335854 2 0.6161809538 16.7671366774 3 0.6821771481 18.5629844749 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.752297653955836 @@ 2 2 -111.576764389822472 @@ 2 3 -111.510768195597194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3853 % Double Excitation Contribution : 5.6147 % ||T1||/||T2|| : 4.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090016 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118538 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051785 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.058642 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.056418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194304 Printed all double excitations greater than 0.047391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8571 % Double Excitation Contribution : 4.1429 % ||T1||/||T2|| : 4.8102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.955098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.044029 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067259 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.073007 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.052202 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048026 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9441 % Double Excitation Contribution : 6.0559 % ||T1||/||T2|| : 3.9386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.918171 | | 2 1 | 2 2 | 17 | | 0.219041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.090344 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.061694 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.058757 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071344 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.057327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193849 Printed all double excitations greater than 0.049218 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= 0.682177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440648 11.990651 2 0.616182 16.767160 3 0.682176 18.562957 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 -111.510769216373973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3853 % Double Excitation Contribution : 5.6147 % ||T1||/||T2|| : 4.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090016 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118538 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051785 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.058642 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.056418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194304 Printed all double excitations greater than 0.047391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8571 % Double Excitation Contribution : 4.1429 % ||T1||/||T2|| : 4.8102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.955097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.044028 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067259 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.073007 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.052202 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.048026 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9441 % Double Excitation Contribution : 6.0559 % ||T1||/||T2|| : 3.9386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.918171 | | 2 1 | 2 2 | 17 | | 0.219041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.090344 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.061694 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.058757 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071344 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.057327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193849 Printed all double excitations greater than 0.049218 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= 0.616182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440702 11.992114 2 0.616252 16.769067 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.576693452445014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4027 % Double Excitation Contribution : 5.5973 % ||T1||/||T2|| : 4.1068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089730 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118351 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051734 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.058515 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.056287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194322 Printed all double excitations greater than 0.047317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8702 % Double Excitation Contribution : 4.1298 % ||T1||/||T2|| : 4.8181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.955161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043813 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067081 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.072897 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.052110 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.047893 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195827 Printed all double excitations greater than 0.040644 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440838 11.995819 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440838 11.995816 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 -111.752107185616850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4452 % Double Excitation Contribution : 5.5548 % ||T1||/||T2|| : 4.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089034 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.117914 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051608 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.058211 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.055972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194366 Printed all double excitations greater than 0.047137 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.652125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3717938296 10.1170247441 2 0.5669228859 15.4267564660 3 0.6516037053 17.7310387773 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.821151514051238 @@ 2 2 -111.626022457733356 @@ 2 3 -111.541341638356826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.1173 % / 0.7211 % ||T1||/||T2|| : 10.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.916214 | | 2 1 | 2 3 | 32 | | 0.334268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025804 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036430 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020279 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8439 % Double Excitation Contribution (+/-): 0.1768 % / 0.9792 % ||T1||/||T2|| : 9.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.358788 | | 2 1 | 2 3 | 32 | | 0.903239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.023121 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.027863 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036802 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034398 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.022876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2517 % Double Excitation Contribution (+/-): 0.4231 % / 1.3252 % ||T1||/||T2|| : 7.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.891760 | | 2 1 | 2 2 | 17 | | 0.357121 | | 2 1 | 3 2 | 18 | | -0.211302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027143 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.029612 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034157 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026445 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= 0.651604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371794 10.117027 2 0.566923 15.426757 3 0.651602 17.731001 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.541343023976978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.1173 % / 0.7211 % ||T1||/||T2|| : 10.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.916214 | | 2 1 | 2 3 | 32 | | 0.334267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025804 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036430 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020279 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8439 % Double Excitation Contribution (+/-): 0.1768 % / 0.9792 % ||T1||/||T2|| : 9.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.358786 | | 2 1 | 2 3 | 32 | | 0.903240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.023121 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.027863 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036802 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034398 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.022876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2517 % Double Excitation Contribution (+/-): 0.4231 % / 1.3252 % ||T1||/||T2|| : 7.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.891760 | | 2 1 | 2 2 | 17 | | 0.357121 | | 2 1 | 3 2 | 18 | | -0.211302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027143 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.029612 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034157 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026445 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= 0.566923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371850 10.118555 2 0.566989 15.428546 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.625956693663952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1638 % Double Excitation Contribution (+/-): 0.1170 % / 0.7192 % ||T1||/||T2|| : 10.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.916240 | | 2 1 | 2 3 | 32 | | 0.334249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025730 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036371 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020235 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8477 % Double Excitation Contribution (+/-): 0.1762 % / 0.9761 % ||T1||/||T2|| : 9.2620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.358676 | | 2 1 | 2 3 | 32 | | 0.903304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.023079 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.027792 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036714 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034350 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.022854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021469 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371973 10.121908 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371973 10.121907 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.820972083442754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1696 % Double Excitation Contribution (+/-): 0.1164 % / 0.7140 % ||T1||/||T2|| : 10.9281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.916301 | | 2 1 | 2 3 | 32 | | 0.334200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025525 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036218 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020134 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.025314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018225 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.683163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4406476897 11.9906335854 2 0.6161809538 16.7671366774 3 0.6821771481 18.5629844749 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.752297653955836 @@ 3 2 -111.576764389822458 @@ 3 3 -111.510768195597194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3853 % Double Excitation Contribution : 5.6147 % ||T1||/||T2|| : 4.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090016 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118538 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051785 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.056418 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.058642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194304 Printed all double excitations greater than 0.047391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8571 % Double Excitation Contribution : 4.1429 % ||T1||/||T2|| : 4.8102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.955098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.044029 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067259 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.052202 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.073007 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048026 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9441 % Double Excitation Contribution : 6.0559 % ||T1||/||T2|| : 3.9386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.918171 | | 3 1 | 2 2 | 17 | | 0.219041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071344 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.057327 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.090344 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.061694 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.058757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193849 Printed all double excitations greater than 0.049218 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= 0.682177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440648 11.990651 2 0.616182 16.767160 3 0.682176 18.562957 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 -111.510769216373973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3853 % Double Excitation Contribution : 5.6147 % ||T1||/||T2|| : 4.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.090016 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118538 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051785 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.056418 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.058642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194304 Printed all double excitations greater than 0.047391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8571 % Double Excitation Contribution : 4.1429 % ||T1||/||T2|| : 4.8102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.955097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.044028 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067259 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.052202 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.073007 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.048026 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9441 % Double Excitation Contribution : 6.0559 % ||T1||/||T2|| : 3.9386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.918171 | | 3 1 | 2 2 | 17 | | 0.219041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071344 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.057327 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.090344 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.061694 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.058757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.193849 Printed all double excitations greater than 0.049218 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= 0.616182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440702 11.992114 2 0.616252 16.769067 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.576693452444999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4027 % Double Excitation Contribution : 5.5973 % ||T1||/||T2|| : 4.1068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089730 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118351 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051734 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.056287 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.058515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194322 Printed all double excitations greater than 0.047317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8702 % Double Excitation Contribution : 4.1298 % ||T1||/||T2|| : 4.8181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.955161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043813 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.067081 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.052110 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.072897 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.047893 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195827 Printed all double excitations greater than 0.040644 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440838 11.995819 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440838 11.995816 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 -111.752107185616836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4452 % Double Excitation Contribution : 5.5548 % ||T1||/||T2|| : 4.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089034 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.117914 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.051608 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.055972 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.058211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194366 Printed all double excitations greater than 0.047137 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.652125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3717938296 10.1170247441 2 0.5669228859 15.4267564660 3 0.6516037053 17.7310387773 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.821151514051223 @@ 3 2 -111.626022457733328 @@ 3 3 -111.541341638356826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.1173 % / 0.7211 % ||T1||/||T2|| : 10.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.916214 | | 3 1 | 2 3 | 32 | | 0.334268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025804 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036430 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025497 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8439 % Double Excitation Contribution (+/-): 0.1768 % / 0.9792 % ||T1||/||T2|| : 9.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.358788 | | 3 1 | 2 3 | 32 | | 0.903239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.023121 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.027863 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036802 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034398 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.022876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2517 % Double Excitation Contribution (+/-): 0.4231 % / 1.3252 % ||T1||/||T2|| : 7.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.891760 | | 3 1 | 2 2 | 17 | | 0.357121 | | 3 1 | 3 2 | 18 | | -0.211302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034157 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027530 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027143 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.029612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026445 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= 0.651604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371794 10.117027 2 0.566923 15.426757 3 0.651602 17.731001 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.541343023976978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.1173 % / 0.7211 % ||T1||/||T2|| : 10.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.916214 | | 3 1 | 2 3 | 32 | | 0.334267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025804 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036430 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025497 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8439 % Double Excitation Contribution (+/-): 0.1768 % / 0.9792 % ||T1||/||T2|| : 9.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.358786 | | 3 1 | 2 3 | 32 | | 0.903240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.023121 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.027863 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036802 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034398 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.022876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2517 % Double Excitation Contribution (+/-): 0.4231 % / 1.3252 % ||T1||/||T2|| : 7.4965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.891760 | | 3 1 | 2 2 | 17 | | 0.357121 | | 3 1 | 3 2 | 18 | | -0.211302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034157 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027530 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027143 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.029612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026445 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= 0.566923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371850 10.118555 2 0.566989 15.428546 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.625956693663923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1638 % Double Excitation Contribution (+/-): 0.1170 % / 0.7192 % ||T1||/||T2|| : 10.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.916240 | | 3 1 | 2 3 | 32 | | 0.334249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025730 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036371 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025446 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8477 % Double Excitation Contribution (+/-): 0.1762 % / 0.9761 % ||T1||/||T2|| : 9.2620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.358676 | | 3 1 | 2 3 | 32 | | 0.903304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.023079 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.027792 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036714 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034350 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.022854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021469 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371973 10.121908 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371973 10.121907 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.820972083442754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1696 % Double Excitation Contribution (+/-): 0.1164 % / 0.7140 % ||T1||/||T2|| : 10.9281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.916301 | | 3 1 | 2 3 | 32 | | 0.334200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025525 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036218 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.025314 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018225 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.904695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7558238675 20.5670136545 2 0.7591336379 20.6570770872 3 0.8917751687 24.2664367432 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.437121476114697 @@ 4 2 -111.433811705763148 @@ 4 3 -111.301170174991029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0370 % Double Excitation Contribution : 8.9630 % ||T1||/||T2|| : 3.1870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.626628 | | 2 3 | 2 1 | 35 | | 0.206531 | | 3 2 | 1 1 | 19 | | 0.626628 | | 3 2 | 2 1 | 20 | | 0.206531 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.149324 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.091209 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.091209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.190827 Printed all double excitations greater than 0.059876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5541 % Double Excitation Contribution : 4.4459 % ||T1||/||T2|| : 4.6360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.638549 | | 2 3 | 2 1 | 35 | | 0.218573 | | 3 2 | 1 1 | 19 | | -0.638549 | | 3 2 | 2 1 | 20 | | -0.218573 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.045361 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.045361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7713 % Double Excitation Contribution : 25.2287 % ||T1||/||T2|| : 1.7216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.817170 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.336627 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.184175 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.109738 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.184175 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.103675 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.109738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.172941 Printed all double excitations greater than 0.100456 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= 0.891775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.755847 20.567642 2 0.759141 20.657275 3 0.891850 24.268471 Converged root to diff. -0.000075 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.301095418018761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0532 % Double Excitation Contribution : 8.9468 % ||T1||/||T2|| : 3.1902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.626697 | | 2 3 | 2 1 | 35 | | 0.206531 | | 3 2 | 1 1 | 19 | | 0.626697 | | 3 2 | 2 1 | 20 | | 0.206531 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.149063 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.091103 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.091103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.190844 Printed all double excitations greater than 0.059822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5576 % Double Excitation Contribution : 4.4424 % ||T1||/||T2|| : 4.6379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.638569 | | 2 3 | 2 1 | 35 | | 0.218566 | | 3 2 | 1 1 | 19 | | -0.638569 | | 3 2 | 2 1 | 20 | | -0.218566 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.045333 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.045333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8461 % Double Excitation Contribution : 25.1539 % ||T1||/||T2|| : 1.7250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.817660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.335873 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.183922 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.109588 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.183922 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.103648 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.109588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.173027 Printed all double excitations greater than 0.100307 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= 0.759141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756068 20.573648 2 0.759209 20.659141 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.433735857479945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2139 % Double Excitation Contribution : 8.7861 % ||T1||/||T2|| : 3.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.627295 | | 2 3 | 2 1 | 35 | | 0.206736 | | 3 2 | 1 1 | 19 | | 0.627295 | | 3 2 | 2 1 | 20 | | 0.206736 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.146537 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.090042 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.090042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5964 % Double Excitation Contribution : 4.4036 % ||T1||/||T2|| : 4.6593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.638721 | | 2 3 | 2 1 | 35 | | 0.218581 | | 3 2 | 1 1 | 19 | | -0.638721 | | 3 2 | 2 1 | 20 | | -0.218581 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.044882 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.044882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.195547 Printed all double excitations greater than 0.041969 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.756068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756071 20.573738 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.436874355100386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2139 % Double Excitation Contribution : 8.7861 % ||T1||/||T2|| : 3.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.627295 | | 2 3 | 2 1 | 35 | | 0.206736 | | 3 2 | 1 1 | 19 | | 0.627295 | | 3 2 | 2 1 | 20 | | 0.206736 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.146537 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.090042 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.090042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059283 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.890106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7341153980 19.9762961494 2 0.7504227952 20.4200429998 3 0.8885846819 24.1796191836 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.458829945650564 @@ 4 2 -111.442522548460730 @@ 4 3 -111.304360661699434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8175 % Double Excitation Contribution (+/-): 0.2631 % / 0.9194 % ||T1||/||T2|| : 9.1413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.625301 | | 2 3 | 2 1 | 35 | | 0.249030 | | 3 2 | 1 1 | 19 | | 0.625301 | | 3 2 | 2 1 | 20 | | 0.249030 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005871 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.005249 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005871 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.013373 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.009496 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.013373 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.005249 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.009496 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004487 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004368 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005087 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005877 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005048 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.004388 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004924 | | 4 2 2 1 | 4 3 1 3 | 49 33 | (-) 2545 | 0.004649 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005563 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006238 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006557 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010375 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006173 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004986 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006238 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010375 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006173 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004986 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006557 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005087 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.004388 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004368 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004487 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005877 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004924 | | 3 1 1 2 | 3 10 3 1 | 33 55 | (-) 4245 | 0.004649 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005048 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005563 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009170 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009577 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010219 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.013013 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.018099 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016611 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004937 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.006013 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004481 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014440 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012568 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004679 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.018099 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016611 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004529 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004369 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.005246 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004871 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005402 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014440 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010526 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012568 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005911 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005910 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004625 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004718 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005177 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005409 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004810 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.014269 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.021148 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004450 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008895 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008179 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008283 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.007362 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008329 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007574 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005219 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004871 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005402 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005911 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005910 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005177 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005409 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004810 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.014269 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.021148 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004450 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008895 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008179 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008283 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.007362 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008329 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007574 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.005219 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006431 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004679 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.004529 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004369 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.005246 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009170 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009577 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010219 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.013013 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004937 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.006013 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004481 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004625 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004718 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010526 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.004350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2181 % Double Excitation Contribution (+/-): 0.3107 % / 2.4712 % ||T1||/||T2|| : 5.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.640751 | | 2 3 | 2 1 | 35 | | 0.228041 | | 3 2 | 1 1 | 19 | | -0.640751 | | 3 2 | 2 1 | 20 | | -0.228041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.081267 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.048591 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.048591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7036 % Double Excitation Contribution (+/-): 0.1407 % / 1.1557 % ||T1||/||T2|| : 8.7256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.959973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.027303 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.027303 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.023321 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.023321 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.031838 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.036598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 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= 0.888585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734114 19.976246 2 0.750422 20.420012 3 0.888585 24.179620 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 -111.304360629431969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8175 % Double Excitation Contribution (+/-): 0.2631 % / 0.9194 % ||T1||/||T2|| : 9.1413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.625301 | | 2 3 | 2 1 | 35 | | 0.249030 | | 3 2 | 1 1 | 19 | | 0.625301 | | 3 2 | 2 1 | 20 | | 0.249030 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005871 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.005249 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005871 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.013373 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.009496 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.013373 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.005249 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.009496 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004487 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004368 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005087 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005877 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005048 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.004388 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004924 | | 4 2 2 1 | 4 3 1 3 | 49 33 | (-) 2545 | 0.004649 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005563 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006238 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006557 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010375 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006173 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004986 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006238 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010375 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006173 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004986 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006557 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005087 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.004388 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004368 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004487 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005877 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004924 | | 3 1 1 2 | 3 10 3 1 | 33 55 | (-) 4245 | 0.004649 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005048 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005563 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009170 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009577 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010219 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.013013 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.018099 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016611 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004937 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.006013 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004481 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014440 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012568 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004679 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.018099 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016611 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004529 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004369 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.005246 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004871 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005402 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014440 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010526 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012568 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005911 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005910 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004625 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004718 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005177 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005409 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004810 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.014269 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.021148 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004450 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008895 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008179 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008283 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.007362 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008329 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007574 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005219 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004871 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005402 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005911 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005910 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005177 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005409 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004810 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.014269 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.021148 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004450 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008895 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008179 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008283 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.007362 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008329 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007574 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.005219 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006431 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004679 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.004529 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004369 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.005246 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009170 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009577 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010219 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.013013 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004937 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.006013 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004481 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004625 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004718 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010526 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.004350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2181 % Double Excitation Contribution (+/-): 0.3107 % / 2.4712 % ||T1||/||T2|| : 5.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.640751 | | 2 3 | 2 1 | 35 | | 0.228041 | | 3 2 | 1 1 | 19 | | -0.640751 | | 3 2 | 2 1 | 20 | | -0.228041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.081267 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.048591 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.048591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7036 % Double Excitation Contribution (+/-): 0.1407 % / 1.1557 % ||T1||/||T2|| : 8.7256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.959973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.027303 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.027303 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.023320 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.023320 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.031838 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.036598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 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= 0.750422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734143 19.977041 2 0.750677 20.426958 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= 0.750677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734143 19.977048 2 0.750677 20.426962 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.442268267172949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8277 % Double Excitation Contribution (+/-): 0.2605 % / 0.9118 % ||T1||/||T2|| : 9.1815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.625369 | | 2 3 | 2 1 | 35 | | 0.249009 | | 3 2 | 1 1 | 19 | | 0.625369 | | 3 2 | 2 1 | 20 | | 0.249009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005848 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.005243 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005848 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.013311 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.009448 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.013311 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.005243 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.009448 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004474 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004355 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005042 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005861 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005029 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.004372 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004912 | | 4 2 2 1 | 4 3 1 3 | 49 33 | (-) 2545 | 0.004641 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005559 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006224 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006551 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010334 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006157 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004979 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006224 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010334 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006157 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004979 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006551 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005042 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.004372 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004355 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004474 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005861 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004912 | | 3 1 1 2 | 3 10 3 1 | 33 55 | (-) 4245 | 0.004641 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005029 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005559 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009060 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009481 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010145 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.012933 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.017956 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016558 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004911 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005982 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004468 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014310 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012520 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004670 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.017956 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016558 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004503 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004354 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.005232 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004868 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005402 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014310 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010479 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012520 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005882 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005896 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004608 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004699 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005166 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005402 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004777 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.014113 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.020953 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004428 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008860 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008150 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008252 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.007339 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008301 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007557 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005220 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004868 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005402 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005882 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005896 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005166 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005402 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004777 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.014113 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.020953 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004428 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008860 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008150 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008252 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.007339 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008301 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007557 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.005220 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006416 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004670 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.004503 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004354 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.005232 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009060 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009481 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010145 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.012933 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004911 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005982 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004468 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004608 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004699 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010479 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.004331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2743 % Double Excitation Contribution (+/-): 0.3072 % / 2.4185 % ||T1||/||T2|| : 5.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.640937 | | 2 3 | 2 1 | 35 | | 0.228142 | | 3 2 | 1 1 | 19 | | -0.640937 | | 3 2 | 2 1 | 20 | | -0.228142 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.079692 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.047978 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.047978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033019 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734153 19.977317 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.458792435665828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8289 % Double Excitation Contribution (+/-): 0.2602 % / 0.9109 % ||T1||/||T2|| : 9.1865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.625371 | | 2 3 | 2 1 | 35 | | 0.249020 | | 3 2 | 1 1 | 19 | | 0.625371 | | 3 2 | 2 1 | 20 | | 0.249020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005844 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | -0.005242 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005844 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.013294 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.009439 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.013294 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.005242 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.009439 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | 0.004470 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1218 | 0.004354 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.005037 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005860 | | 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.005027 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.004371 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.004910 | | 4 2 2 1 | 4 3 1 3 | 49 33 | (-) 2545 | 0.004640 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.005557 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.006221 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.006549 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010330 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006155 | | 1 2 3 1 | 22 3 1 3 | 73 33 | (-) 2569 | 0.004977 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.006221 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010330 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006155 | | 3 1 1 2 | 3 1 3 1 | 33 46 | (-) 3543 | -0.004977 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.006549 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005037 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.004371 | | 3 1 1 2 | 1 9 2 1 | 16 54 | (-) 4150 | -0.004354 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.004470 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.005860 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.004910 | | 3 1 1 2 | 3 10 3 1 | 33 55 | (-) 4245 | 0.004640 | | 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.005027 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005557 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009052 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009474 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010138 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.012925 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.017943 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.016549 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.004907 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.005977 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.004467 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014298 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012514 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.004667 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.017943 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.016549 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.004501 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.004353 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | 0.005232 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004866 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.005401 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014298 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010472 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012514 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.005880 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.005895 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (+) 8359 | -0.004605 | | 3 1 2 1 | 1 21 1 2 | 19 48 | (-) 8359 | 0.004696 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.005162 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005398 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004772 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.014098 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.020932 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.004426 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.008855 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.008147 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008248 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.007337 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008298 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007553 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005218 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004866 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005401 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.005880 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.005895 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.005162 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005398 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004772 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.014098 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.020932 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.004426 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.008855 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.008147 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008248 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.007337 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008298 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007553 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | 0.005218 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.006413 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.004667 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.004501 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.004353 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | 0.005232 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009052 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009474 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010138 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.012925 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.004907 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.005977 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.004467 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (+) 10024 | -0.004605 | | 4 2 1 2 | 4 2 1 1 | 4 83 | (-) 10024 | 0.004696 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010472 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.006413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.004329 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.8652180288 Total MP2 energy: -112.1719815130 Total CC2 energy: -112.1734492344 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4848086 | 13.19231 | 106403.198 | 96.97 | | ^1A1 | 2 | 0.5750165 | 15.64699 | 126201.531 | 98.01 | | ^1A1 | 3 | 0.7138244 | 19.42415 | 156666.350 | 95.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4553323 | 12.39022 | 99933.878 | 99.30 | | ^3A1 | 2 | 0.5035080 | 13.70115 | 110507.225 | 99.52 | | ^3A1 | 3 | 0.6796067 | 18.49304 | 149156.418 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4465384 | 12.15093 | 98003.839 | 96.83 | | ^1B1 | 2 | 0.6196860 | 16.86251 | 136005.360 | 97.69 | | ^1B1 | 3 | 0.6793470 | 18.48597 | 149099.440 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3731132 | 10.15293 | 81888.879 | 99.50 | | ^3B1 | 2 | 0.5708631 | 15.53398 | 125289.973 | 99.36 | | ^3B1 | 3 | 0.6497958 | 17.68184 | 142613.689 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4465384 | 12.15093 | 98003.839 | 96.83 | | ^1B2 | 2 | 0.6196860 | 16.86251 | 136005.360 | 97.69 | | ^1B2 | 3 | 0.6793470 | 18.48597 | 149099.440 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3731132 | 10.15293 | 81888.879 | 99.50 | | ^3B2 | 2 | 0.5708631 | 15.53398 | 125289.973 | 99.36 | | ^3B2 | 3 | 0.6497958 | 17.68184 | 142613.689 | 98.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7644293 | 20.80118 | 167772.843 | 97.21 | | ^1A2 | 2 | 0.7682087 | 20.90402 | 168602.323 | 96.86 | | ^1A2 | 3 | 0.9231059 | 25.11899 | 202598.334 | 96.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7383183 | 20.09066 | 162042.138 | 99.19 | | ^3A2 | 2 | 0.7641611 | 20.79388 | 167713.971 | 98.98 | | ^3A2 | 3 | 0.8960635 | 24.38313 | 196663.208 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.6886405899 2 ^1A1 -111.5984327461 3 ^1A1 -111.4596248124 1 ^3A1 -111.7181169785 2 ^3A1 -111.6699412661 3 ^3A1 -111.4938425837 1 ^1B1 -111.7269108814 2 ^1B1 -111.5537632118 3 ^1B1 -111.4941021951 1 ^3B1 -111.8003360440 2 ^3B1 -111.6025861092 3 ^3B1 -111.5236534499 1 ^1B2 -111.7269108814 2 ^1B2 -111.5537632118 3 ^1B2 -111.4941021951 1 ^3B2 -111.8003360440 2 ^3B2 -111.6025861092 3 ^3B2 -111.5236534499 1 ^1A2 -111.4090199071 2 ^1A2 -111.4052405191 3 ^1A2 -111.2503432936 1 ^3A2 -111.4351309209 2 ^3A2 -111.4092881470 3 ^3A2 -111.2773857184 Total SCF energy: -111.8652180288 Total RSTAR energy: -112.1734492344 Total CCSD energy: -112.1838136647 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4826004 | 13.13222 | 105918.543 | 95.70 | | ^1A1 | 2 | 0.5697541 | 15.50380 | 125046.565 | 96.59 | | ^1A1 | 3 | 0.7191681 | 19.56956 | 157839.159 | 95.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4544323 | 12.36573 | 99736.365 | 99.05 | | ^3A1 | 2 | 0.5029013 | 13.68464 | 110374.071 | 99.30 | | ^3A1 | 3 | 0.6817612 | 18.55167 | 149629.292 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4422196 | 12.03341 | 97055.975 | 95.19 | | ^1B1 | 2 | 0.6175908 | 16.80550 | 135545.511 | 96.52 | | ^1B1 | 3 | 0.6831634 | 18.58982 | 149937.037 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3723497 | 10.13215 | 81721.322 | 99.27 | | ^3B1 | 2 | 0.5679204 | 15.45390 | 124644.125 | 99.02 | | ^3B1 | 3 | 0.6521246 | 17.74521 | 143124.796 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4422196 | 12.03341 | 97055.975 | 95.19 | | ^1B2 | 2 | 0.6175908 | 16.80550 | 135545.511 | 96.52 | | ^1B2 | 3 | 0.6831634 | 18.58982 | 149937.037 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3723497 | 10.13215 | 81721.322 | 99.27 | | ^3B2 | 2 | 0.5679204 | 15.45390 | 124644.125 | 99.02 | | ^3B2 | 3 | 0.6521246 | 17.74521 | 143124.796 | 98.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7601227 | 20.68399 | 166827.649 | 93.84 | | ^1A2 | 2 | 0.7611952 | 20.71318 | 167063.042 | 96.40 | | ^1A2 | 3 | 0.9046948 | 24.61800 | 198557.546 | 87.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7350522 | 20.00179 | 161325.304 | 99.04 | | ^3A2 | 2 | 0.7549973 | 20.54452 | 165702.744 | 98.14 | | ^3A2 | 3 | 0.8901063 | 24.22102 | 195355.750 | 98.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.7012132669 2 ^1A1 -111.6140595861 3 ^1A1 -111.4646455357 1 ^3A1 -111.7293813457 2 ^3A1 -111.6809123872 3 ^3A1 -111.5020524425 1 ^1B1 -111.7415940988 2 ^1B1 -111.5662228700 3 ^1B1 -111.5006502497 1 ^3B1 -111.8114639227 2 ^3B1 -111.6158932390 3 ^3B1 -111.5316891033 1 ^1B2 -111.7415940988 2 ^1B2 -111.5662228700 3 ^1B2 -111.5006502497 1 ^3B2 -111.8114639227 2 ^3B2 -111.6158932390 3 ^3B2 -111.5316891033 1 ^1A2 -111.4236909590 2 ^1A2 -111.4226184316 3 ^1A2 -111.2791189117 1 ^3A2 -111.4487614883 2 ^3A2 -111.4288164051 3 ^3A2 -111.2937073651 Total SCF energy: -111.8652180288 Total RSTAR energy: -112.1838136647 Total CC3 energy: -112.1929453436 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4808500 | 13.08460 | 105534.384 | 94.87 | | ^1A1 | 2 | 0.5679801 | 15.45552 | 124657.218 | 96.17 | | ^1A1 | 3 | 0.7182597 | 19.54484 | 157639.776 | 94.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4531372 | 12.33049 | 99452.125 | 98.87 | | ^3A1 | 2 | 0.5026655 | 13.67822 | 110322.320 | 99.19 | | ^3A1 | 3 | 0.6819740 | 18.55746 | 149675.997 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4408382 | 11.99582 | 96752.791 | 94.45 | | ^1B1 | 2 | 0.6162519 | 16.76907 | 135251.655 | 95.87 | | ^1B1 | 3 | 0.6821761 | 18.56296 | 149720.353 | 93.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3719733 | 10.12191 | 81638.693 | 99.17 | | ^3B1 | 2 | 0.5669886 | 15.42855 | 124439.624 | 98.85 | | ^3B1 | 3 | 0.6516023 | 17.73100 | 143010.178 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4408382 | 11.99582 | 96752.791 | 94.45 | | ^1B2 | 2 | 0.6162519 | 16.76907 | 135251.655 | 95.87 | | ^1B2 | 3 | 0.6821761 | 18.56296 | 149720.353 | 93.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3719733 | 10.12191 | 81638.693 | 99.17 | | ^3B2 | 2 | 0.5669886 | 15.42855 | 124439.624 | 98.85 | | ^3B2 | 3 | 0.6516023 | 17.73100 | 143010.178 | 98.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7560710 | 20.57374 | 165938.400 | 91.21 | | ^1A2 | 2 | 0.7592095 | 20.65914 | 166627.221 | 95.60 | | ^1A2 | 3 | 0.8918499 | 24.26847 | 195738.432 | 74.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7341529 | 19.97732 | 161127.937 | 98.83 | | ^3A2 | 2 | 0.7506771 | 20.42696 | 164754.573 | 97.27 | | ^3A2 | 3 | 0.8885847 | 24.17962 | 195021.801 | 98.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.7120953046 2 ^1A1 -111.6249652602 3 ^1A1 -111.4746856688 1 ^3A1 -111.7398081158 2 ^3A1 -111.6902798634 3 ^3A1 -111.5109713177 1 ^1B1 -111.7521071856 2 ^1B1 -111.5766934524 3 ^1B1 -111.5107692164 1 ^3B1 -111.8209720834 2 ^3B1 -111.6259566937 3 ^3B1 -111.5413430240 1 ^1B2 -111.7521071856 2 ^1B2 -111.5766934524 3 ^1B2 -111.5107692164 1 ^3B2 -111.8209720834 2 ^3B2 -111.6259566937 3 ^3B2 -111.5413430240 1 ^1A2 -111.4368743551 2 ^1A2 -111.4337358575 3 ^1A2 -111.3010954180 1 ^3A2 -111.4587924357 2 ^3A2 -111.4422682672 3 ^3A2 -111.3043606294 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8790.018 912.354 Date and time (Linux) : Wed Oct 9 15:26:48 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 26 minutes 31 seconds Total wall time used in DALTON: 15 minutes 13 seconds Date and time (Linux) : Wed Oct 9 15:26:48 2019 Host name : nazare064.cluster