************************************************************************ *************** 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 14:41:32 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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 0.68583884 Isotope 1 6 : 0.00000000 0.00000000 -0.91416116 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 -0.9141611611 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.915031 0.000000 1.000000 0.000000 IC 4.915031 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 102823.16 MHz ( 3.429811 cm-1) @ Nuclear repulsion energy : 30.000000000000 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 0.00174375 0.00443216 0.01478409 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: 0.67 seconds Total wall time used in HERMIT: 0.17 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 -20.694945 -11.381309 -1.685329 -0.783329 -0.390735 -0.069253 Huckel EWMO eigenvalues for symmetry : 2 -0.784347 -0.238753 Huckel EWMO eigenvalues for symmetry : 3 -0.784347 -0.238753 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:32 2019 Host name : nazare079.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 -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 0.20 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -111.835254660 3.87D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.990162 @ MULPOP C 0.16; O -0.16; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.400326101 1.12D+00 -5.65D-01 5 1 1 0 Virial theorem: -V/T = 1.960980 @ MULPOP C -0.18; O 0.18; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.437676254 2.18D-01 -3.74D-02 5 1 1 0 Virial theorem: -V/T = 1.974631 @ MULPOP C -0.33; O 0.33; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.440679954 8.76D-02 -3.00D-03 5 1 1 0 Virial theorem: -V/T = 1.973468 @ MULPOP C -0.31; O 0.31; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.441065676 1.78D-02 -3.86D-04 5 1 1 0 Virial theorem: -V/T = 1.974086 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 6 -112.441089982 2.16D-03 -2.43D-05 5 1 1 0 Virial theorem: -V/T = 1.974019 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 7 -112.441090500 2.60D-04 -5.18D-07 5 1 1 0 Virial theorem: -V/T = 1.974032 @ MULPOP C -0.35; O 0.35; ----------------------------------------------------------------------------- @ 8 -112.441090508 3.81D-05 -7.47D-09 5 1 1 0 Virial theorem: -V/T = 1.974032 @ MULPOP C -0.35; O 0.35; ----------------------------------------------------------------------------- @ 9 -112.441090508 4.79D-06 -1.73D-10 5 1 1 0 Virial theorem: -V/T = 1.974032 @ MULPOP C -0.35; O 0.35; ----------------------------------------------------------------------------- @ 10 -112.441090508 7.94D-07 -2.10D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.441090507703 7.94D-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 -20.63930847 -11.24608787 -1.70944740 -0.82317772 -0.50951360 0.26629974 0.35231628 0.66322837 0.82427235 0.99409820 1.18010512 1.27579992 1.85476964 2.02767814 2.49771370 2.80831216 3.18940259 3.24139591 3.38695428 3.64264201 3.83718887 6.06563103 6.27017856 6.49448684 6.77118908 2 B1 -0.79779125 0.23005779 0.45827970 0.78465195 1.18866727 1.76223611 2.37348683 2.93686057 3.34595527 3.63750813 3.90896930 4.71719600 5.59686021 6.90047145 7.73009472 8.19237024 3 B2 -0.79779125 0.23005779 0.45827970 0.78465195 1.18866727 1.76223611 2.37348683 2.93686057 3.34595527 3.63750813 3.90896930 4.71719600 5.59686021 6.90047145 7.73009472 8.19237024 4 A2 0.82427235 1.85476964 3.24139591 3.38695428 6.49448684 6.77118908 E(LUMO) : 0.23005779 au (symmetry 3) - E(HOMO) : -0.50951360 au (symmetry 1) ------------------------------------------ gap : 0.73957139 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.364 0.073 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.441090507703 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -142.441090507703 @ Final gradient norm: 0.000000794104 Date and time (Linux) : Wed Oct 9 14:41:32 2019 Host name : nazare079.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 0.0003 0.9967 -0.0621 -0.0234 0.0125 0.1240 -0.0067 2 C :s 0.0000 0.0020 0.5013 0.3623 0.6532 0.2974 0.2893 3 C :s 0.0002 0.0076 -0.0192 -0.0140 -0.0152 -0.3244 0.6894 4 C :s 0.0016 -0.0045 -0.1553 -0.1667 0.2789 3.6482 -2.4340 5 C :pz 0.0009 0.0252 0.5604 0.4084 -0.7339 0.1436 -0.3032 6 C :pz -0.0029 -0.0214 -0.1715 -0.1417 0.1379 0.2793 -0.4563 7 C :pz 0.0002 -0.0085 -0.1792 -0.1562 0.1249 1.6793 1.5176 8 C :dxx 0.0001 -0.0011 -0.0104 -0.0076 0.0070 -0.0447 0.1001 9 C :dyy 0.0001 -0.0011 -0.0104 -0.0076 0.0070 -0.0447 0.1001 10 C :dzz -0.0006 0.0024 0.0261 0.0158 -0.0126 -0.0362 0.0623 11 C :dxx -0.0000 0.0003 -0.0133 -0.0071 0.0029 -0.2965 0.5932 12 C :dyy -0.0000 0.0003 -0.0133 -0.0071 0.0029 -0.2965 0.5932 13 C :dzz -0.0008 -0.0000 0.0064 -0.0048 -0.0095 -0.1581 0.6906 14 C :fxxz 0.0004 0.0010 0.0023 0.0022 -0.0036 -0.0105 0.0291 15 C :fyyz 0.0004 0.0010 0.0023 0.0022 -0.0036 -0.0105 0.0291 16 C :fzzz -0.0001 0.0016 0.0083 0.0062 -0.0060 0.0071 0.0383 17 O :s 0.9954 -0.0075 -0.0521 -0.0274 0.0114 -0.0258 0.0378 18 O :s -0.0115 -0.0090 0.7152 -0.5006 -0.1459 -0.3422 0.0241 19 O :s 0.0082 0.0010 -0.0188 -0.0084 0.0040 0.2267 0.0700 20 O :s -0.0028 0.0078 -0.1711 -0.1122 -0.0609 -3.5816 -1.4644 21 O :pz -0.0078 -0.0082 -0.4122 -0.9082 0.1903 -0.1089 0.1257 22 O :pz 0.0057 0.0068 0.1472 0.1160 -0.0484 0.0364 -0.2322 23 O :pz 0.0029 0.0015 0.1413 0.1185 -0.0330 0.3385 0.0501 24 O :dxx 0.0007 0.0001 -0.0014 -0.0038 0.0016 0.0232 0.0063 25 O :dyy 0.0007 0.0001 -0.0014 -0.0038 0.0016 0.0232 0.0063 26 O :dzz 0.0018 0.0017 0.0138 0.0103 -0.0064 0.0196 -0.0017 27 O :dxx 0.0026 0.0004 -0.0115 -0.0137 0.0075 0.1988 0.0506 28 O :dyy 0.0026 0.0004 -0.0115 -0.0137 0.0075 0.1988 0.0506 29 O :dzz 0.0021 -0.0009 -0.0057 -0.0076 0.0022 0.1741 0.1211 Orbital 8 9 10 11 12 13 14 1 C :s 0.3270 -0.0000 -0.1639 0.3489 -0.3091 0.0000 -0.2395 2 C :s 1.3891 -0.0000 -0.7293 1.4037 -2.0217 0.0000 -0.5588 3 C :s 0.6666 -0.0000 0.7276 0.9813 2.0691 0.0000 -2.3650 4 C :s -1.6141 -0.0000 -2.8870 1.2367 -2.1489 0.0000 0.1561 5 C :pz 0.2388 -0.0000 -0.0938 0.4630 0.4834 -0.0000 1.3901 6 C :pz 0.0291 -0.0000 0.8345 0.3109 0.9664 0.0000 -3.4613 7 C :pz -0.4923 -0.0000 -1.7610 1.1469 0.6802 0.0000 -0.5185 8 C :dxx 0.0344 -0.0133 0.0770 0.0396 0.2452 0.0223 -0.0658 9 C :dyy 0.0344 0.0133 0.0770 0.0396 0.2452 -0.0223 -0.0658 10 C :dzz 0.0245 0.0000 0.0343 0.1784 0.2591 -0.0000 -0.3609 11 C :dxx 0.4340 0.4946 0.7259 0.9157 1.4835 -0.3070 -1.0545 12 C :dyy 0.4340 -0.4946 0.7259 0.9157 1.4835 0.3070 -1.0545 13 C :dzz 0.3011 -0.0000 -0.4071 0.0785 2.0961 0.0000 -0.2829 14 C :fxxz 0.0055 0.0205 -0.0462 -0.0685 -0.0039 0.0164 0.2518 15 C :fyyz 0.0055 -0.0205 -0.0462 -0.0685 -0.0039 -0.0164 0.2518 16 C :fzzz -0.0378 0.0000 -0.1384 -0.0392 0.0180 -0.0000 0.3129 17 O :s 0.0907 0.0000 0.0595 0.3005 -0.0533 -0.0000 -0.1980 18 O :s 0.1472 0.0000 -0.1752 1.2582 -0.1388 -0.0000 -0.9701 19 O :s -0.1192 -0.0000 -0.2910 1.3838 -0.0843 0.0000 -0.8384 20 O :s -0.5199 0.0000 4.1958 -11.3557 -3.9662 -0.0000 7.5711 21 O :pz -0.1758 0.0000 0.1099 0.4199 -0.0722 -0.0000 -0.0647 22 O :pz -0.8860 -0.0000 -0.0790 -0.3804 0.1170 0.0000 0.5624 23 O :pz 2.4261 -0.0000 0.5612 2.5454 1.2568 0.0000 -3.1940 24 O :dxx -0.0269 0.0103 -0.0321 0.1070 0.0010 -0.0055 -0.0816 25 O :dyy -0.0269 -0.0103 -0.0321 0.1070 0.0010 0.0055 -0.0816 26 O :dzz -0.0047 0.0000 -0.0416 0.0839 -0.0185 -0.0000 0.0099 27 O :dxx -0.0955 0.0214 -0.2545 1.0796 -0.0605 0.5545 -0.9003 28 O :dyy -0.0955 -0.0214 -0.2545 1.0796 -0.0605 -0.5545 -0.9003 29 O :dzz -0.2104 -0.0000 -0.4410 1.0995 -0.0684 0.0000 0.3537 30 O :fxxz 0.0533 0.0026 -0.0168 0.0203 -0.0072 -0.0064 -0.0188 31 O :fyyz 0.0533 -0.0026 -0.0168 0.0203 -0.0072 0.0064 -0.0188 32 O :fzzz 0.0746 0.0000 0.0188 0.0595 -0.0066 0.0000 -0.1435 Orbital 15 1 C :s -0.6372 2 C :s -2.7129 3 C :s -1.8658 4 C :s 1.1343 5 C :pz 0.0555 6 C :pz -3.2665 7 C :pz -0.5580 8 C :dxx -0.2585 9 C :dyy -0.2585 10 C :dzz 0.0731 11 C :dxx -0.5284 12 C :dyy -0.5284 13 C :dzz -1.4705 14 C :fxxz -0.0664 15 C :fyyz -0.0664 16 C :fzzz 0.0896 17 O :s 0.0377 18 O :s 0.1572 19 O :s 0.4808 20 O :s 4.4883 21 O :pz -1.5809 22 O :pz 1.0801 23 O :pz -1.6092 24 O :dxx 0.0441 25 O :dyy 0.0441 26 O :dzz 0.0408 27 O :dxx 0.3383 28 O :dyy 0.3383 29 O :dzz 0.7874 30 O :fxxz -0.0973 31 O :fyyz -0.0973 32 O :fzzz -0.1468 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.5879 -0.4369 0.3239 0.2683 -0.3492 -3.5762 2.5491 2 C :px -0.0993 0.3661 1.7853 -0.4015 -0.7269 7.1862 -1.7790 3 C :px -0.1533 -1.1990 -0.7399 -1.5039 -0.3754 0.7206 0.0149 4 C :dxz 0.0457 0.0262 0.0657 -0.1141 -0.0764 0.2710 -0.0039 5 C :dxz 0.0392 -0.0826 0.0918 -0.9356 -1.8531 1.0021 1.2609 6 C :fxxx -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976 7 C :fxyy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976 8 C :fxzz 0.0114 -0.0400 -0.0774 -0.1148 -0.1339 -0.2285 0.4203 9 O :px 0.8192 0.4706 -0.1657 -0.4282 0.0361 -0.0205 -0.5538 10 O :px -0.0489 -0.0997 0.0317 -0.5161 1.7179 -0.8071 0.0519 11 O :px -0.0939 0.5956 -0.7960 2.6336 0.9492 -1.2017 -1.4345 12 O :dxz -0.0215 0.0055 -0.0225 0.0181 0.0160 0.0397 0.0071 13 O :dxz -0.0249 -0.0276 0.0748 -0.3615 -0.2709 0.9718 1.6219 14 O :fxxx 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526 15 O :fxyy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526 16 O :fxzz 0.0075 0.0102 -0.0304 0.0812 -0.0590 -0.1228 -0.0661 Orbital 8 9 10 11 1 C :px -0.0000 -0.1446 0.0330 -0.7322 2 C :px 0.0000 0.1105 -2.7062 6.2438 3 C :px 0.0000 -0.2492 0.0074 -0.4596 4 C :dxz 0.0000 0.4693 -0.4689 0.1346 5 C :dxz 0.0000 -1.1862 -0.0895 0.6075 6 C :fxxx -0.2016 0.0274 0.5210 -0.8076 7 C :fxyy 0.6048 0.0274 0.5210 -0.8076 8 C :fxzz -0.0000 -0.8482 -0.0904 -0.6902 9 O :px -0.0000 -1.1043 2.9929 2.5656 10 O :px 0.0000 2.6809 -4.0126 -4.3606 11 O :px -0.0000 0.7318 -0.1555 -0.8202 12 O :dxz 0.0000 -0.0787 0.0183 0.0049 13 O :dxz -0.0000 -0.1740 -0.1904 0.4332 14 O :fxxx -0.0101 -0.1149 0.3009 0.2647 15 O :fxyy 0.0303 -0.1149 0.3009 0.2647 16 O :fxzz -0.0000 -0.0372 0.4463 0.2476 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.5879 -0.4369 0.3239 0.2683 -0.3492 -3.5762 2.5491 2 C :py -0.0993 0.3661 1.7853 -0.4015 -0.7269 7.1862 -1.7790 3 C :py -0.1533 -1.1990 -0.7399 -1.5039 -0.3754 0.7206 0.0149 4 C :dyz 0.0457 0.0262 0.0657 -0.1141 -0.0764 0.2710 -0.0039 5 C :dyz 0.0392 -0.0826 0.0918 -0.9356 -1.8531 1.0021 1.2609 6 C :fxxy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976 7 C :fyyy -0.0003 -0.0342 -0.1132 0.0137 0.0152 -0.4652 0.1976 8 C :fyzz 0.0114 -0.0400 -0.0774 -0.1148 -0.1339 -0.2285 0.4203 9 O :py 0.8192 0.4706 -0.1657 -0.4282 0.0361 -0.0205 -0.5538 10 O :py -0.0489 -0.0997 0.0317 -0.5161 1.7179 -0.8071 0.0519 11 O :py -0.0939 0.5956 -0.7960 2.6336 0.9492 -1.2017 -1.4345 12 O :dyz -0.0215 0.0055 -0.0225 0.0181 0.0160 0.0397 0.0071 13 O :dyz -0.0249 -0.0276 0.0748 -0.3615 -0.2709 0.9718 1.6219 14 O :fxxy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526 15 O :fyyy 0.0013 0.0104 -0.0086 0.0494 -0.0864 0.0281 -0.0526 16 O :fyzz 0.0075 0.0102 -0.0304 0.0812 -0.0590 -0.1228 -0.0661 Orbital 8 9 10 11 1 C :py -0.0000 -0.1446 0.0330 -0.7322 2 C :py 0.0000 0.1105 -2.7062 6.2438 3 C :py 0.0000 -0.2492 0.0074 -0.4596 4 C :dyz 0.0000 0.4693 -0.4689 0.1346 5 C :dyz 0.0000 -1.1862 -0.0895 0.6075 6 C :fxxy 0.6048 0.0274 0.5210 -0.8076 7 C :fyyy -0.2016 0.0274 0.5210 -0.8076 8 C :fyzz -0.0000 -0.8482 -0.0904 -0.6902 9 O :py 0.0000 -1.1043 2.9929 2.5656 10 O :py -0.0000 2.6809 -4.0126 -4.3606 11 O :py -0.0000 0.7318 -0.1555 -0.8202 12 O :dyz 0.0000 -0.0787 0.0183 0.0049 13 O :dyz 0.0000 -0.1740 -0.1904 0.4332 14 O :fxxy 0.0303 -0.1149 0.3009 0.2647 15 O :fyyy -0.0101 -0.1149 0.3009 0.2647 16 O :fyzz -0.0000 -0.0372 0.4463 0.2476 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0266 0.0446 -1.0949 -0.3169 0.5521 -0.2413 2 C :dxy 0.9891 -0.6141 0.6031 -0.2329 0.0377 -0.2694 3 C :fxyz 0.0411 0.0329 0.3152 -1.2223 0.6405 -0.3815 4 O :dxy 0.0205 -0.0109 -0.0344 -0.0396 -0.5724 -1.0337 5 O :dxy 0.0429 1.1091 -0.0738 0.9084 -0.2240 0.9245 6 O :fxyz 0.0052 -0.0128 0.1101 -0.0201 1.0771 -0.6538 Total CPU time used in SIRIUS : 0.41 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 14:41:32 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -112.7946294382786760 Iter. 1: Coupled cluster CC2 energy : -112.7945670589681555 Iter. 2: Coupled cluster CC2 energy : -112.7967509780216488 Iter. 3: Coupled cluster CC2 energy : -112.7970429939382768 Iter. 4: Coupled cluster CC2 energy : -112.7969759629061599 Iter. 5: Coupled cluster CC2 energy : -112.7969752505971996 Iter. 6: Coupled cluster CC2 energy : -112.7969768810534248 Iter. 7: Coupled cluster CC2 energy : -112.7969768283958985 Iter. 8: Coupled cluster CC2 energy : -112.7969767744880301 Iter. 9: Coupled cluster CC2 energy : -112.7969767765891049 CC2 energy converged to within 0.10D-07 is -112.796976776589 Final 2-norm of the CC vector function: 3.43375476D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4410905077 Total MP2 energy: -112.7946294383 Total CC2 energy: -112.7969767766 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4973551619 13.5337223989 2 0.5810584645 15.8114051270 3 0.6488019056 17.6547979281 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.299621614701820 @@ 1 2 -112.215918312050562 @@ 1 3 -112.148174871036503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6696 % Double Excitation Contribution : 3.3304 % ||T1||/||T2|| : 5.3876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.971885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.063897 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.071249 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.065676 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.065676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8111 % Double Excitation Contribution : 2.1889 % ||T1||/||T2|| : 6.6847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.967080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.030826 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.083536 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.038818 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.038818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4092 % Double Excitation Contribution : 2.5908 % ||T1||/||T2|| : 6.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.646576 | | 2 2 | 2 1 | 137 | | 0.235394 | | 3 3 | 1 1 | 151 | | 0.646580 | | 3 3 | 2 1 | 152 | | -0.235393 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.039936 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.039940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032192 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4668376883 12.7032997011 2 0.5122788939 13.9398178041 3 0.5806806124 15.8011232485 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.330139088250533 @@ 1 2 -112.284697882708031 @@ 1 3 -112.216296164143344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1974 % Double Excitation Contribution (+/-): 0.2093 % / 0.5933 % ||T1||/||T2|| : 11.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.939581 | | 1 1 | 2 5 | 110 | | -0.292208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027992 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019622 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | 0.019747 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.029446 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | 0.019747 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.029447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4868 % Double Excitation Contribution (+/-): 0.1133 % / 0.3999 % ||T1||/||T2|| : 13.9238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.296052 | | 1 1 | 2 5 | 110 | | 0.936213 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031024 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.020148 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.018330 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.018330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3072 % Double Excitation Contribution (+/-): 0.2694 % / 0.4234 % ||T1||/||T2|| : 11.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.613804 | | 2 2 | 2 1 | 137 | | -0.278967 | | 3 3 | 1 1 | 151 | | 0.613767 | | 3 3 | 2 1 | 152 | | -0.278958 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.024858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.016646 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4266658111 11.6101673158 2 0.6050860297 16.4652284336 3 0.6435886030 17.5129367482 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.370310965463290 @@ 2 2 -112.191890746913245 @@ 2 3 -112.153388173634369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7403 % Double Excitation Contribution : 3.2597 % ||T1||/||T2|| : 5.4477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.953430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058200 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.064946 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.043950 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.041484 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.042583 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.045680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196713 Printed all double excitations greater than 0.036110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3189 % Double Excitation Contribution : 2.6811 % ||T1||/||T2|| : 6.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.198468 | | 2 1 | 2 5 | 62 | | 0.936635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.047383 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.068237 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.038227 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.035953 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.044835 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.035141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4187 % Double Excitation Contribution : 4.5813 % ||T1||/||T2|| : 4.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.905667 | | 2 1 | 2 4 | 47 | | -0.245210 | | 2 1 | 2 5 | 62 | | -0.203420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088836 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.049292 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074035 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.048015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195365 Printed all double excitations greater than 0.042808 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3370722699 9.1722030439 2 0.5726080012 15.5814563219 3 0.6012024400 16.3595505837 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.459904506647121 @@ 2 2 -112.224368775406049 @@ 2 3 -112.195774336556980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4591 % Double Excitation Contribution (+/-): 0.1257 % / 0.4152 % ||T1||/||T2|| : 13.5605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.907088 | | 2 1 | 2 5 | 62 | | -0.372990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016555 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021305 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.018232 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.014998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3040 % Double Excitation Contribution (+/-): 0.1673 % / 0.5287 % ||T1||/||T2|| : 11.9447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.383894 | | 2 1 | 2 5 | 62 | | 0.903666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.022841 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023023 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.017108 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (+) 10037 | 0.017932 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.022874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6348 % Double Excitation Contribution (+/-): 0.4058 % / 0.9594 % ||T1||/||T2|| : 8.4999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.898402 | | 2 1 | 2 4 | 47 | | -0.367293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029591 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.028118 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023368 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4266658111 11.6101673158 2 0.6050860297 16.4652284336 3 0.6435886030 17.5129367482 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.370310965463275 @@ 3 2 -112.191890746913231 @@ 3 3 -112.153388173634383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7403 % Double Excitation Contribution : 3.2597 % ||T1||/||T2|| : 5.4477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.953430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058200 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.064946 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.042583 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.045680 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.041484 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.043950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.196713 Printed all double excitations greater than 0.036110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3189 % Double Excitation Contribution : 2.6811 % ||T1||/||T2|| : 6.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.198468 | | 3 1 | 2 5 | 62 | | 0.936635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.047383 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.068237 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.038227 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.035953 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.035141 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.044835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4187 % Double Excitation Contribution : 4.5813 % ||T1||/||T2|| : 4.5637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.905667 | | 3 1 | 2 4 | 47 | | -0.245210 | | 3 1 | 2 5 | 62 | | -0.203420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074035 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.048015 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088836 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.049292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195365 Printed all double excitations greater than 0.042808 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3370722699 9.1722030439 2 0.5726080012 15.5814563219 3 0.6012024400 16.3595505837 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.459904506647121 @@ 3 2 -112.224368775406035 @@ 3 3 -112.195774336556980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4591 % Double Excitation Contribution (+/-): 0.1257 % / 0.4152 % ||T1||/||T2|| : 13.5605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.907088 | | 3 1 | 2 5 | 62 | | -0.372990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016555 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021305 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.014998 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.018232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3040 % Double Excitation Contribution (+/-): 0.1673 % / 0.5287 % ||T1||/||T2|| : 11.9447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.383894 | | 3 1 | 2 5 | 62 | | 0.903666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (+) 10052 | 0.017932 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022874 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.022841 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.023023 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.017108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6348 % Double Excitation Contribution (+/-): 0.4058 % / 0.9594 % ||T1||/||T2|| : 8.4999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.898402 | | 3 1 | 2 4 | 47 | | -0.367293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034804 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029591 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.028118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023368 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6407901761 17.4367876798 2 0.6488017740 17.6547943497 3 0.8545367564 23.2531280008 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.156186600488311 @@ 4 2 -112.148175002543454 @@ 4 3 -111.942440020156141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3573 % Double Excitation Contribution : 2.6427 % ||T1||/||T2|| : 6.0696 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 | 46 | | -0.639015 | | 2 3 | 2 1 | 47 | | 0.248186 | | 3 2 | 1 1 | 31 | | 0.639034 | | 3 2 | 2 1 | 32 | | -0.248193 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.035248 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.035248 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.035248 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.035248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9518 % Double Excitation Contribution : 3.0482 % ||T1||/||T2|| : 5.6397 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 | 46 | | 0.645062 | | 2 3 | 2 1 | 47 | | -0.234842 | | 3 2 | 1 1 | 31 | | 0.645056 | | 3 2 | 2 1 | 32 | | -0.234840 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.035243 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.037729 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.037730 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.041958 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.041958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196928 Printed all double excitations greater than 0.034918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3898 % Double Excitation Contribution : 3.6102 % ||T1||/||T2|| : 5.1671 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 | 46 | | 0.232788 | | 2 3 | 2 1 | 47 | | 0.649812 | | 3 2 | 1 1 | 31 | | 0.232790 | | 3 2 | 2 1 | 32 | | 0.649819 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.040368 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.040367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196357 Printed all double excitations greater than 0.038001 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6117427925 16.6463681643 2 0.6402135724 17.4210974958 3 0.8428579067 22.9353303344 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.185233984093131 @@ 4 2 -112.156763204158707 @@ 4 3 -111.954118869858931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2507 % Double Excitation Contribution (+/-): 0.1956 % / 0.5537 % ||T1||/||T2|| : 11.5091 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 | 46 | | 0.630079 | | 2 3 | 2 1 | 47 | | -0.269369 | | 3 2 | 1 1 | 31 | | 0.630055 | | 3 2 | 2 1 | 32 | | -0.269357 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004389 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004389 | | 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.004067 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.004089 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | -0.004317 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.004343 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005268 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005722 | | 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | 0.003489 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.007452 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.003726 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005269 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.007452 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.003726 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005722 | | 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | -0.003489 | | 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | -0.004067 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.004088 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | 0.004317 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.004343 | | 4 1 2 2 | 5 10 1 1 | 80 85 | (-) 9152 | -0.003692 | | 4 1 2 2 | 4 11 1 1 | 79 86 | (-) 9259 | -0.003692 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.005128 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.004789 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | 0.003750 | | 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | -0.003769 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.003853 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.006313 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.008276 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.003807 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.004800 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.007103 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006228 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.004037 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.004930 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004005 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013962 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.011021 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011097 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.007218 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.004176 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.003490 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.005545 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | -0.003531 | | 4 1 1 1 | 1 13 1 4 | 1 94 | (-) 17245 | 0.003971 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004876 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.006522 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006156 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.008121 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.009754 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | 0.003750 | | 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | -0.003769 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013961 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011097 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.016050 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013415 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004028 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.004176 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.003490 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.005545 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | -0.003531 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.005614 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.003794 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.004638 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004602 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.007219 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004876 | | 4 1 1 1 | 5 27 3 5 | 17 135 | (+) 19721 | 0.003492 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.005614 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.003794 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.004637 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.005128 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.004790 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.003854 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.006314 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.008277 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.003807 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.004800 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.007103 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.006228 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.004037 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.004931 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004005 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.011021 | | 3 1 2 1 | 1 27 1 5 | 31 135 | (-) 19735 | 0.003971 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.006522 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006156 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.008121 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.009754 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.016050 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013414 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004028 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.004875 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.005183 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.004246 | | 2 1 3 1 | 4 7 1 4 | 49 88 | (+) 16933 | -0.003491 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004602 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.004875 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.005183 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.004246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.003462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0492 % Double Excitation Contribution (+/-): 0.2315 % / 0.7194 % ||T1||/||T2|| : 10.2064 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 | 46 | | -0.644699 | | 2 3 | 2 1 | 47 | | 0.249617 | | 3 2 | 1 1 | 31 | | 0.644705 | | 3 2 | 2 1 | 32 | | -0.249618 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.019897 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.019897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9007 % Double Excitation Contribution (+/-): 0.2794 % / 0.8199 % ||T1||/||T2|| : 9.4850 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 | 46 | | 0.272746 | | 2 3 | 2 1 | 47 | | 0.644956 | | 3 2 | 1 1 | 31 | | 0.272725 | | 3 2 | 2 1 | 32 | | 0.644903 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 4 3 | 46 32 | (-) 3394 | 0.004239 | | 3 2 1 1 | 1 2 5 3 | 61 32 | (-) 3409 | 0.004963 | | 3 2 1 1 | 2 1 3 4 | 32 46 | (-) 4892 | -0.004240 | | 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4907 | 0.006186 | | 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 5014 | -0.006186 | | 3 2 1 1 | 2 1 3 5 | 32 61 | (+) 6512 | -0.004241 | | 3 2 1 1 | 2 1 3 5 | 32 61 | (-) 6512 | -0.004964 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.011640 | | 3 2 1 1 | 1 2 3 5 | 31 62 | (+) 6619 | 0.004240 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.011637 | | 4 2 2 1 | 4 2 1 3 | 79 32 | (-) 3427 | -0.004295 | | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.009212 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.007177 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.005353 | | 1 2 3 1 | 2 2 1 3 | 83 32 | (-) 3431 | -0.004811 | | 1 2 3 1 | 22 2 1 3 | 103 32 | (-) 3451 | -0.005322 | | 1 2 3 1 | 23 2 1 3 | 104 32 | (-) 3452 | -0.005596 | | 3 1 1 2 | 2 1 3 1 | 32 76 | (-) 8132 | 0.005323 | | 3 1 1 2 | 2 2 3 1 | 32 77 | (-) 8240 | 0.005597 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.009212 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.007177 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.005353 | | 3 1 1 2 | 2 10 3 1 | 32 85 | (-) 9104 | -0.004296 | | 3 1 1 2 | 2 14 3 1 | 32 89 | (-) 9536 | -0.004812 | | 4 1 2 2 | 4 7 1 1 | 79 82 | (-) 8827 | -0.004643 | | 4 1 2 2 | 1 10 1 1 | 76 85 | (+) 9148 | -0.005894 | | 4 1 2 2 | 1 10 1 1 | 76 85 | (-) 9148 | -0.004643 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004960 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.006200 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.015236 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.004199 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.007170 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.010738 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | -0.011941 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.011117 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.007929 | | 4 1 1 1 | 2 6 3 4 | 14 87 | (+) 16838 | -0.005507 | | 4 1 1 1 | 2 6 3 4 | 14 87 | (-) 16838 | 0.005714 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.008029 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006146 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.005587 | | 4 1 1 1 | 4 7 2 4 | 10 88 | (+) 16894 | -0.004248 | | 4 1 1 1 | 4 10 3 4 | 16 91 | (-) 17080 | -0.004250 | | 4 1 1 1 | 2 15 4 4 | 20 96 | (+) 17384 | 0.004492 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.007747 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006269 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.007872 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.008636 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.010740 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.007929 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.011344 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.009101 | | 4 1 1 1 | 5 20 5 5 | 29 128 | (+) 19313 | -0.005508 | | 4 1 1 1 | 5 20 5 5 | 29 128 | (-) 19313 | 0.005715 | | 4 1 1 1 | 1 21 1 5 | 1 129 | (+) 19345 | 0.004758 | | 4 1 1 1 | 1 21 1 5 | 1 129 | (-) 19345 | -0.005766 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.008030 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006147 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.005588 | | 4 1 1 1 | 1 21 5 5 | 25 129 | (+) 19369 | -0.004248 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.018997 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.015897 | | 4 1 1 1 | 4 22 1 5 | 4 130 | (-) 19408 | -0.004410 | | 4 1 1 1 | 6 22 1 5 | 6 130 | (-) 19410 | 0.004733 | | 3 1 2 1 | 7 6 1 4 | 37 87 | (-) 16861 | -0.008953 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (+) 16863 | 0.010931 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | -0.013431 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.018995 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.015895 | | 3 1 2 1 | 4 7 1 4 | 34 88 | (-) 16918 | -0.004409 | | 3 1 2 1 | 6 7 1 4 | 36 88 | (-) 16920 | 0.004732 | | 3 1 2 1 | 1 10 1 4 | 31 91 | (-) 17095 | -0.004975 | | 3 1 2 1 | 2 10 1 4 | 32 91 | (-) 17096 | 0.004266 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004960 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.006200 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.015236 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.004199 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007171 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.011117 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (-) 19555 | -0.004975 | | 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | 0.008322 | | 3 1 2 1 | 2 24 1 5 | 32 132 | (-) 19556 | 0.004267 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.007746 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006268 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.007872 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.008636 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.011341 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.009101 | | 2 1 3 1 | 1 6 1 4 | 46 87 | (+) 16870 | 0.004758 | | 2 1 3 1 | 1 6 1 4 | 46 87 | (-) 16870 | -0.005766 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.017152 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | -0.008322 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.014732 | | 2 1 3 1 | 4 7 1 4 | 49 88 | (-) 16933 | -0.005251 | | 2 1 3 1 | 5 7 1 4 | 50 88 | (+) 16934 | -0.006045 | | 2 1 3 1 | 7 20 1 5 | 52 128 | (-) 19336 | -0.008953 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (+) 19338 | 0.010931 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | -0.013432 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | 0.011942 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.017153 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.014734 | | 2 1 3 1 | 4 21 1 5 | 49 129 | (-) 19393 | -0.005252 | | 2 1 3 1 | 1 24 1 5 | 46 132 | (-) 19570 | -0.004250 | | 4 2 1 2 | 2 3 1 1 | 2 138 | (+) 19886 | 0.006046 | | 3 2 2 2 | 5 2 1 1 | 35 137 | (+) 19859 | 0.004493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.004194 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -112.7969767765891049 Iter. 1: Coupled cluster CCSD energy : -112.8003730413271057 Iter. 2: Coupled cluster CCSD energy : -112.8056784247439737 Iter. 3: Coupled cluster CCSD energy : -112.8056984243159064 Iter. 4: Coupled cluster CCSD energy : -112.8056876240912345 Iter. 5: Coupled cluster CCSD energy : -112.8056977160020438 Iter. 6: Coupled cluster CCSD energy : -112.8056963468286682 Iter. 7: Coupled cluster CCSD energy : -112.8056962961649958 Iter. 8: Coupled cluster CCSD energy : -112.8056962411867659 Iter. 9: Coupled cluster CCSD energy : -112.8056962118307638 Iter. 10: Coupled cluster CCSD energy : -112.8056962032440822 CCSD energy converged to within 0.10D-07 is -112.805696203244 Final 2-norm of the CC vector function: 2.82245685D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4410905077 Total RSTAR energy: -112.7969767766 Total CCSD energy: -112.8056962032 +--------------------------------------------+ ! 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: 27462 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 0.4951257645 13.4730574090 2 0.5756285797 15.6636504456 3 0.6388066706 17.3828137495 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.310570438783074 @@ 1 2 -112.230067623501625 @@ 1 3 -112.166889532646579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1879 % Double Excitation Contribution : 4.8121 % ||T1||/||T2|| : 4.4476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.964495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.067400 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.085171 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.047224 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.076919 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.076919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1885 % Double Excitation Contribution : 3.8115 % ||T1||/||T2|| : 5.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.958789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.044470 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.109712 | | 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.042177 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.042388 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.042389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196151 Printed all double excitations greater than 0.039046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2004 % Double Excitation Contribution : 4.7996 % ||T1||/||T2|| : 4.4537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.633689 | | 2 2 | 2 1 | 137 | | 0.244700 | | 3 3 | 1 1 | 151 | | 0.633689 | | 3 3 | 2 1 | 152 | | -0.244700 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.051453 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.061022 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.051453 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.061022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043816 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.4657426445 12.6735020435 2 0.5117358516 13.9250408729 3 0.5741335780 15.6229693791 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.339953558705375 @@ 1 2 -112.293960351607922 @@ 1 3 -112.231562625231518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8966 % Double Excitation Contribution (+/-): 0.1991 % / 0.9043 % ||T1||/||T2|| : 9.4674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.943122 | | 1 1 | 2 5 | 110 | | -0.275730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.033233 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.023347 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.036047 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.036047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2473 % Double Excitation Contribution (+/-): 0.1050 % / 0.6477 % ||T1||/||T2|| : 11.4827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.280784 | | 1 1 | 2 5 | 110 | | 0.939096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038662 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.024757 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.022657 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.022657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1484 % Double Excitation Contribution (+/-): 0.2814 % / 0.5703 % ||T1||/||T2|| : 10.7898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.610292 | | 2 2 | 2 1 | 137 | | -0.281940 | | 3 3 | 1 1 | 151 | | 0.610272 | | 3 3 | 2 1 | 152 | | -0.281931 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.024347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018457 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.4226536306 11.5009903305 2 0.6026141143 16.3979641959 3 0.6464086448 17.5896739890 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.383042572626962 @@ 2 2 -112.203082088894661 @@ 2 3 -112.159287558491542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9989 % Double Excitation Contribution : 5.0011 % ||T1||/||T2|| : 4.3584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.945705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067933 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082656 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.051713 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.052874 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.062876 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.056857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8850 % Double Excitation Contribution : 4.1150 % ||T1||/||T2|| : 4.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.933475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.048839 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.096293 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.044249 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.049865 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.057892 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.042532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5271 % Double Excitation Contribution : 5.4729 % ||T1||/||T2|| : 4.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.895671 | | 2 1 | 2 4 | 47 | | -0.266804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.091644 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.048250 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.067777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.194450 Printed all double excitations greater than 0.046788 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.3365101126 9.1569059633 2 0.5692522698 15.4901422246 3 0.6027953139 16.4028948873 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.469186090688694 @@ 2 2 -112.236443933492168 @@ 2 3 -112.202900889315160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2275 % Double Excitation Contribution (+/-): 0.1186 % / 0.6539 % ||T1||/||T2|| : 11.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.906613 | | 2 1 | 2 5 | 62 | | -0.371073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022237 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028637 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.019004 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.023349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9074 % Double Excitation Contribution (+/-): 0.1673 % / 0.9253 % ||T1||/||T2|| : 9.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.381817 | | 2 1 | 2 5 | 62 | | 0.904269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031326 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033301 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022587 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.034731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5634 % Double Excitation Contribution (+/-): 0.3190 % / 1.1176 % ||T1||/||T2|| : 8.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.890178 | | 2 1 | 2 4 | 47 | | -0.381969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.026198 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023972 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.4226536306 11.5009903305 2 0.6026141143 16.3979641959 3 0.6464086448 17.5896739890 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.383042572626977 @@ 3 2 -112.203082088894632 @@ 3 3 -112.159287558491528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9989 % Double Excitation Contribution : 5.0011 % ||T1||/||T2|| : 4.3584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.945705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067933 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.082656 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.062876 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.056857 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.052874 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.051713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8850 % Double Excitation Contribution : 4.1150 % ||T1||/||T2|| : 4.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.933475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.048839 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.096293 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.044249 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.049865 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.042532 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.057892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5271 % Double Excitation Contribution : 5.4729 % ||T1||/||T2|| : 4.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.895671 | | 3 1 | 2 4 | 47 | | -0.266804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.067777 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.091644 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.048250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.194450 Printed all double excitations greater than 0.046788 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.3365101126 9.1569059633 2 0.5692522698 15.4901422246 3 0.6027953139 16.4028948873 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.469186090688694 @@ 3 2 -112.236443933492140 @@ 3 3 -112.202900889315146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2275 % Double Excitation Contribution (+/-): 0.1186 % / 0.6539 % ||T1||/||T2|| : 11.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.906613 | | 3 1 | 2 5 | 62 | | -0.371073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022237 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028637 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.019004 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.023349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9074 % Double Excitation Contribution (+/-): 0.1673 % / 0.9253 % ||T1||/||T2|| : 9.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.381817 | | 3 1 | 2 5 | 62 | | 0.904269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.034731 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031326 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.033301 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.022587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5634 % Double Excitation Contribution (+/-): 0.3190 % / 1.1176 % ||T1||/||T2|| : 8.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.890178 | | 3 1 | 2 4 | 47 | | -0.381969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034156 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.026198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.6359983268 17.3063948271 2 0.6388066002 17.3828118352 3 0.8465968386 23.0370718462 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.169697876456553 @@ 4 2 -112.166889602994658 @@ 4 3 -111.959099364639485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5149 % Double Excitation Contribution : 3.4851 % ||T1||/||T2|| : 5.2625 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 | 46 | | -0.632772 | | 2 3 | 2 1 | 47 | | 0.254083 | | 3 2 | 1 1 | 31 | | 0.632772 | | 3 2 | 2 1 | 32 | | -0.254083 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | 3287 | 0.009573 | | 3 2 1 1 | 3 1 5 3 | 63 31 | 3303 | 0.007590 | | 3 2 1 1 | 1 2 3 4 | 31 47 | 4999 | -0.009573 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.017703 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.010463 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.017703 | | 3 2 1 1 | 1 3 3 5 | 31 63 | 6727 | -0.007590 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.010463 | | 4 2 2 1 | 4 1 1 3 | 79 31 | 3319 | 0.011801 | | 4 2 2 1 | 4 1 1 5 | 79 61 | 6559 | 0.023644 | | 4 2 2 1 | 6 1 1 5 | 81 61 | 6561 | -0.007746 | | 4 2 2 1 | 4 2 1 5 | 79 62 | 6667 | -0.013354 | | 4 2 2 1 | 4 3 1 5 | 79 63 | 6775 | -0.009102 | | 1 2 3 1 | 2 1 1 3 | 83 31 | 3323 | 0.012962 | | 1 2 3 1 | 22 1 1 3 | 103 31 | 3343 | 0.011801 | | 1 2 3 1 | 23 1 1 3 | 104 31 | 3344 | 0.012962 | | 1 2 3 1 | 2 1 1 4 | 83 46 | 4943 | -0.008870 | | 1 2 3 1 | 23 1 1 4 | 104 46 | 4964 | -0.008870 | | 1 2 3 1 | 22 1 1 5 | 103 61 | 6583 | 0.023644 | | 1 2 3 1 | 22 2 1 5 | 103 62 | 6691 | -0.013354 | | 1 2 3 1 | 22 3 1 5 | 103 63 | 6799 | -0.009102 | | 3 1 1 2 | 1 1 3 1 | 31 76 | 8131 | -0.011801 | | 3 1 1 2 | 1 1 5 1 | 61 76 | 8161 | -0.023644 | | 3 1 1 2 | 2 1 5 1 | 62 76 | 8162 | 0.013354 | | 3 1 1 2 | 3 1 5 1 | 63 76 | 8163 | 0.009102 | | 3 1 1 2 | 1 2 3 1 | 31 77 | 8239 | -0.012962 | | 3 1 1 2 | 1 2 4 1 | 46 77 | 8254 | 0.008870 | | 3 1 1 2 | 1 10 3 1 | 31 85 | 9103 | 0.011801 | | 3 1 1 2 | 1 10 5 1 | 61 85 | 9133 | 0.023644 | | 3 1 1 2 | 2 10 5 1 | 62 85 | 9134 | -0.013354 | | 3 1 1 2 | 3 10 5 1 | 63 85 | 9135 | -0.009102 | | 3 1 1 2 | 1 12 5 1 | 61 87 | 9349 | 0.007746 | | 3 1 1 2 | 1 14 3 1 | 31 89 | 9535 | 0.012962 | | 3 1 1 2 | 1 14 4 1 | 46 89 | 9550 | -0.008870 | | 4 1 1 1 | 4 15 3 3 | 16 69 | 15760 | -0.016574 | | 4 1 1 1 | 5 15 3 3 | 17 69 | 15761 | 0.008481 | | 4 1 1 1 | 5 3 5 4 | 29 84 | 16673 | -0.009206 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.007957 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.020985 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.008446 | | 4 1 1 1 | 4 4 4 4 | 22 85 | 16726 | 0.016574 | | 4 1 1 1 | 5 4 4 4 | 23 85 | 16727 | 0.015006 | | 4 1 1 1 | 1 4 5 4 | 25 85 | 16729 | -0.012621 | | 4 1 1 1 | 4 4 5 4 | 28 85 | 16732 | -0.009147 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.037044 | | 4 1 1 1 | 2 5 1 4 | 2 86 | 16766 | -0.008484 | | 4 1 1 1 | 3 5 1 4 | 3 86 | 16767 | -0.023917 | | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | -0.012565 | | 4 1 1 1 | 5 7 1 4 | 5 88 | 16889 | 0.013888 | | 4 1 1 1 | 1 7 2 4 | 7 88 | 16891 | -0.008481 | | 4 1 1 1 | 4 7 2 4 | 10 88 | 16894 | -0.007628 | | 4 1 1 1 | 1 18 2 5 | 7 126 | 19171 | -0.011969 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | -0.018465 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.037044 | | 4 1 1 1 | 2 19 1 5 | 2 127 | 19226 | 0.008484 | | 4 1 1 1 | 3 19 1 5 | 3 127 | 19227 | 0.023917 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.037044 | | 4 1 1 1 | 6 19 3 5 | 18 127 | 19242 | 0.029532 | | 4 1 1 1 | 3 19 4 5 | 21 127 | 19245 | 0.010478 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | 0.012565 | | 4 1 1 1 | 2 21 4 5 | 20 129 | 19364 | -0.013889 | | 4 1 1 1 | 4 21 4 5 | 22 129 | 19366 | -0.008481 | | 4 1 1 1 | 1 21 5 5 | 25 129 | 19369 | 0.007628 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.015773 | | 4 1 1 1 | 2 22 1 5 | 2 130 | 19406 | -0.012785 | | 4 1 1 1 | 3 22 1 5 | 3 130 | 19407 | -0.013224 | | 4 1 1 1 | 4 24 1 5 | 4 132 | 19528 | 0.007841 | | 4 1 1 1 | 5 24 1 5 | 5 132 | 19529 | -0.009855 | | 3 1 2 1 | 1 15 1 3 | 31 69 | 15775 | 0.016574 | | 3 1 2 1 | 2 15 1 3 | 32 69 | 15776 | -0.008481 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.015773 | | 3 1 2 1 | 2 7 1 4 | 32 88 | 16916 | 0.012785 | | 3 1 2 1 | 3 7 1 4 | 33 88 | 16917 | 0.013224 | | 3 1 2 1 | 2 10 1 4 | 32 91 | 17096 | 0.009671 | | 3 1 2 1 | 8 12 1 4 | 38 93 | 17222 | -0.007500 | | 3 1 2 1 | 14 17 1 5 | 44 125 | 19148 | 0.009206 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.007957 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.020985 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.008446 | | 3 1 2 1 | 7 18 1 5 | 37 126 | 19201 | 0.016574 | | 3 1 2 1 | 8 18 1 5 | 38 126 | 19202 | -0.015006 | | 3 1 2 1 | 10 18 1 5 | 40 126 | 19204 | 0.012621 | | 3 1 2 1 | 13 18 1 5 | 43 126 | 19207 | 0.009147 | | 3 1 2 1 | 2 24 1 5 | 32 132 | 19556 | -0.009671 | | 2 1 3 1 | 7 3 1 4 | 52 84 | 16696 | 0.011969 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.018465 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.037044 | | 2 1 3 1 | 3 4 1 4 | 48 85 | 16752 | -0.029532 | | 2 1 3 1 | 6 4 1 4 | 51 85 | 16755 | -0.010478 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.012763 | | 2 1 3 1 | 2 7 1 4 | 47 88 | 16931 | 0.012785 | | 2 1 3 1 | 3 7 1 4 | 48 88 | 16932 | 0.009020 | | 2 1 3 1 | 4 9 1 4 | 49 90 | 17053 | -0.007841 | | 2 1 3 1 | 5 9 1 4 | 50 90 | 17054 | 0.009855 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.012763 | | 2 1 3 1 | 2 21 1 5 | 47 129 | 19391 | -0.012785 | | 2 1 3 1 | 3 21 1 5 | 48 129 | 19392 | -0.009020 | | 2 1 3 1 | 8 26 1 5 | 53 134 | 19697 | 0.007500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.007467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2016 % Double Excitation Contribution : 5.7984 % ||T1||/||T2|| : 4.0306 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 | 46 | | 0.630349 | | 2 3 | 2 1 | 47 | | -0.243436 | | 3 2 | 1 1 | 31 | | 0.630349 | | 3 2 | 2 1 | 32 | | -0.243436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.102359 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060704 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.060704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194115 Printed all double excitations greater than 0.048160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2038 % Double Excitation Contribution : 5.7962 % ||T1||/||T2|| : 4.0315 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 | 46 | | 0.247603 | | 2 3 | 2 1 | 47 | | 0.633268 | | 3 2 | 1 1 | 31 | | 0.247614 | | 3 2 | 2 1 | 32 | | 0.633296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.078224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.194117 Printed all double excitations greater than 0.048151 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.6065588279 16.5053053112 2 0.6295663920 17.1313729794 3 0.8357048403 22.7406854951 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.199137375371734 @@ 4 2 -112.176129811205513 @@ 4 3 -111.969991362961025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0877 % Double Excitation Contribution (+/-): 0.1729 % / 0.7394 % ||T1||/||T2|| : 10.4219 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 | 46 | | 0.626718 | | 2 3 | 2 1 | 47 | | -0.274089 | | 3 2 | 1 1 | 31 | | 0.626719 | | 3 2 | 2 1 | 32 | | -0.274089 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004636 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004636 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.007374 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.004445 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.007374 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.004445 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | -0.004130 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006237 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | -0.005694 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.006098 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004282 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005124 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005986 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006384 | | 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | 0.004303 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011255 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006350 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004368 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005986 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011255 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006350 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004368 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006384 | | 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | -0.004303 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.006098 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | 0.004130 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006237 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004282 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | 0.005694 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005124 | | 4 1 2 2 | 5 10 1 1 | 80 85 | (-) 9152 | -0.003871 | | 4 1 2 2 | 4 11 1 1 | 79 86 | (-) 9259 | -0.003871 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.004110 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.004562 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004915 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.004381 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.007012 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.009507 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004426 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.004159 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.008151 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.007987 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.007444 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.004615 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.005890 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004473 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.013159 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.008477 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.010685 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.005717 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004440 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.006724 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.003850 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.007256 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004288 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | -0.004000 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.003899 | | 4 1 1 1 | 4 7 2 4 | 10 88 | (-) 16894 | 0.003901 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004180 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.005541 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.005835 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.006239 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.008889 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.013159 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.010685 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.017716 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015152 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004811 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004440 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.006724 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.003850 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.007256 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004288 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | -0.004000 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.003899 | | 4 1 1 1 | 1 21 5 5 | 25 129 | (-) 19369 | 0.003901 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007442 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.004365 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.005973 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004283 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004936 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.005717 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004180 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007442 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.004365 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.005973 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.004110 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.004562 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004915 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.004381 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.007012 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.009507 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004426 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.004159 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.008151 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.007987 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.007444 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.004615 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.005890 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004473 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.008477 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.005541 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.005835 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.006239 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.008889 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.017716 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015153 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004811 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.006126 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.006735 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005125 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004283 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004936 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.006126 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.006735 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.003821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3262 % Double Excitation Contribution (+/-): 0.2004 % / 1.4734 % ||T1||/||T2|| : 7.6645 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 | 46 | | -0.637718 | | 2 3 | 2 1 | 47 | | 0.257861 | | 3 2 | 1 1 | 31 | | 0.637718 | | 3 2 | 2 1 | 32 | | -0.257861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.053180 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.031431 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.031430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3710 % Double Excitation Contribution (+/-): 0.2375 % / 1.3916 % ||T1||/||T2|| : 7.7708 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 | 46 | | 0.276682 | | 2 3 | 2 1 | 47 | | 0.640993 | | 3 2 | 1 1 | 31 | | 0.276673 | | 3 2 | 2 1 | 32 | | 0.640969 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.035966 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.035966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -112.8056962032440822 Iter. 1: Coupled cluster CC3 energy : -112.8166900463195361 Iter. 2: Coupled cluster CC3 energy : -112.8166375385771403 Iter. 3: Coupled cluster CC3 energy : -112.8169017130309015 Iter. 4: Coupled cluster CC3 energy : -112.8169372605332512 Iter. 5: Coupled cluster CC3 energy : -112.8169308824541872 Iter. 6: Coupled cluster CC3 energy : -112.8169316878590251 Iter. 7: Coupled cluster CC3 energy : -112.8169316832961897 CC3 energy converged to within 0.10D-07 is -112.816931683296 Final 2-norm of the CC vector function: 4.51490994D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4410905077 Total RSTAR energy: -112.8056962032 Total CC3 energy: -112.8169316833 +--------------------------------------------+ ! 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: 27462 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= 0.638807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4915027049 13.3744689434 2 0.5727071515 15.5841543404 3 0.6354416852 17.2912478391 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.325428978390377 @@ 1 2 -112.244224531754938 @@ 1 3 -112.181489998092417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1244 % Double Excitation Contribution : 5.8756 % ||T1||/||T2|| : 4.0024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.959287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078416 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.092335 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.050778 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.086865 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.086865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194035 Printed all double excitations greater than 0.048479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5777 % Double Excitation Contribution : 4.4223 % ||T1||/||T2|| : 4.6489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.957271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.047173 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.115536 | | 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.042575 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.048162 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.048162 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.044079 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.044079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7664 % Double Excitation Contribution : 6.2336 % ||T1||/||T2|| : 3.8784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.629448 | | 2 2 | 2 1 | 137 | | 0.240632 | | 3 3 | 1 1 | 151 | | 0.629448 | | 3 3 | 2 1 | 152 | | -0.240632 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.067857 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.075356 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.067857 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.075356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193666 Printed all double excitations greater than 0.049935 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= 0.635442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491506 13.374564 2 0.572709 15.584216 3 0.635445 17.291325 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.181487146692959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1244 % Double Excitation Contribution : 5.8756 % ||T1||/||T2|| : 4.0024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.959287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078416 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.092335 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.050778 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.086865 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.086865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194035 Printed all double excitations greater than 0.048479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5777 % Double Excitation Contribution : 4.4223 % ||T1||/||T2|| : 4.6489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.957270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.047173 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.115536 | | 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.042574 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.048162 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.048162 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.044079 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.044079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7664 % Double Excitation Contribution : 6.2336 % ||T1||/||T2|| : 3.8784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | -0.629448 | | 2 2 | 2 1 | 137 | | 0.240632 | | 3 3 | 1 1 | 151 | | 0.629448 | | 3 3 | 2 1 | 152 | | -0.240632 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.067857 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.075356 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.067857 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.075356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193666 Printed all double excitations greater than 0.049935 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= 0.572709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491621 13.377687 2 0.572784 15.586247 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.244147640360097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1484 % Double Excitation Contribution : 5.8516 % ||T1||/||T2|| : 4.0112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.959415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.078094 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.092137 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.050706 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.086657 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.086657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194060 Printed all double excitations greater than 0.048380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5902 % Double Excitation Contribution : 4.4098 % ||T1||/||T2|| : 4.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.957316 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.047103 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.115393 | | 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.042579 | | 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.048035 | | 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.048035 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.043960 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.043960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041999 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491757 13.381399 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491757 13.381395 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.325174439275571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1776 % Double Excitation Contribution : 5.8224 % ||T1||/||T2|| : 4.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.959562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077732 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.091914 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.050611 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.086411 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.086411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194090 Printed all double excitations greater than 0.048259 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.574134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4625824585 12.5875090062 2 0.5103327273 13.8868599179 3 0.5741811022 15.6242625781 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.354349224826763 @@ 1 2 -112.306598955982352 @@ 1 3 -112.242750581095123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6653 % Double Excitation Contribution (+/-): 0.2392 % / 1.0955 % ||T1||/||T2|| : 8.5980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.942919 | | 1 1 | 2 5 | 110 | | -0.272638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036435 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.024574 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040471 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1108 % Double Excitation Contribution (+/-): 0.1251 % / 0.7642 % ||T1||/||T2|| : 10.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.264855 | | 1 1 | 2 5 | 110 | | 0.944230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042229 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.025371 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.025328 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.025328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9949 % Double Excitation Contribution (+/-): 0.3481 % / 0.6571 % ||T1||/||T2|| : 9.9242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.612101 | | 2 2 | 2 1 | 137 | | -0.280267 | | 3 3 | 1 1 | 151 | | 0.612089 | | 3 3 | 2 1 | 152 | | -0.280262 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.028848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020051 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= 0.574181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462582 12.587508 2 0.510333 13.886860 3 0.574181 15.624263 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.242750551936439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6653 % Double Excitation Contribution (+/-): 0.2392 % / 1.0955 % ||T1||/||T2|| : 8.5980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.942919 | | 1 1 | 2 5 | 110 | | -0.272638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036435 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.024574 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040471 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1108 % Double Excitation Contribution (+/-): 0.1251 % / 0.7642 % ||T1||/||T2|| : 10.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.264855 | | 1 1 | 2 5 | 110 | | 0.944230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042229 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.025371 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.025328 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.025328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9949 % Double Excitation Contribution (+/-): 0.3481 % / 0.6571 % ||T1||/||T2|| : 9.9242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.612101 | | 2 2 | 2 1 | 137 | | -0.280267 | | 3 3 | 1 1 | 151 | | 0.612089 | | 3 3 | 2 1 | 152 | | -0.280262 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.028848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020051 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= 0.510333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462680 12.590164 2 0.510379 13.888113 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.306552902200650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6691 % Double Excitation Contribution (+/-): 0.2385 % / 1.0924 % ||T1||/||T2|| : 8.6103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.942918 | | 1 1 | 2 5 | 110 | | -0.272713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036359 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.024550 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040402 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1129 % Double Excitation Contribution (+/-): 0.1247 % / 0.7625 % ||T1||/||T2|| : 10.5700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.265217 | | 1 1 | 2 5 | 110 | | 0.944141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.042160 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.025361 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.025289 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.025289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018837 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462759 12.592318 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.354172486529677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6727 % Double Excitation Contribution (+/-): 0.2379 % / 1.0894 % ||T1||/||T2|| : 8.6221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.942943 | | 1 1 | 2 5 | 110 | | -0.272686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.036290 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.024531 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.040334 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.040334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023042 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.646409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4199530864 11.4275047853 2 0.6000125187 16.3271711774 3 0.6446141906 17.5408444081 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.396978596855803 @@ 2 2 -112.216919164585633 @@ 2 3 -112.172317492678232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0394 % Double Excitation Contribution : 5.9606 % ||T1||/||T2|| : 3.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.942009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078427 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088804 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.059053 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056139 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071771 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.064425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9806 % Double Excitation Contribution : 5.0194 % ||T1||/||T2|| : 4.3500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.931478 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058976 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.109053 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048904 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052823 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.065045 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.048264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6967 % Double Excitation Contribution : 7.3033 % ||T1||/||T2|| : 3.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.887027 | | 2 1 | 2 4 | 47 | | -0.268428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.112052 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054498 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.085232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192558 Printed all double excitations greater than 0.054049 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= 0.644614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419956 11.427575 2 0.600015 16.327237 3 0.644613 17.540809 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 -112.172318778514793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0394 % Double Excitation Contribution : 5.9606 % ||T1||/||T2|| : 3.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.942008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078427 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088804 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.059053 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056139 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071771 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.064425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9806 % Double Excitation Contribution : 5.0194 % ||T1||/||T2|| : 4.3500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.931476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058976 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.109053 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048903 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052823 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.065045 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.048264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6967 % Double Excitation Contribution : 7.3033 % ||T1||/||T2|| : 3.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.887024 | | 2 1 | 2 4 | 47 | | -0.268426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.112052 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054498 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.085232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192558 Printed all double excitations greater than 0.054049 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= 0.600015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420029 11.429570 2 0.600086 16.329168 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.216845768228751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0524 % Double Excitation Contribution : 5.9476 % ||T1||/||T2|| : 3.9766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.942066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078229 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088706 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.058956 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056097 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071683 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.064333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193961 Printed all double excitations greater than 0.048775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9946 % Double Excitation Contribution : 5.0054 % ||T1||/||T2|| : 4.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.931530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058766 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.108854 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048808 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052787 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.064959 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.048194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044746 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420306 11.437105 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420306 11.437096 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 -112.396626139244290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1008 % Double Excitation Contribution : 5.8992 % ||T1||/||T2|| : 3.9939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.942298 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077540 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088377 | | 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.058603 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.055953 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071305 | | 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.063987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048577 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.602795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3351335455 9.1194476677 2 0.5670346134 15.4297967245 3 0.6022002663 16.3867028183 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.481798137815190 @@ 2 2 -112.249897069934946 @@ 2 3 -112.214731416970906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0919 % Double Excitation Contribution (+/-): 0.1368 % / 0.7713 % ||T1||/||T2|| : 10.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.907372 | | 2 1 | 2 5 | 62 | | -0.368067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025469 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030731 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.021907 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6934 % Double Excitation Contribution (+/-): 0.2014 % / 1.1052 % ||T1||/||T2|| : 8.6910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.378550 | | 2 1 | 2 5 | 62 | | 0.904648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035342 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035414 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023951 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.022986 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.039634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1147 % Double Excitation Contribution (+/-): 0.4264 % / 1.4589 % ||T1||/||T2|| : 7.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.887792 | | 2 1 | 2 4 | 47 | | -0.380417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.032311 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.030023 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027462 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= 0.602200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335134 9.119461 2 0.567035 15.429804 3 0.602199 16.386655 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.214733181211230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0919 % Double Excitation Contribution (+/-): 0.1368 % / 0.7713 % ||T1||/||T2|| : 10.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.907372 | | 2 1 | 2 5 | 62 | | -0.368067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025469 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030731 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.021907 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6934 % Double Excitation Contribution (+/-): 0.2014 % / 1.1052 % ||T1||/||T2|| : 8.6910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.378549 | | 2 1 | 2 5 | 62 | | 0.904648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035342 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035414 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023951 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.022986 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.039633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1147 % Double Excitation Contribution (+/-): 0.4264 % / 1.4589 % ||T1||/||T2|| : 7.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.887792 | | 2 1 | 2 4 | 47 | | -0.380417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.032311 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.030023 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027462 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= 0.567035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335182 9.120772 2 0.567082 15.431086 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.249849679262724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0929 % Double Excitation Contribution (+/-): 0.1366 % / 0.7704 % ||T1||/||T2|| : 10.4519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.907371 | | 2 1 | 2 5 | 62 | | -0.368081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025435 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030709 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.021892 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6953 % Double Excitation Contribution (+/-): 0.2010 % / 1.1036 % ||T1||/||T2|| : 8.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.378532 | | 2 1 | 2 5 | 62 | | 0.904666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035307 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035394 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023941 | | 2 1 1 1 | 5 14 5 4 | 65 95 | (-) 10217 | -0.022966 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.039594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022844 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335479 9.128847 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335479 9.128841 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 -112.481452924819720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1004 % Double Excitation Contribution (+/-): 0.1358 % / 0.7638 % ||T1||/||T2|| : 10.4957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.907404 | | 2 1 | 2 5 | 62 | | -0.368095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025186 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030553 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.021763 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.026365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018970 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.646409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4199530864 11.4275047853 2 0.6000125187 16.3271711774 3 0.6446141906 17.5408444081 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.396978596855789 @@ 3 2 -112.216919164585633 @@ 3 3 -112.172317492678218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0394 % Double Excitation Contribution : 5.9606 % ||T1||/||T2|| : 3.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.942009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078427 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088804 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071771 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.064425 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056139 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.059053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9806 % Double Excitation Contribution : 5.0194 % ||T1||/||T2|| : 4.3500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.931478 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058976 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.109053 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048904 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052823 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.048264 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.065045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6967 % Double Excitation Contribution : 7.3033 % ||T1||/||T2|| : 3.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.887027 | | 3 1 | 2 4 | 47 | | -0.268428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.085232 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.112052 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192558 Printed all double excitations greater than 0.054049 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= 0.644614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419956 11.427575 2 0.600015 16.327237 3 0.644613 17.540809 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 -112.172318778514793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0394 % Double Excitation Contribution : 5.9606 % ||T1||/||T2|| : 3.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.942008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078427 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088804 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071771 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.064425 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056139 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.059053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9806 % Double Excitation Contribution : 5.0194 % ||T1||/||T2|| : 4.3500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.931476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058976 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.109053 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048903 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052823 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.048264 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.065045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6967 % Double Excitation Contribution : 7.3033 % ||T1||/||T2|| : 3.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.887024 | | 3 1 | 2 4 | 47 | | -0.268426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.085232 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.112052 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192558 Printed all double excitations greater than 0.054049 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= 0.600015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420029 11.429570 2 0.600086 16.329168 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.216845768228751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0524 % Double Excitation Contribution : 5.9476 % ||T1||/||T2|| : 3.9766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.942066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078229 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088706 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071683 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.064333 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.056097 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.058956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193961 Printed all double excitations greater than 0.048775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9946 % Double Excitation Contribution : 5.0054 % ||T1||/||T2|| : 4.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.931530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058766 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.108854 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.048808 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.052787 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.048194 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.064959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.194930 Printed all double excitations greater than 0.044746 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420306 11.437105 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420306 11.437096 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 -112.396626139244276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1008 % Double Excitation Contribution : 5.8992 % ||T1||/||T2|| : 3.9939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.942298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077540 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.088377 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071305 | | 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.063987 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.055953 | | 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.058603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048577 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.602795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3351335455 9.1194476677 2 0.5670346134 15.4297967245 3 0.6022002663 16.3867028183 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.481798137815176 @@ 3 2 -112.249897069934931 @@ 3 3 -112.214731416970906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0919 % Double Excitation Contribution (+/-): 0.1368 % / 0.7713 % ||T1||/||T2|| : 10.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.907372 | | 3 1 | 2 5 | 62 | | -0.368067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025469 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030731 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.021907 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6934 % Double Excitation Contribution (+/-): 0.2014 % / 1.1052 % ||T1||/||T2|| : 8.6910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.378550 | | 3 1 | 2 5 | 62 | | 0.904648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.039634 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035342 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035414 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023951 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.022986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1147 % Double Excitation Contribution (+/-): 0.4264 % / 1.4589 % ||T1||/||T2|| : 7.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.887792 | | 3 1 | 2 4 | 47 | | -0.380417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042534 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.032311 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.030023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027462 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= 0.602200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335134 9.119461 2 0.567035 15.429804 3 0.602199 16.386655 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.214733181211230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0919 % Double Excitation Contribution (+/-): 0.1368 % / 0.7713 % ||T1||/||T2|| : 10.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.907372 | | 3 1 | 2 5 | 62 | | -0.368067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025469 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030731 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.021907 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6934 % Double Excitation Contribution (+/-): 0.2014 % / 1.1052 % ||T1||/||T2|| : 8.6910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.378549 | | 3 1 | 2 5 | 62 | | 0.904648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.039633 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035342 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035414 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023951 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.022986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1147 % Double Excitation Contribution (+/-): 0.4264 % / 1.4589 % ||T1||/||T2|| : 7.2139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.887792 | | 3 1 | 2 4 | 47 | | -0.380417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042534 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.032311 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.030023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027462 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= 0.567035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335182 9.120772 2 0.567082 15.431086 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.249849679262709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0929 % Double Excitation Contribution (+/-): 0.1366 % / 0.7704 % ||T1||/||T2|| : 10.4519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.907371 | | 3 1 | 2 5 | 62 | | -0.368081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025435 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030709 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.021892 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6953 % Double Excitation Contribution (+/-): 0.2010 % / 1.1036 % ||T1||/||T2|| : 8.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.378532 | | 3 1 | 2 5 | 62 | | 0.904666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.039594 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.035307 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.035394 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.023941 | | 3 1 1 1 | 5 14 4 4 | 50 95 | (-) 10202 | -0.022966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022844 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335479 9.128847 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335479 9.128841 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 -112.481452924819706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1004 % Double Excitation Contribution (+/-): 0.1358 % / 0.7638 % ||T1||/||T2|| : 10.4957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.907404 | | 3 1 | 2 5 | 62 | | -0.368095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025186 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030553 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.021763 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.026365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018970 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.846597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6340802275 17.2542006896 2 0.6350514196 17.2806281706 3 0.8428882906 22.9361571227 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.182851455827688 @@ 4 2 -112.181880263742755 @@ 4 3 -111.974043392655233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7971 % Double Excitation Contribution : 4.2029 % ||T1||/||T2|| : 4.7742 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 | 46 | | -0.631234 | | 2 3 | 2 1 | 47 | | 0.250846 | | 3 2 | 1 1 | 31 | | 0.631234 | | 3 2 | 2 1 | 32 | | -0.250846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.043976 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043976 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.043976 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.043976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195752 Printed all double excitations greater than 0.041002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1218 % Double Excitation Contribution : 7.8782 % ||T1||/||T2|| : 3.4195 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 | 46 | | 0.623885 | | 2 3 | 2 1 | 47 | | -0.238461 | | 3 2 | 1 1 | 31 | | 0.623885 | | 3 2 | 2 1 | 32 | | -0.238461 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.137779 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.075956 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.075956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191960 Printed all double excitations greater than 0.056136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7185 % Double Excitation Contribution : 10.2815 % ||T1||/||T2|| : 2.9540 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 | 46 | | 0.258878 | | 2 3 | 2 1 | 47 | | 0.602284 | | 3 2 | 1 1 | 31 | | 0.258878 | | 3 2 | 2 1 | 32 | | 0.602286 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.093863 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101712 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101712 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.102243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.189440 Printed all double excitations greater than 0.064130 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= 0.842888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634082 17.254252 2 0.635058 17.280794 3 0.842892 22.936269 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.974039268253819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7971 % Double Excitation Contribution : 4.2029 % ||T1||/||T2|| : 4.7742 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 | 46 | | -0.631234 | | 2 3 | 2 1 | 47 | | 0.250846 | | 3 2 | 1 1 | 31 | | 0.631234 | | 3 2 | 2 1 | 32 | | -0.250846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.043976 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043976 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.043976 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.043976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.195752 Printed all double excitations greater than 0.041002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1219 % Double Excitation Contribution : 7.8781 % ||T1||/||T2|| : 3.4196 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 | 46 | | 0.623889 | | 2 3 | 2 1 | 47 | | -0.238452 | | 3 2 | 1 1 | 31 | | 0.623889 | | 3 2 | 2 1 | 32 | | -0.238452 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.137777 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.075954 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.075954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191960 Printed all double excitations greater than 0.056136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7183 % Double Excitation Contribution : 10.2817 % ||T1||/||T2|| : 2.9540 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 | 46 | | 0.258858 | | 2 3 | 2 1 | 47 | | 0.602292 | | 3 2 | 1 1 | 31 | | 0.258858 | | 3 2 | 2 1 | 32 | | 0.602293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.093868 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101715 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101715 | | 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.102244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.189439 Printed all double excitations greater than 0.064130 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= 0.635058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634264 17.259210 2 0.635448 17.291432 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= 0.635448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634264 17.259205 2 0.635448 17.291417 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.181483784536383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8468 % Double Excitation Contribution : 4.1532 % ||T1||/||T2|| : 4.8040 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 | 46 | | -0.631423 | | 2 3 | 2 1 | 47 | | 0.250904 | | 3 2 | 1 1 | 31 | | 0.631423 | | 3 2 | 2 1 | 32 | | -0.250904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.043460 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043460 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.043460 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.043460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3016 % Double Excitation Contribution : 7.6984 % ||T1||/||T2|| : 3.4626 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 | 46 | | 0.624504 | | 2 3 | 2 1 | 47 | | -0.238771 | | 3 2 | 1 1 | 31 | | 0.624504 | | 3 2 | 2 1 | 32 | | -0.238771 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.134604 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.074746 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.074746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192147 Printed all double excitations greater than 0.055492 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634265 17.259221 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.182666978822908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8468 % Double Excitation Contribution : 4.1532 % ||T1||/||T2|| : 4.8040 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 | 46 | | -0.631423 | | 2 3 | 2 1 | 47 | | 0.250904 | | 3 2 | 1 1 | 31 | | 0.631423 | | 3 2 | 2 1 | 32 | | -0.250904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.043460 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043460 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.043460 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.043460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040759 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.835705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059811964 16.4895871603 2 0.6256048276 17.0235733279 3 0.8330880950 22.6694802325 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.210950486856930 @@ 4 2 -112.191326855679293 @@ 4 3 -111.983843588343831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9009 % Double Excitation Contribution (+/-): 0.2087 % / 0.8904 % ||T1||/||T2|| : 9.4861 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 | 46 | | 0.627439 | | 2 3 | 2 1 | 47 | | -0.270916 | | 3 2 | 1 1 | 31 | | 0.627439 | | 3 2 | 2 1 | 32 | | -0.270916 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.021024 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.021024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6649 % Double Excitation Contribution (+/-): 0.2470 % / 2.0880 % ||T1||/||T2|| : 6.4673 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 | 46 | | -0.636337 | | 2 3 | 2 1 | 47 | | 0.254644 | | 3 2 | 1 1 | 31 | | 0.636337 | | 3 2 | 2 1 | 32 | | -0.254644 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.073377 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.040187 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.040187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197651 Printed all double excitations greater than 0.030562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7490 % Double Excitation Contribution (+/-): 0.3109 % / 1.9402 % ||T1||/||T2|| : 6.5897 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 | 46 | | 0.273994 | | 2 3 | 2 1 | 47 | | 0.639739 | | 3 2 | 1 1 | 31 | | 0.273988 | | 3 2 | 2 1 | 32 | | 0.639725 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.045604 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.045603 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.031585 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.031585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030007 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= 0.833088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605979 16.489538 2 0.625605 17.023565 3 0.833084 22.669362 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.983847933713207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9009 % Double Excitation Contribution (+/-): 0.2087 % / 0.8904 % ||T1||/||T2|| : 9.4861 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 | 46 | | 0.627439 | | 2 3 | 2 1 | 47 | | -0.270915 | | 3 2 | 1 1 | 31 | | 0.627439 | | 3 2 | 2 1 | 32 | | -0.270915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.021024 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.021024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6649 % Double Excitation Contribution (+/-): 0.2470 % / 2.0880 % ||T1||/||T2|| : 6.4673 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 | 46 | | -0.636337 | | 2 3 | 2 1 | 47 | | 0.254644 | | 3 2 | 1 1 | 31 | | 0.636337 | | 3 2 | 2 1 | 32 | | -0.254644 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.073377 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.040187 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.040187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197651 Printed all double excitations greater than 0.030562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7490 % Double Excitation Contribution (+/-): 0.3109 % / 1.9402 % ||T1||/||T2|| : 6.5897 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 | 46 | | 0.273989 | | 2 3 | 2 1 | 47 | | 0.639741 | | 3 2 | 1 1 | 31 | | 0.273983 | | 3 2 | 2 1 | 32 | | 0.639727 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.045604 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.045603 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.031584 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.031585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197736 Printed all double excitations greater than 0.030007 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= 0.625605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606087 16.492469 2 0.626019 17.034844 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= 0.626019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606087 16.492476 2 0.626019 17.034845 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 -112.190912621561750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9137 % Double Excitation Contribution (+/-): 0.2063 % / 0.8801 % ||T1||/||T2|| : 9.5422 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 | 46 | | 0.627478 | | 2 3 | 2 1 | 47 | | -0.270979 | | 3 2 | 1 1 | 31 | | 0.627478 | | 3 2 | 2 1 | 32 | | -0.270979 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005252 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005252 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.007998 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.005108 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.007998 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.005108 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | -0.004547 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006689 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | -0.006248 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.006682 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004553 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005291 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006477 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006668 | | 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | 0.004544 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.012385 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006860 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004680 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006477 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.012385 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006860 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004680 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006668 | | 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | -0.004544 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.006682 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | 0.004547 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006689 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004553 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | 0.006248 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005291 | | 4 1 2 2 | 5 10 1 1 | 80 85 | (-) 9152 | -0.004192 | | 4 1 2 2 | 4 11 1 1 | 79 86 | (-) 9259 | -0.004192 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.004456 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.004786 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005552 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.005052 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.008715 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.011747 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004937 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.004664 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.009012 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.008595 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.008143 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005125 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.006584 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004628 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.015570 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009423 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011785 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006215 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004916 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007569 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.004210 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.007673 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004661 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | -0.004203 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.004180 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004644 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.006614 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006661 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.007262 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.010107 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.015570 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011785 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.020781 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016550 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004968 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004916 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007569 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.004210 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.007673 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004661 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | -0.004203 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.004180 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.008395 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.004866 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006398 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004758 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.005272 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006215 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004644 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.008395 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.004866 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006398 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.004456 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.004786 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005552 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.005052 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008715 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.011747 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004937 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.004664 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.009012 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.008595 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.008143 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005125 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.006584 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004628 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009423 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.006614 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006661 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.007262 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.010107 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.020781 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016550 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004968 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.006931 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.007494 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005490 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004758 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.005272 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.006931 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.007494 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.004169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7226 % Double Excitation Contribution (+/-): 0.2438 % / 2.0336 % ||T1||/||T2|| : 6.5506 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 | 46 | | -0.636504 | | 2 3 | 2 1 | 47 | | 0.254830 | | 3 2 | 1 1 | 31 | | 0.636504 | | 3 2 | 2 1 | 32 | | -0.254830 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.071564 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.039496 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.039496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030182 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606098 16.492752 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 -112.210834178438432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9146 % Double Excitation Contribution (+/-): 0.2060 % / 0.8794 % ||T1||/||T2|| : 9.5463 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 | 46 | | 0.627479 | | 2 3 | 2 1 | 47 | | -0.270989 | | 3 2 | 1 1 | 31 | | 0.627479 | | 3 2 | 2 1 | 32 | | -0.270989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.005248 | | 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.005248 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.007993 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.005105 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.007993 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.005105 | | 4 2 2 1 | 3 1 1 4 | 78 46 | (-) 4938 | -0.004545 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006688 | | 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | -0.006246 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.006680 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.004553 | | 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.005291 | | 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.006474 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.006667 | | 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | 0.004543 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.012381 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.006859 | | 1 2 3 1 | 22 3 1 5 | 103 63 | (-) 6799 | 0.004680 | | 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.006474 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.012381 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.006859 | | 3 1 1 2 | 3 1 5 1 | 63 76 | (-) 8163 | -0.004680 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.006667 | | 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | -0.004543 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.006680 | | 3 1 1 2 | 1 9 4 1 | 46 84 | (-) 9010 | 0.004545 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.006688 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.004553 | | 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | 0.006246 | | 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.005291 | | 4 1 2 2 | 5 10 1 1 | 80 85 | (-) 9152 | -0.004190 | | 4 1 2 2 | 4 11 1 1 | 79 86 | (-) 9259 | -0.004190 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.004452 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.004784 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.005549 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.005049 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.008708 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.011736 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.004935 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.004662 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.009009 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.008592 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.008140 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005122 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.006581 | | 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | 0.004628 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.015556 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009414 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.011779 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.006211 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.004914 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007565 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.004208 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.007672 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.004661 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | -0.004202 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.004179 | | 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | 0.004638 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.006608 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006654 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.007255 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.010098 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.015556 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.011779 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.020765 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.016544 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.004968 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.004914 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007565 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.004208 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.007672 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.004661 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | -0.004202 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.004179 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.008394 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.004863 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006396 | | 4 1 1 1 | 4 24 1 5 | 4 132 | (-) 19528 | 0.004756 | | 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.005269 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.006211 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | 0.004638 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.008394 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.004863 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006396 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.004452 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.004784 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.005549 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.005049 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008708 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.011736 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004935 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.004662 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.009009 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.008592 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.008140 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005122 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.006581 | | 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | 0.004628 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009414 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.006608 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006654 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.007255 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.010098 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.020765 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.016544 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.004968 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.006931 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.007491 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005489 | | 2 1 3 1 | 4 9 1 4 | 49 90 | (-) 17053 | 0.004756 | | 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.005269 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.006931 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.007491 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.004167 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4410905077 Total MP2 energy: -112.7946294383 Total CC2 energy: -112.7969767766 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4973552 | 13.53372 | 109156.840 | 96.67 | | ^1A1 | 2 | 0.5810585 | 15.81141 | 127527.591 | 97.81 | | ^1A1 | 3 | 0.6488019 | 17.65480 | 142395.558 | 97.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4668377 | 12.70330 | 102459.029 | 99.20 | | ^3A1 | 2 | 0.5122789 | 13.93982 | 112432.220 | 99.49 | | ^3A1 | 3 | 0.5806806 | 15.80112 | 127444.662 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4266658 | 11.61017 | 93642.321 | 96.74 | | ^1B1 | 2 | 0.6050860 | 16.46523 | 132801.032 | 97.32 | | ^1B1 | 3 | 0.6435886 | 17.51294 | 141251.370 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3370723 | 9.17220 | 73978.812 | 99.46 | | ^3B1 | 2 | 0.5726080 | 15.58146 | 125672.929 | 99.30 | | ^3B1 | 3 | 0.6012024 | 16.35955 | 131948.683 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4266658 | 11.61017 | 93642.321 | 96.74 | | ^1B2 | 2 | 0.6050860 | 16.46523 | 132801.032 | 97.32 | | ^1B2 | 3 | 0.6435886 | 17.51294 | 141251.370 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3370723 | 9.17220 | 73978.812 | 99.46 | | ^3B2 | 2 | 0.5726080 | 15.58146 | 125672.929 | 99.30 | | ^3B2 | 3 | 0.6012024 | 16.35955 | 131948.683 | 98.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6407902 | 17.43679 | 140637.186 | 97.36 | | ^1A2 | 2 | 0.6488018 | 17.65479 | 142395.529 | 96.95 | | ^1A2 | 3 | 0.8545368 | 23.25313 | 187549.138 | 96.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6117428 | 16.64637 | 134262.023 | 99.25 | | ^3A2 | 2 | 0.6402136 | 17.42110 | 140510.637 | 99.05 | | ^3A2 | 3 | 0.8428579 | 22.93533 | 184985.927 | 98.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2996216147 2 ^1A1 -112.2159183121 3 ^1A1 -112.1481748710 1 ^3A1 -112.3301390883 2 ^3A1 -112.2846978827 3 ^3A1 -112.2162961641 1 ^1B1 -112.3703109655 2 ^1B1 -112.1918907469 3 ^1B1 -112.1533881736 1 ^3B1 -112.4599045066 2 ^3B1 -112.2243687754 3 ^3B1 -112.1957743366 1 ^1B2 -112.3703109655 2 ^1B2 -112.1918907469 3 ^1B2 -112.1533881736 1 ^3B2 -112.4599045066 2 ^3B2 -112.2243687754 3 ^3B2 -112.1957743366 1 ^1A2 -112.1561866005 2 ^1A2 -112.1481750025 3 ^1A2 -111.9424400202 1 ^3A2 -112.1852339841 2 ^3A2 -112.1567632042 3 ^3A2 -111.9541188699 Total SCF energy: -112.4410905077 Total RSTAR energy: -112.7969767766 Total CCSD energy: -112.8056962032 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4951258 | 13.47306 | 108667.544 | 95.19 | | ^1A1 | 2 | 0.5756286 | 15.66365 | 126335.869 | 96.19 | | ^1A1 | 3 | 0.6388067 | 17.38281 | 140201.857 | 95.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4657426 | 12.67350 | 102218.694 | 98.90 | | ^3A1 | 2 | 0.5117359 | 13.92504 | 112313.036 | 99.25 | | ^3A1 | 3 | 0.5741336 | 15.62297 | 126007.754 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4226536 | 11.50099 | 92761.749 | 95.00 | | ^1B1 | 2 | 0.6026141 | 16.39796 | 132258.509 | 95.89 | | ^1B1 | 3 | 0.6464086 | 17.58967 | 141870.298 | 94.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3365101 | 9.15691 | 73855.432 | 99.23 | | ^3B1 | 2 | 0.5692523 | 15.49014 | 124936.431 | 98.91 | | ^3B1 | 3 | 0.6027953 | 16.40289 | 132298.278 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4226536 | 11.50099 | 92761.749 | 95.00 | | ^1B2 | 2 | 0.6026141 | 16.39796 | 132258.509 | 95.89 | | ^1B2 | 3 | 0.6464086 | 17.58967 | 141870.298 | 94.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3365101 | 9.15691 | 73855.432 | 99.23 | | ^3B2 | 2 | 0.5692523 | 15.49014 | 124936.431 | 98.91 | | ^3B2 | 3 | 0.6027953 | 16.40289 | 132298.278 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6359983 | 17.30639 | 139585.497 | 96.51 | | ^1A2 | 2 | 0.6388066 | 17.38281 | 140201.842 | 94.20 | | ^1A2 | 3 | 0.8465968 | 23.03707 | 185806.527 | 94.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6065588 | 16.50531 | 133124.274 | 99.09 | | ^3A2 | 2 | 0.6295664 | 17.13137 | 138173.851 | 98.33 | | ^3A2 | 3 | 0.8357048 | 22.74069 | 183416.010 | 98.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.3105704388 2 ^1A1 -112.2300676235 3 ^1A1 -112.1668895326 1 ^3A1 -112.3399535587 2 ^3A1 -112.2939603516 3 ^3A1 -112.2315626252 1 ^1B1 -112.3830425726 2 ^1B1 -112.2030820889 3 ^1B1 -112.1592875585 1 ^3B1 -112.4691860907 2 ^3B1 -112.2364439335 3 ^3B1 -112.2029008893 1 ^1B2 -112.3830425726 2 ^1B2 -112.2030820889 3 ^1B2 -112.1592875585 1 ^3B2 -112.4691860907 2 ^3B2 -112.2364439335 3 ^3B2 -112.2029008893 1 ^1A2 -112.1696978765 2 ^1A2 -112.1668896030 3 ^1A2 -111.9590993646 1 ^3A2 -112.1991373754 2 ^3A2 -112.1761298112 3 ^3A2 -111.9699913630 Total SCF energy: -112.4410905077 Total RSTAR energy: -112.8056962032 Total CC3 energy: -112.8169316833 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4917572 | 13.38140 | 107928.239 | 94.18 | | ^1A1 | 2 | 0.5727840 | 15.58625 | 125711.566 | 95.59 | | ^1A1 | 3 | 0.6354445 | 17.29133 | 139463.954 | 93.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4627592 | 12.59232 | 101563.903 | 98.67 | | ^3A1 | 2 | 0.5103788 | 13.88811 | 112015.194 | 99.11 | | ^3A1 | 3 | 0.5741811 | 15.62426 | 126018.191 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4203055 | 11.43710 | 92246.403 | 94.10 | | ^1B1 | 2 | 0.6000859 | 16.32917 | 131703.634 | 94.99 | | ^1B1 | 3 | 0.6446129 | 17.54081 | 141476.178 | 92.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3354788 | 9.12884 | 73629.076 | 99.10 | | ^3B1 | 2 | 0.5670820 | 15.43109 | 124460.113 | 98.70 | | ^3B1 | 3 | 0.6021985 | 16.38665 | 132167.293 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4203055 | 11.43710 | 92246.403 | 94.10 | | ^1B2 | 2 | 0.6000859 | 16.32917 | 131703.634 | 94.99 | | ^1B2 | 3 | 0.6446129 | 17.54081 | 141476.178 | 92.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3354788 | 9.12884 | 73629.076 | 99.10 | | ^3B2 | 2 | 0.5670820 | 15.43109 | 124460.113 | 98.70 | | ^3B2 | 3 | 0.6021985 | 16.38665 | 132167.293 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6342647 | 17.25922 | 139205.011 | 95.85 | | ^1A2 | 2 | 0.6354479 | 17.29142 | 139464.692 | 92.30 | | ^1A2 | 3 | 0.8428924 | 22.93627 | 184993.500 | 89.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6060975 | 16.49275 | 133023.025 | 98.91 | | ^3A2 | 2 | 0.6260191 | 17.03485 | 137395.302 | 97.72 | | ^3A2 | 3 | 0.8330837 | 22.66936 | 182840.747 | 97.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.3251744393 2 ^1A1 -112.2441476404 3 ^1A1 -112.1814871467 1 ^3A1 -112.3541724865 2 ^3A1 -112.3065529022 3 ^3A1 -112.2427505519 1 ^1B1 -112.3966261392 2 ^1B1 -112.2168457682 3 ^1B1 -112.1723187785 1 ^3B1 -112.4814529248 2 ^3B1 -112.2498496793 3 ^3B1 -112.2147331812 1 ^1B2 -112.3966261392 2 ^1B2 -112.2168457682 3 ^1B2 -112.1723187785 1 ^3B2 -112.4814529248 2 ^3B2 -112.2498496793 3 ^3B2 -112.2147331812 1 ^1A2 -112.1826669788 2 ^1A2 -112.1814837845 3 ^1A2 -111.9740392683 1 ^3A2 -112.2108341784 2 ^3A2 -112.1909126216 3 ^3A2 -111.9838479337 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 18464.530 1856.585 Date and time (Linux) : Wed Oct 9 15:12:29 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 7 minutes 46 seconds Total wall time used in DALTON: 30 minutes 57 seconds Date and time (Linux) : Wed Oct 9 15:12:29 2019 Host name : nazare079.cluster