************************************************************************ *************** 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 14:43:35 2019 Host name : nazare062.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 2.900 ******************************************************************* *********** 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 1.24308290 Isotope 1 6 : 0.00000000 0.00000000 -1.65691710 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 -1.6569171044 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.146645 0.000000 1.000000 0.000000 IC 16.146645 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 31299.32 MHz ( 1.044033 cm-1) @ Nuclear repulsion energy : 16.551724137931 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 0.00316054 0.00803329 0.02679616 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 -20.682052 -11.340123 -1.412909 -0.805265 -0.516185 -0.248366 Huckel EWMO eigenvalues for symmetry : 2 -0.658336 -0.364764 Huckel EWMO eigenvalues for symmetry : 3 -0.658336 -0.364764 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:43:35 2019 Host name : nazare062.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 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.345342118 1.99D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.997902 @ MULPOP C 0.87; O -0.87; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.421621720 1.72D+00 -7.63D-02 5 1 1 0 Virial theorem: -V/T = 2.021362 @ MULPOP C -0.17; O 0.17; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.560689914 1.75D-01 -1.39D-01 5 1 1 0 Virial theorem: -V/T = 2.008376 @ MULPOP C 0.33; O -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.563882567 8.89D-02 -3.19D-03 5 1 1 0 Virial theorem: -V/T = 2.008880 @ MULPOP C 0.38; O -0.38; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -112.565115399 4.42D-02 -1.23D-03 5 1 1 0 Virial theorem: -V/T = 2.008888 @ MULPOP C 0.38; O -0.38; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.565818442 2.25D-02 -7.03D-04 5 1 1 0 Virial theorem: -V/T = 2.008804 @ MULPOP C 0.38; O -0.38; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -112.565992499 2.80D-03 -1.74D-04 5 1 1 0 Virial theorem: -V/T = 2.008783 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 8 -112.565994781 6.33D-04 -2.28D-06 5 1 1 0 Virial theorem: -V/T = 2.008767 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 9 -112.565994855 8.61D-05 -7.38D-08 5 1 1 0 Virial theorem: -V/T = 2.008765 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 10 -112.565994855 5.42D-06 -5.10D-10 5 1 1 0 Virial theorem: -V/T = 2.008765 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 11 -112.565994855 1.08D-06 -3.07D-12 5 1 1 0 Virial theorem: -V/T = 2.008765 @ MULPOP C 0.38; O -0.38; ----------------------------------------------------------------------------- @ 12 -112.565994855 3.87D-07 -5.68D-14 5 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -112.565994855226 3.87D-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 -20.64866939 -11.50446358 -1.29861347 -0.79755527 -0.54025369 0.22588576 0.27354739 0.44462196 0.67810336 0.80043771 0.98979982 1.15678044 1.27998562 1.75641141 2.08314355 2.53046639 2.69831597 2.92695862 3.17372935 3.20565093 3.48834106 4.14282441 5.10237290 5.62338130 5.69620637 2 B1 -0.50734502 0.01575858 0.40906216 0.79743595 0.92939788 1.76562902 2.05770366 2.86402260 3.04790066 3.34798365 3.61514665 3.82277419 5.56508235 5.90941888 7.02016475 7.26214247 3 B2 -0.50734502 0.01575858 0.40906216 0.79743595 0.92939788 1.76562902 2.05770366 2.86402260 3.04790066 3.34798365 3.61514665 3.82277419 5.56508235 5.90941888 7.02016475 7.26214247 4 A2 0.80043771 1.75641141 2.92695862 3.17372935 5.62338130 6.72560832 E(LUMO) : 0.01575858 au (symmetry 3) - E(HOMO) : -0.50734502 au (symmetry 3) ------------------------------------------ gap : 0.52310360 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.400 0.082 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.565994855226 @ Nuclear repulsion: 16.551724137931 @ Electronic energy: -129.117718993157 @ Final gradient norm: 0.000000387147 Date and time (Linux) : Wed Oct 9 14:43:35 2019 Host name : nazare062.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0005 0.9970 -0.0073 -0.0007 0.0050 0.0015 0.0013 2 C :s 0.0018 -0.0133 0.2775 0.8934 0.3407 0.3153 0.3894 3 C :s -0.0006 0.0036 -0.0011 0.0266 -0.0022 0.0395 0.9111 4 C :s 0.0007 -0.0007 -0.0529 -0.1307 0.1404 0.7584 -4.3308 5 C :pz -0.0007 0.0068 0.1718 -0.0355 -0.7008 0.4842 -0.1154 6 C :pz 0.0017 -0.0070 -0.0213 0.0081 0.0248 -0.1899 -0.2459 7 C :pz 0.0011 -0.0024 -0.0421 -0.0203 0.1101 1.3418 -0.0644 8 C :dxx -0.0001 0.0009 -0.0029 0.0020 0.0036 0.0148 0.1089 9 C :dyy -0.0001 0.0009 -0.0029 0.0020 0.0036 0.0148 0.1089 10 C :dzz -0.0000 0.0012 0.0081 0.0056 -0.0121 -0.0188 0.1106 11 C :dxx -0.0003 0.0020 -0.0060 0.0086 -0.0014 0.0133 0.6867 12 C :dyy -0.0003 0.0020 -0.0060 0.0086 -0.0014 0.0133 0.6867 13 C :dzz 0.0005 0.0012 0.0099 0.0155 -0.0205 0.0935 0.6803 14 C :fxxz -0.0002 0.0003 -0.0000 -0.0009 -0.0009 0.0190 0.0135 15 C :fyyz -0.0002 0.0003 -0.0000 -0.0009 -0.0009 0.0190 0.0135 16 C :fzzz 0.0001 0.0001 0.0031 0.0009 -0.0015 0.0220 0.0142 17 O :s 0.9958 0.0000 -0.0073 -0.0013 0.0018 0.0291 -0.0182 18 O :s -0.0156 0.0005 0.8758 -0.3721 0.1255 -0.2109 0.0442 19 O :s 0.0052 -0.0003 0.0025 -0.0028 -0.0020 0.0995 -0.0407 20 O :s -0.0017 0.0022 -0.0297 -0.0741 0.0823 -1.6397 0.6652 21 O :pz -0.0039 0.0004 -0.0756 -0.3668 0.6160 0.4753 0.0151 22 O :pz 0.0037 -0.0024 -0.0114 0.0113 -0.0176 -0.0992 0.1027 23 O :pz 0.0021 -0.0011 0.0136 0.0251 0.0150 0.6973 -0.1571 26 O :dzz 0.0013 -0.0000 0.0026 0.0027 -0.0038 0.0119 -0.0023 27 O :dxx 0.0025 -0.0002 -0.0002 -0.0018 0.0002 0.0975 -0.0444 28 O :dyy 0.0025 -0.0002 -0.0002 -0.0018 0.0002 0.0975 -0.0444 29 O :dzz 0.0020 0.0004 0.0078 0.0096 -0.0182 0.0606 -0.0173 Orbital 8 9 10 11 12 13 14 1 C :s 0.0467 0.0908 0.0000 0.0510 0.4161 0.4424 0.0000 2 C :s 0.4172 0.3335 0.0000 0.3279 2.2659 2.2442 0.0000 3 C :s 0.1363 0.1493 -0.0000 -0.1862 -1.0771 -0.8530 -0.0000 4 C :s -1.3121 -0.5412 0.0000 -2.1744 3.3138 0.2885 -0.0000 5 C :pz 0.6660 -0.1968 0.0000 0.2437 0.3622 -1.1049 0.0000 6 C :pz 0.8814 0.7684 -0.0000 -1.1075 -0.3152 0.9676 0.0000 7 C :pz -1.8177 -0.0239 0.0000 -1.5345 1.0587 -0.8294 0.0000 8 C :dxx 0.0108 0.0101 0.0136 -0.0212 -0.1411 -0.1235 -0.0079 9 C :dyy 0.0108 0.0101 -0.0136 -0.0212 -0.1411 -0.1235 0.0079 10 C :dzz 0.0240 0.0117 -0.0000 -0.0169 -0.1587 -0.0943 -0.0000 11 C :dxx 0.1662 0.0276 -0.5010 -0.1024 -1.2254 -0.5018 -0.0988 12 C :dyy 0.1662 0.0276 0.5010 -0.1024 -1.2254 -0.5018 0.0988 13 C :dzz -0.1104 0.4885 -0.0000 -0.3089 -0.3214 -1.5820 0.0000 14 C :fxxz -0.0511 -0.0480 -0.0035 0.0501 0.0277 -0.0793 0.0618 15 C :fyyz -0.0511 -0.0480 0.0035 0.0501 0.0277 -0.0793 -0.0618 16 C :fzzz -0.0759 -0.0148 0.0000 0.0444 0.0340 -0.1084 -0.0000 17 O :s -0.0388 0.0612 0.0000 -0.1715 0.0753 -0.0444 0.0000 18 O :s -0.2344 -0.0620 0.0000 -0.9119 0.3131 -0.0968 0.0000 19 O :s -0.1301 -0.4765 0.0000 -0.9683 0.3468 -0.1175 -0.0000 20 O :s 1.6618 1.3638 -0.0000 7.0657 -3.2767 2.4516 0.0000 21 O :pz 0.5148 -0.2781 0.0000 0.0493 0.1565 -0.0672 -0.0000 22 O :pz -0.0561 -0.6110 -0.0000 0.8931 0.3217 -0.9335 0.0000 23 O :pz -0.3408 1.4585 0.0000 -2.4280 0.3596 -0.5671 0.0000 24 O :dxx -0.0111 -0.0597 -0.0005 -0.0740 0.0250 -0.0031 -0.0076 25 O :dyy -0.0111 -0.0597 0.0005 -0.0740 0.0250 -0.0031 0.0076 26 O :dzz -0.0106 -0.0399 -0.0000 -0.0936 0.0354 -0.0233 -0.0000 27 O :dxx -0.1318 -0.3193 -0.0350 -0.7729 0.2668 -0.1289 0.4952 28 O :dyy -0.1318 -0.3193 0.0350 -0.7729 0.2668 -0.1289 -0.4952 29 O :dzz -0.0346 -0.4201 0.0000 -0.7763 0.2717 0.0192 -0.0000 30 O :fxxz 0.0093 0.0417 0.0013 -0.0551 -0.0226 0.0619 -0.0042 31 O :fyyz 0.0093 0.0417 -0.0013 -0.0551 -0.0226 0.0619 0.0042 32 O :fzzz -0.0004 0.0469 -0.0000 -0.0554 -0.0163 0.0501 -0.0000 Orbital 15 1 C :s -0.1378 2 C :s -0.7771 3 C :s 0.1102 4 C :s -0.0152 5 C :pz -3.4203 6 C :pz 4.8001 7 C :pz 0.5860 8 C :dxx -0.0166 9 C :dyy -0.0166 10 C :dzz 0.0795 11 C :dxx 0.1127 12 C :dyy 0.1127 13 C :dzz 0.1892 14 C :fxxz -0.2474 15 C :fyyz -0.2474 16 C :fzzz -0.3976 17 O :s -0.0935 18 O :s -0.4823 19 O :s -0.0531 20 O :s 0.5506 21 O :pz 0.0626 22 O :pz 0.3103 23 O :pz -0.1783 27 O :dxx -0.2261 28 O :dyy -0.2261 29 O :dzz 0.4022 30 O :fxxz -0.0191 31 O :fyyz -0.0191 32 O :fzzz -0.0226 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3368 -0.8233 -0.2390 -0.1567 0.0802 4.1076 2.0763 2 C :px 0.0131 0.1212 -1.6316 0.1998 0.0666 -6.1310 -3.4468 3 C :px -0.0066 -0.2903 1.4872 0.4135 -0.4648 -0.3743 -0.4011 4 C :dxz -0.0127 0.0039 -0.0070 -0.0016 0.0169 -0.0204 0.0832 5 C :dxz -0.0406 0.0174 -0.0282 -0.1677 -1.1047 0.2619 -0.5717 6 C :fxxx -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963 7 C :fxyy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963 8 C :fxzz -0.0071 -0.0060 0.1112 -0.0005 -0.0117 0.4035 0.3777 9 O :px -0.8305 0.4678 -0.0254 0.2820 0.1050 0.1863 -0.0508 10 O :px 0.0150 -0.0769 -0.0068 1.4230 -0.4100 -0.0469 -0.0568 11 O :px -0.0478 0.1597 -0.1114 -1.4770 0.8643 -0.3358 0.4091 12 O :dxz 0.0044 0.0030 -0.0001 -0.0031 0.0197 -0.0027 0.0001 13 O :dxz 0.0228 0.0085 0.0248 -0.0071 0.0629 0.3849 -0.9560 14 O :fxxx -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043 15 O :fxyy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043 16 O :fxzz -0.0040 0.0051 -0.0001 -0.0986 0.0329 0.0077 0.0079 Orbital 8 9 10 11 1 C :px -0.0000 -0.1851 -0.0784 0.0469 2 C :px 0.0000 0.2659 0.1845 2.1113 3 C :px -0.0000 0.1753 0.2773 -0.2534 4 C :dxz -0.0000 0.6813 -0.9858 0.0903 5 C :dxz 0.0000 -0.1803 0.7990 -0.3096 6 C :fxxx -0.2041 -0.0985 -0.0875 -0.2708 7 C :fxyy 0.6122 -0.0985 -0.0875 -0.2708 8 C :fxzz 0.0000 0.3417 0.2788 -0.7896 9 O :px -0.0000 -1.9960 -1.7157 -2.7566 10 O :px 0.0000 3.1271 2.6279 4.5307 11 O :px -0.0000 0.0892 -0.2221 0.4101 13 O :dxz 0.0000 0.4123 0.3452 -0.3792 14 O :fxxx -0.0029 -0.2394 -0.1770 -0.2995 15 O :fxyy 0.0087 -0.2394 -0.1770 -0.2995 16 O :fxzz -0.0000 -0.1638 -0.2009 -0.3960 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3368 -0.8233 -0.2390 -0.1567 0.0802 4.1076 2.0763 2 C :py 0.0131 0.1212 -1.6316 0.1998 0.0666 -6.1310 -3.4468 3 C :py -0.0066 -0.2903 1.4872 0.4135 -0.4648 -0.3743 -0.4011 4 C :dyz -0.0127 0.0039 -0.0070 -0.0016 0.0169 -0.0204 0.0832 5 C :dyz -0.0406 0.0174 -0.0282 -0.1677 -1.1047 0.2619 -0.5717 6 C :fxxy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963 7 C :fyyy -0.0003 -0.0103 0.1094 -0.0194 -0.0019 0.4265 0.1963 8 C :fyzz -0.0071 -0.0060 0.1112 -0.0005 -0.0117 0.4035 0.3777 9 O :py -0.8305 0.4678 -0.0254 0.2820 0.1050 0.1863 -0.0508 10 O :py 0.0150 -0.0769 -0.0068 1.4230 -0.4100 -0.0469 -0.0568 11 O :py -0.0478 0.1597 -0.1114 -1.4770 0.8643 -0.3358 0.4091 12 O :dyz 0.0044 0.0030 -0.0001 -0.0031 0.0197 -0.0027 0.0001 13 O :dyz 0.0228 0.0085 0.0248 -0.0071 0.0629 0.3849 -0.9560 14 O :fxxy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043 15 O :fyyy -0.0009 0.0059 0.0013 -0.0998 0.0260 0.0073 0.0043 16 O :fyzz -0.0040 0.0051 -0.0001 -0.0986 0.0329 0.0077 0.0079 Orbital 8 9 10 11 1 C :py -0.0000 -0.1851 -0.0784 0.0469 2 C :py 0.0000 0.2659 0.1845 2.1113 3 C :py -0.0000 0.1753 0.2773 -0.2534 4 C :dyz 0.0000 0.6813 -0.9858 0.0903 5 C :dyz -0.0000 -0.1803 0.7990 -0.3096 6 C :fxxy 0.6122 -0.0985 -0.0875 -0.2708 7 C :fyyy -0.2041 -0.0985 -0.0875 -0.2708 8 C :fyzz -0.0000 0.3417 0.2788 -0.7896 9 O :py -0.0000 -1.9960 -1.7157 -2.7566 10 O :py 0.0000 3.1271 2.6279 4.5307 11 O :py 0.0000 0.0892 -0.2221 0.4101 13 O :dyz 0.0000 0.4123 0.3452 -0.3792 14 O :fxxy 0.0087 -0.2394 -0.1770 -0.2995 15 O :fyyy -0.0029 -0.2394 -0.1770 -0.2995 16 O :fyzz -0.0000 -0.1638 -0.2009 -0.3960 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0273 -0.0157 0.1495 1.1721 -0.0207 0.0264 2 C :dxy -1.0020 -0.1976 -0.0475 -0.6138 0.0714 -0.0723 3 C :fxyz -0.0069 0.1235 0.9818 -0.1279 0.1599 -0.0766 4 O :dxy -0.0009 -0.0153 -0.0138 0.0063 -0.0638 -1.1656 5 O :dxy -0.0700 0.9905 -0.2304 0.0942 0.0036 0.6037 6 O :fxyz 0.0025 -0.0084 -0.0692 0.0090 1.0018 -0.0624 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:43:35 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -113.0187474002772205 Iter. 1: Coupled cluster CC2 energy : -113.0121614235193732 Iter. 2: Coupled cluster CC2 energy : -113.0441340878765430 Iter. 3: Coupled cluster CC2 energy : -113.0791130090270968 Iter. 4: Coupled cluster CC2 energy : -113.0782816001042050 Iter. 5: Coupled cluster CC2 energy : -113.0767830524486612 Iter. 6: Coupled cluster CC2 energy : -113.0777224372033203 Iter. 7: Coupled cluster CC2 energy : -113.0775957904208866 Iter. 8: Coupled cluster CC2 energy : -113.0775585904648750 Iter. 9: Coupled cluster CC2 energy : -113.0775639476477750 Iter. 10: Coupled cluster CC2 energy : -113.0775604569908808 Iter. 11: Coupled cluster CC2 energy : -113.0775627839646802 Iter. 12: Coupled cluster CC2 energy : -113.0775625917090537 Iter. 13: Coupled cluster CC2 energy : -113.0775625671759457 Iter. 14: Coupled cluster CC2 energy : -113.0775626020942610 Iter. 15: Coupled cluster CC2 energy : -113.0775626081696998 CC2 energy converged to within 0.10D-07 is -113.077562608170 Final 2-norm of the CC vector function: 1.20131074D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5659948552 Total MP2 energy: -113.0187474003 Total CC2 energy: -113.0775626082 +--------------------------------------------+ ! 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.151 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2102561783 5.7213616506 2 0.2466854575 6.7126527641 3 0.4734428406 12.8830350364 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.867306429855304 @@ 1 2 -112.830877150629306 @@ 1 3 -112.604119767592991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0673 % Double Excitation Contribution : 7.9327 % ||T1||/||T2|| : 3.4068 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 | | -0.667429 | | 3 3 | 1 1 | 151 | | 0.667429 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.134542 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.063390 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.134542 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.063390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.191903 Printed all double excitations greater than 0.056330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4120 % Double Excitation Contribution : 13.5880 % ||T1||/||T2|| : 2.5218 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 | | 0.227183 | | 2 2 | 1 1 | 136 | | 0.610474 | | 3 3 | 1 1 | 151 | | 0.610474 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.136131 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.227261 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.136131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.185916 Printed all double excitations greater than 0.073724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6868 % Double Excitation Contribution : 8.3132 % ||T1||/||T2|| : 3.3210 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 | | 0.890756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.063690 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | -0.069996 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.116878 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.116878 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.084096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.191506 Printed all double excitations greater than 0.057665 -------------------------- 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.151 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1504753311 4.0946420481 2 0.1769934248 4.8162360858 3 0.3695619830 10.0562931078 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.927087277091687 @@ 1 2 -112.900569183336586 @@ 1 3 -112.708000625207703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8721 % Double Excitation Contribution (+/-): 1.4094 % / 0.7185 % ||T1||/||T2|| : 6.7819 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 | | 0.685075 | | 3 3 | 1 1 | 151 | | 0.685075 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.093352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4609 % Double Excitation Contribution (+/-): 0.4385 % / 2.1006 % ||T1||/||T2|| : 6.1955 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 | | 0.685935 | | 3 3 | 1 1 | 151 | | -0.685935 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.108533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.031869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2490 % Double Excitation Contribution (+/-): 0.5776 % / 1.1733 % ||T1||/||T2|| : 7.4907 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 | | 0.892917 | | 1 1 | 3 5 | 111 | | 0.389560 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.038687 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.048614 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.038687 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.048614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026465 ******************************************************************************* -------------------------- 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. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2164525525 5.8899735690 2 0.4176970047 11.3661136769 3 0.4427300229 12.0472967538 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.861110055680726 @@ 2 2 -112.659865603518611 @@ 2 3 -112.634832585293211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5826 % Double Excitation Contribution : 7.4174 % ||T1||/||T2|| : 3.5329 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 | | 0.945270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.129720 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.109400 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.055394 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.070182 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.059928 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.062110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192440 Printed all double excitations greater than 0.054470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3006 % Double Excitation Contribution : 8.6994 % ||T1||/||T2|| : 3.2396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.821832 | | 1 2 | 3 1 | 78 | | 0.266366 | | 2 1 | 1 4 | 46 | | -0.393189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.079265 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.105651 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.138067 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.107880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.191103 Printed all double excitations greater than 0.058989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8674 % Double Excitation Contribution : 11.1326 % ||T1||/||T2|| : 2.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.625422 | | 1 2 | 3 1 | 78 | | 0.217206 | | 2 1 | 1 4 | 46 | | 0.643115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.070614 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067027 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.138914 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.162749 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.085460 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.080970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.188539 Printed all double excitations greater than 0.066731 ******************************************************************************* -------------------------- 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. 76 Start vector guessed from diagonal ... selected element no. 77 3 5.00240351D-01 6.51081347D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17019211 2 0.38853686 3 0.50024035 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00651081 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704356782 4.6377907214 2 0.3420847282 9.3085989722 3 0.3930845484 10.6963746741 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.907126930013803 @@ 2 2 -112.735477879940007 @@ 2 3 -112.684478059748486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3035 % Double Excitation Contribution (+/-): 0.4950 % / 1.2015 % ||T1||/||T2|| : 7.6121 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 | | 0.954842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039267 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.039919 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.051917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6868 % Double Excitation Contribution (+/-): 0.8473 % / 2.4659 % ||T1||/||T2|| : 5.4021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.270252 | | 2 1 | 1 4 | 46 | | -0.905325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.038346 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.064732 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.083255 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.067673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9641 % Double Excitation Contribution (+/-): 0.5105 % / 1.5254 % ||T1||/||T2|| : 6.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.903581 | | 1 2 | 3 1 | 78 | | 0.347701 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.062434 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.048317 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.055142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028537 ******************************************************************************* -------------------------- 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. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2164525525 5.8899735690 2 0.4176970047 11.3661136769 3 0.4427300229 12.0472967538 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.861110055680740 @@ 3 2 -112.659865603518625 @@ 3 3 -112.634832585293211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5826 % Double Excitation Contribution : 7.4174 % ||T1||/||T2|| : 3.5329 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 | | 0.945270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.109400 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.129720 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.062110 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.070182 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.059928 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.055394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192440 Printed all double excitations greater than 0.054470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3006 % Double Excitation Contribution : 8.6994 % ||T1||/||T2|| : 3.2396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.821832 | | 1 3 | 3 1 | 84 | | 0.266366 | | 3 1 | 1 4 | 46 | | -0.393189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.105651 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.107880 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.138067 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.079265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.191103 Printed all double excitations greater than 0.058989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8674 % Double Excitation Contribution : 11.1326 % ||T1||/||T2|| : 2.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.625422 | | 1 3 | 3 1 | 84 | | 0.217206 | | 3 1 | 1 4 | 46 | | 0.643115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.070614 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.067027 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.162749 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.080970 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.085460 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.138914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.188539 Printed all double excitations greater than 0.066731 ******************************************************************************* -------------------------- 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. 82 Start vector guessed from diagonal ... selected element no. 83 3 5.00240351D-01 6.51081347D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17019211 2 0.38853686 3 0.50024035 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00651081 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704356784 4.6377907292 2 0.3420847378 9.3085992338 3 0.3930845406 10.6963744619 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.907126929725095 @@ 3 2 -112.735477870325511 @@ 3 3 -112.684478067546678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3035 % Double Excitation Contribution (+/-): 0.4950 % / 1.2015 % ||T1||/||T2|| : 7.6121 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 | | 0.954842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.051917 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039267 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.039919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6868 % Double Excitation Contribution (+/-): 0.8473 % / 2.4659 % ||T1||/||T2|| : 5.4021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.270252 | | 3 1 | 1 4 | 46 | | -0.905325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.038346 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.067673 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.083255 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.064732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9641 % Double Excitation Contribution (+/-): 0.5105 % / 1.5254 % ||T1||/||T2|| : 6.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.903581 | | 1 3 | 3 1 | 84 | | 0.347701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.055142 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.062434 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.048317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028537 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1989945550 5.4149172921 2 0.2102587853 5.7214325897 3 0.5995759717 16.3152921296 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.878568053156698 @@ 4 2 -112.867303822891387 @@ 4 3 -112.477986636447042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3953 % Double Excitation Contribution : 9.6047 % ||T1||/||T2|| : 3.0678 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 | | -0.661247 | | 3 2 | 1 1 | 31 | | 0.661292 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.119532 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.119522 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.119525 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.119529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6252 % Double Excitation Contribution : 11.3748 % ||T1||/||T2|| : 2.7913 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 | | 0.654827 | | 3 2 | 1 1 | 31 | | 0.654839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.127550 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.127549 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.136437 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.136437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.188282 Printed all double excitations greater than 0.067453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4824 % Double Excitation Contribution : 13.5176 % ||T1||/||T2|| : 2.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.639914 | | 3 2 | 2 1 | 32 | | 0.639915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.152582 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.152584 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.147337 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.147336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.185992 Printed all double excitations greater than 0.073533 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1769919762 4.8161966678 2 0.1969373149 5.3589369406 3 0.6012007379 16.3595042658 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.900570631921752 @@ 4 2 -112.880625293286030 @@ 4 3 -112.476361870289793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4609 % Double Excitation Contribution (+/-): 0.4385 % / 2.1005 % ||T1||/||T2|| : 6.1955 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 | | 0.685960 | | 3 2 | 1 1 | 31 | | 0.685912 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.051948 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051952 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056575 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.056576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.031869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8709 % Double Excitation Contribution (+/-): 0.4791 % / 2.6500 % ||T1||/||T2|| : 5.5640 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 | | 0.684632 | | 3 2 | 1 1 | 31 | | -0.684623 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.057021 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.057017 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.066287 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.066284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4265 % Double Excitation Contribution (+/-): 1.1879 % / 3.3856 % ||T1||/||T2|| : 4.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.674502 | | 3 2 | 2 1 | 32 | | 0.674164 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.056039 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.077313 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.077279 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.074540 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.056065 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.074574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042771 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 : -113.0775626081696998 Iter. 1: Coupled cluster CCSD energy : -112.9400392190346025 Iter. 2: Coupled cluster CCSD energy : -112.9888275612338617 Iter. 3: Coupled cluster CCSD energy : -113.0034187081556780 Iter. 4: Coupled cluster CCSD energy : -113.0025620748877486 Iter. 5: Coupled cluster CCSD energy : -113.0014978435016388 Iter. 6: Coupled cluster CCSD energy : -113.0009588008750256 Iter. 7: Coupled cluster CCSD energy : -113.0006575292910753 Iter. 8: Coupled cluster CCSD energy : -113.0006370847889059 Iter. 9: Coupled cluster CCSD energy : -113.0006263169091625 Iter. 10: Coupled cluster CCSD energy : -113.0006305877488870 Iter. 11: Coupled cluster CCSD energy : -113.0006253011199533 Iter. 12: Coupled cluster CCSD energy : -113.0006255747024824 Iter. 13: Coupled cluster CCSD energy : -113.0006251332931413 Iter. 14: Coupled cluster CCSD energy : -113.0006250229566831 Iter. 15: Coupled cluster CCSD energy : -113.0006249595359265 Iter. 16: Coupled cluster CCSD energy : -113.0006249986590063 Iter. 17: Coupled cluster CCSD energy : -113.0006249930244451 CCSD energy converged to within 0.10D-07 is -113.000624993024 Final 2-norm of the CC vector function: 7.24120507D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5659948552 Total RSTAR energy: -113.0775626082 Total CCSD energy: -113.0006249930 +--------------------------------------------+ ! 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 0.1558283776 4.2403058538 2 0.2703150907 7.3556477903 3 0.5000350499 13.6066458604 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.844796615421700 @@ 1 2 -112.730309902343052 @@ 1 3 -112.500589943155134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6774 % Double Excitation Contribution : 8.3226 % ||T1||/||T2|| : 3.3189 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 | | -0.666848 | | 3 3 | 1 1 | 151 | | 0.666848 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.142497 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.142497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.191497 Printed all double excitations greater than 0.057698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2461 % Double Excitation Contribution : 8.7539 % ||T1||/||T2|| : 3.2286 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 | | 0.364638 | | 1 1 | 3 5 | 111 | | 0.246451 | | 2 2 | 1 1 | 136 | | 0.586324 | | 3 3 | 1 1 | 151 | | 0.586324 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.122450 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.125197 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.122450 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.076882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.191046 Printed all double excitations greater than 0.059174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2899 % Double Excitation Contribution : 12.7101 % ||T1||/||T2|| : 2.6206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.235318 | | 1 1 | 1 5 | 109 | | 0.781612 | | 1 1 | 2 5 | 110 | | 0.214916 | | 2 2 | 1 1 | 136 | | -0.227959 | | 3 3 | 1 1 | 151 | | -0.227959 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.095138 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.095138 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.075958 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.075958 | | 2 2 1 1 | 1 1 5 4 | 61 46 | 15571 | -0.075065 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.078419 | | 3 3 1 1 | 1 1 5 4 | 61 46 | 21457 | -0.075065 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.078419 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.077971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.186858 Printed all double excitations greater than 0.071302 -------------------------- 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 0.1044171013 2.8413338624 2 0.1314610609 3.5772374359 3 0.3468413653 9.4380336522 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.896207891693422 @@ 1 2 -112.869163932158344 @@ 1 3 -112.653783627682458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3705 % Double Excitation Contribution (+/-): 0.8390 % / 0.7905 % ||T1||/||T2|| : 7.7698 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 | | 0.686882 | | 3 3 | 1 1 | 151 | | 0.686882 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.066394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9109 % Double Excitation Contribution (+/-): 0.2590 % / 1.8301 % ||T1||/||T2|| : 6.8460 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 | | 0.688282 | | 3 3 | 1 1 | 151 | | -0.688282 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.094791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4870 % Double Excitation Contribution (+/-): 0.2816 % / 1.2314 % ||T1||/||T2|| : 8.0680 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 | | 0.876596 | | 1 1 | 3 5 | 111 | | 0.440666 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.038654 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.038654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024601 ******************************************************************************* -------------------------- 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 0.1900606590 5.1718136145 2 0.3708157339 10.0904094062 3 0.4101275712 11.1601389143 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.810564334051847 @@ 2 2 -112.629809259127256 @@ 2 3 -112.590497421851268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5155 % Double Excitation Contribution : 6.4845 % ||T1||/||T2|| : 3.7975 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 | | 0.947973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.089743 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.064784 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.055465 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.071944 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.058510 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.095835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193407 Printed all double excitations greater than 0.050929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4755 % Double Excitation Contribution : 11.5245 % ||T1||/||T2|| : 2.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.829818 | | 1 2 | 3 1 | 78 | | 0.344161 | | 2 1 | 1 4 | 46 | | -0.257705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.100815 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.137034 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.149087 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.084326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.188123 Printed all double excitations greater than 0.067896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2882 % Double Excitation Contribution : 35.7118 % ||T1||/||T2|| : 1.3417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.351151 | | 1 2 | 3 1 | 78 | | 0.166910 | | 2 1 | 1 4 | 46 | | 0.680710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.177101 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.170279 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.370114 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.251765 | | 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | 0.151641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.160360 Printed all double excitations greater than 0.119519 ******************************************************************************* -------------------------- 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 0.1408193043 3.8318881948 2 0.3187583831 8.6738568323 3 0.3428753359 9.3301125016 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.859805688677838 @@ 2 2 -112.681866609936719 @@ 2 3 -112.657749657112973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5480 % Double Excitation Contribution (+/-): 0.2421 % / 1.2100 % ||T1||/||T2|| : 8.2382 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 | | 0.959382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.025378 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039673 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.042600 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.024270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3922 % Double Excitation Contribution (+/-): 0.3421 % / 3.2657 % ||T1||/||T2|| : 5.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.506282 | | 1 2 | 3 1 | 78 | | -0.244717 | | 2 1 | 1 4 | 46 | | -0.770634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.043716 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.039733 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.083510 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.045428 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.076106 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.059975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6545 % Double Excitation Contribution (+/-): 0.3146 % / 3.0309 % ||T1||/||T2|| : 5.3750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.788048 | | 1 2 | 3 1 | 78 | | 0.353120 | | 2 1 | 1 4 | 46 | | -0.436631 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.052895 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.053293 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.063196 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.042092 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.062441 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.047160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036581 ******************************************************************************* -------------------------- 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 0.1900606590 5.1718136145 2 0.3708157339 10.0904094062 3 0.4101275712 11.1601389143 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.810564334051861 @@ 3 2 -112.629809259127256 @@ 3 3 -112.590497421851282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5155 % Double Excitation Contribution : 6.4845 % ||T1||/||T2|| : 3.7975 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 | | 0.947973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.064784 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.089743 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.095835 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.071944 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.058510 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.055465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.193407 Printed all double excitations greater than 0.050929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4755 % Double Excitation Contribution : 11.5245 % ||T1||/||T2|| : 2.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.829818 | | 1 3 | 3 1 | 84 | | 0.344161 | | 3 1 | 1 4 | 46 | | -0.257705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.100815 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.137034 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.084326 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.149087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.188123 Printed all double excitations greater than 0.067896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2882 % Double Excitation Contribution : 35.7118 % ||T1||/||T2|| : 1.3417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.351151 | | 1 3 | 3 1 | 84 | | 0.166910 | | 3 1 | 1 4 | 46 | | 0.680710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.177101 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.370114 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.170279 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.251765 | | 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | 0.151641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.160360 Printed all double excitations greater than 0.119519 ******************************************************************************* -------------------------- 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 0.1408193043 3.8318881948 2 0.3187583831 8.6738568323 3 0.3428753359 9.3301125015 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.859805688677511 @@ 3 2 -112.681866609939831 @@ 3 3 -112.657749657115687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5480 % Double Excitation Contribution (+/-): 0.2421 % / 1.2100 % ||T1||/||T2|| : 8.2382 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 | | 0.959382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039673 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.042600 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.025378 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.024270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3922 % Double Excitation Contribution (+/-): 0.3421 % / 3.2657 % ||T1||/||T2|| : 5.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.506282 | | 1 3 | 3 1 | 84 | | -0.244717 | | 3 1 | 1 4 | 46 | | -0.770634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.043716 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.045428 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.083510 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.039733 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.076106 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.059975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6545 % Double Excitation Contribution (+/-): 0.3146 % / 3.0309 % ||T1||/||T2|| : 5.3750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.788048 | | 1 3 | 3 1 | 84 | | 0.353120 | | 3 1 | 1 4 | 46 | | -0.436631 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.052895 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.042092 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.063196 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.053293 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.062441 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.047160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036581 ******************************************************************************* -------------------------- 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 0.1527212351 4.1557562055 2 0.1558288134 4.2403177137 3 0.5241072292 14.2616831816 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.847903757916399 @@ 4 2 -112.844796179577969 @@ 4 3 -112.476517763803230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9185 % Double Excitation Contribution : 9.0815 % ||T1||/||T2|| : 3.1641 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 | | -0.664045 | | 3 2 | 1 1 | 31 | | 0.664045 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.117505 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.117505 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.117505 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.117505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.190702 Printed all double excitations greater than 0.060271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9275 % Double Excitation Contribution : 12.0725 % ||T1||/||T2|| : 2.6988 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 | | 0.653068 | | 3 2 | 1 1 | 31 | | 0.653068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.132926 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.132926 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.146178 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.146178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187539 Printed all double excitations greater than 0.069491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3625 % Double Excitation Contribution : 98.6375 % ||T1||/||T2|| : 0.1175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | -0.110755 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.904971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.023345 Printed all double excitations greater than 0.198633 ******************************************************************************* -------------------------- 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 0.1314606828 3.5772271476 2 0.1465206443 3.9870295468 3 0.4794869708 13.0475041873 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.869164310244045 @@ 4 2 -112.854104348721052 @@ 4 3 -112.521138022182313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9108 % Double Excitation Contribution (+/-): 0.2589 % / 1.8303 % ||T1||/||T2|| : 6.8458 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 | | 0.688263 | | 3 2 | 1 1 | 31 | | 0.688296 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.041619 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041615 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053170 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1456 % Double Excitation Contribution (+/-): 0.2442 % / 2.6102 % ||T1||/||T2|| : 5.8339 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 | | 0.686517 | | 3 2 | 1 1 | 31 | | -0.686523 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.049664 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.049663 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.068478 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.068477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3068 % Double Excitation Contribution (+/-): 7.3434 % / 92.3498 % ||T1||/||T2|| : 0.0555 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 | | 0.038446 | | 3 2 | 1 1 | 31 | | -0.038454 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.250032 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.864153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9012 Printed all single excitations greater than 0.011078 Printed all double excitations greater than 0.199693 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 : -113.0006249930244451 Iter. 1: Coupled cluster CC3 energy : -113.0582712224780693 Iter. 2: Coupled cluster CC3 energy : -113.0500638175113721 Iter. 3: Coupled cluster CC3 energy : -113.0544404359000055 Iter. 4: Coupled cluster CC3 energy : -113.0566635407369631 Iter. 5: Coupled cluster CC3 energy : -113.0565335384917063 Iter. 6: Coupled cluster CC3 energy : -113.0566620665085509 Iter. 7: Coupled cluster CC3 energy : -113.0566874967842637 Iter. 8: Coupled cluster CC3 energy : -113.0566915708289457 Iter. 9: Coupled cluster CC3 energy : -113.0566914146101425 Iter. 10: Coupled cluster CC3 energy : -113.0566914433406822 Iter. 11: Coupled cluster CC3 energy : -113.0566917410800016 Iter. 12: Coupled cluster CC3 energy : -113.0566921680477321 Iter. 13: Coupled cluster CC3 energy : -113.0566922039474775 Iter. 14: Coupled cluster CC3 energy : -113.0566922750914642 Iter. 15: Coupled cluster CC3 energy : -113.0566922779578505 CC3 energy converged to within 0.10D-07 is -113.056692277958 Final 2-norm of the CC vector function: 7.80647547D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5659948552 Total RSTAR energy: -113.0006249930 Total CC3 energy: -113.0566922780 +--------------------------------------------+ ! 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= 0.500035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1714142777 4.6644197695 2 0.2818852190 7.6704869986 3 0.3908962000 10.6368266853 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.885278000258580 @@ 1 2 -112.774807058910724 @@ 1 3 -112.665796077924128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3682 % Double Excitation Contribution : 14.6318 % ||T1||/||T2|| : 2.4155 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 | | -0.643102 | | 3 3 | 1 1 | 151 | | 0.643102 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.208109 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.092042 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.208109 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.092042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.184790 Printed all double excitations greater than 0.076503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7624 % Double Excitation Contribution : 39.2376 % ||T1||/||T2|| : 1.2444 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 | | 0.383581 | | 1 1 | 3 5 | 111 | | 0.239167 | | 2 2 | 1 1 | 136 | | 0.423301 | | 3 3 | 1 1 | 151 | | 0.423301 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.256913 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.408766 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.256913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.155901 Printed all double excitations greater than 0.125280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6072 % Double Excitation Contribution : 80.3928 % ||T1||/||T2|| : 0.4939 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 | | -0.333041 | | 1 1 | 3 5 | 111 | | -0.136192 | | 2 2 | 2 1 | 137 | | -0.159433 | | 3 3 | 2 1 | 152 | | -0.159433 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.626904 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.450212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8809 Printed all single excitations greater than 0.088560 Printed all double excitations greater than 0.179324 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= 0.390896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172914 4.705236 2 0.275772 7.504143 3 0.426834 11.614747 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= 0.426834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172451 4.692630 2 0.277023 7.538182 3 0.418216 11.380226 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= 0.418216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172565 4.695728 2 0.276679 7.528816 3 0.420503 11.442456 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= 0.420503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172535 4.694915 2 0.276767 7.531201 3 0.419908 11.426273 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= 0.419908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172539 4.695013 2 0.276744 7.530584 3 0.420063 11.430502 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= 0.420063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172538 4.694988 2 0.276748 7.530699 3 0.420026 11.429493 Converged root to diff. 0.000037 for root 3 in 7 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.636666133687285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1818 % Double Excitation Contribution : 13.8182 % ||T1||/||T2|| : 2.4974 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 | | -0.646297 | | 3 3 | 1 1 | 151 | | 0.646297 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.200054 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.088456 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.200054 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.088456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.185668 Printed all double excitations greater than 0.074346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3784 % Double Excitation Contribution : 29.6216 % ||T1||/||T2|| : 1.5414 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 | | 0.379153 | | 1 1 | 3 5 | 111 | | 0.242367 | | 2 2 | 1 1 | 136 | | 0.480143 | | 3 3 | 1 1 | 151 | | 0.480143 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.230565 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.324998 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.230565 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.112771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.167784 Printed all double excitations greater than 0.108851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7395 % Double Excitation Contribution : 79.2605 % ||T1||/||T2|| : 0.5115 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 | | -0.396341 | | 1 1 | 3 5 | 111 | | -0.129756 | | 2 2 | 2 1 | 137 | | -0.113747 | | 3 3 | 2 1 | 152 | | -0.113747 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.388082 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.692848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 Printed all single excitations greater than 0.091081 Printed all double excitations greater than 0.178057 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= 0.276748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174231 4.741075 2 0.273825 7.451161 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= 0.273825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174264 4.741969 2 0.273800 7.450490 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.782891782238224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2806 % Double Excitation Contribution : 12.7194 % ||T1||/||T2|| : 2.6195 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 | | -0.650585 | | 3 3 | 1 1 | 151 | | 0.650585 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.188839 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.083225 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.188839 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.083225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.186848 Printed all double excitations greater than 0.071328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0529 % Double Excitation Contribution : 21.9471 % ||T1||/||T2|| : 1.8858 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 | | 0.371434 | | 1 1 | 3 5 | 111 | | 0.242271 | | 2 2 | 1 1 | 136 | | 0.523286 | | 3 3 | 1 1 | 151 | | 0.523286 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.201752 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.248402 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.201752 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.125362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.176695 Printed all double excitations greater than 0.093695 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175253 4.768889 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175250 4.768793 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.881442361799870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8369 % Double Excitation Contribution : 12.1631 % ||T1||/||T2|| : 2.6873 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 | | -0.652748 | | 3 3 | 1 1 | 151 | | 0.652748 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.182985 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.080395 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.182985 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.080395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.187443 Printed all double excitations greater than 0.069751 -------------------------- 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= 0.346841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1310855263 3.5670186192 2 0.1545708474 4.2060867168 3 0.3431274074 9.3369717153 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.925606751705629 @@ 1 2 -112.902121430536937 @@ 1 3 -112.713564870573606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9840 % Double Excitation Contribution (+/-): 2.0852 % / 0.9308 % ||T1||/||T2|| : 5.6707 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 | | 0.681872 | | 3 3 | 1 1 | 151 | | 0.681872 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.119920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0252 % Double Excitation Contribution (+/-): 0.2816 % / 3.6931 % ||T1||/||T2|| : 4.9152 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 | | 0.681459 | | 3 3 | 1 1 | 151 | | -0.681459 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.153533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195985 Printed all double excitations greater than 0.039874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9133 % Double Excitation Contribution (+/-): 0.3570 % / 1.7297 % ||T1||/||T2|| : 6.8500 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 | | 0.882897 | | 1 1 | 3 5 | 111 | | 0.413216 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047873 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047873 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.031871 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.031871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028891 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= 0.343127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131066 3.566497 2 0.154578 4.206293 3 0.343157 9.337770 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.713535545531286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9949 % Double Excitation Contribution (+/-): 2.0746 % / 0.9305 % ||T1||/||T2|| : 5.6812 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 | | 0.681912 | | 3 3 | 1 1 | 151 | | 0.681912 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.119546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196972 Printed all double excitations greater than 0.034671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0381 % Double Excitation Contribution (+/-): 0.2815 % / 3.6804 % ||T1||/||T2|| : 4.9235 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 | | 0.681507 | | 3 3 | 1 1 | 151 | | -0.681507 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.153185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195998 Printed all double excitations greater than 0.039809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9133 % Double Excitation Contribution (+/-): 0.3570 % / 1.7297 % ||T1||/||T2|| : 6.8500 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 | | 0.882897 | | 1 1 | 3 5 | 111 | | 0.413216 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047873 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047873 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.031871 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.031871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028891 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= 0.154578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130247 3.544193 2 0.154906 4.215213 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= 0.154906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130250 3.544285 2 0.154909 4.215288 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.901783306147777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4104 % Double Excitation Contribution (+/-): 1.6630 % / 0.9266 % ||T1||/||T2|| : 6.1332 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 | | 0.683487 | | 3 3 | 1 1 | 151 | | 0.683487 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.103562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5561 % Double Excitation Contribution (+/-): 0.2794 % / 3.1645 % ||T1||/||T2|| : 5.2950 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 | | 0.683496 | | 3 3 | 1 1 | 151 | | -0.683496 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.137849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.037115 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130178 3.542329 Converged root to diff. 0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.926514066056640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4484 % Double Excitation Contribution (+/-): 1.6256 % / 0.9260 % ||T1||/||T2|| : 6.1798 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 | | 0.683631 | | 3 3 | 1 1 | 151 | | 0.683631 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.102010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197432 Printed all double excitations greater than 0.031948 ******************************************************************************* -------------------------- 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= 0.410128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972339449 5.3670086547 2 0.3448730905 9.3844741704 3 0.3914921672 10.6530437771 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.859458333030361 @@ 2 2 -112.711819187415827 @@ 2 3 -112.665200110750391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9547 % Double Excitation Contribution : 10.0453 % ||T1||/||T2|| : 2.9925 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 | | 0.933095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.131304 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.101565 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.074312 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081893 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065343 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.125932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.189689 Printed all double excitations greater than 0.063389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6360 % Double Excitation Contribution : 66.3640 % ||T1||/||T2|| : 0.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.181651 | | 2 1 | 1 4 | 46 | | 0.529990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.174662 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.289403 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.566279 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.357847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.115993 Printed all double excitations greater than 0.162928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0869 % Double Excitation Contribution : 19.9131 % ||T1||/||T2|| : 2.0055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.818454 | | 1 2 | 3 1 | 78 | | 0.344381 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.090014 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.181586 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.100064 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.178754 | | 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.121431 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.184461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.178983 Printed all double excitations greater than 0.089248 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= 0.391492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197368 5.370669 2 0.345854 9.411157 3 0.391637 10.656975 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= 0.391637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197367 5.370629 2 0.345845 9.410918 3 0.391635 10.656935 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.665057115177973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0657 % Double Excitation Contribution : 9.9343 % ||T1||/||T2|| : 3.0110 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 | | 0.933671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.130488 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.100712 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.072893 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081796 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065291 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.124619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.189806 Printed all double excitations greater than 0.063037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0257 % Double Excitation Contribution : 65.9743 % ||T1||/||T2|| : 0.7182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.187134 | | 2 1 | 1 4 | 46 | | 0.531480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.177270 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.285615 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.563533 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.358077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.116663 Printed all double excitations greater than 0.162449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2040 % Double Excitation Contribution : 19.7960 % ||T1||/||T2|| : 2.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | 0.818801 | | 1 2 | 3 1 | 78 | | 0.344471 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.093805 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.180529 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.099204 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.175807 | | 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.120621 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.183928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.179113 Printed all double excitations greater than 0.088985 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= 0.345845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197708 5.379909 2 0.348113 9.472626 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= 0.348113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197690 5.379415 2 0.348005 9.469701 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= 0.348005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197691 5.379443 2 0.348011 9.469865 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.708681149563049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3010 % Double Excitation Contribution : 9.6990 % ||T1||/||T2|| : 3.0513 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 | | 0.934885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.128689 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.098871 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.069904 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.081582 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065176 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.121817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.190054 Printed all double excitations greater than 0.062286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9244 % Double Excitation Contribution : 65.0756 % ||T1||/||T2|| : 0.7326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.200278 | | 2 1 | 1 4 | 46 | | 0.534426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.182772 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.277388 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.557392 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.358039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.118194 Printed all double excitations greater than 0.161339 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198838 5.410662 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198828 5.410397 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.857863858855154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9271 % Double Excitation Contribution : 9.0729 % ||T1||/||T2|| : 3.1657 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 | | 0.938066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.123490 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.093676 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.062081 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.080906 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.064807 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.114358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190711 Printed all double excitations greater than 0.060243 ******************************************************************************* -------------------------- 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= 0.342875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1471525744 4.0042252398 2 0.3007633742 8.1841877317 3 0.3479668691 9.4686601671 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.909539703545533 @@ 2 2 -112.755928903753997 @@ 2 3 -112.708725408870890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6082 % Double Excitation Contribution (+/-): 0.4098 % / 1.9820 % ||T1||/||T2|| : 6.3882 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 | | 0.200156 | | 2 1 | 1 5 | 61 | | 0.948961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.043247 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.062716 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.055064 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040676 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.040591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7002 % Double Excitation Contribution (+/-): 3.5637 % / 17.7362 % ||T1||/||T2|| : 1.9222 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 | | -0.808547 | | 2 1 | 1 5 | 61 | | 0.271321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.170577 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.231736 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.260047 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.141422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.177426 Printed all double excitations greater than 0.092304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3160 % Double Excitation Contribution (+/-): 3.7144 % / 22.9697 % ||T1||/||T2|| : 1.6576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.720027 | | 1 2 | 3 1 | 78 | | -0.326755 | | 2 1 | 1 4 | 46 | | -0.295760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.104049 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.161097 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.291178 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.288067 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.118774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.171249 Printed all double excitations greater than 0.103313 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= 0.347967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147102 4.002857 2 0.300572 8.178986 3 0.347819 9.464643 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= 0.347819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147103 4.002882 2 0.300574 8.179034 3 0.347821 9.464697 Converged root to diff. -0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.708871043601206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6037 % Double Excitation Contribution (+/-): 0.4106 % / 1.9857 % ||T1||/||T2|| : 6.3821 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 | | 0.200321 | | 2 1 | 1 5 | 61 | | 0.948907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.043312 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.062780 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.055179 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040732 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.040622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6050 % Double Excitation Contribution (+/-): 3.5943 % / 17.8007 % ||T1||/||T2|| : 1.9168 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 | | -0.807823 | | 2 1 | 1 5 | 61 | | 0.272254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.171400 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.232524 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.260447 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.141444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.177319 Printed all double excitations greater than 0.092510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7817 % Double Excitation Contribution (+/-): 3.7846 % / 23.4337 % ||T1||/||T2|| : 1.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.714952 | | 1 2 | 3 1 | 78 | | -0.324481 | | 2 1 | 1 4 | 46 | | -0.301278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.162691 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.295031 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.290860 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.119574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.170624 Printed all double excitations greater than 0.104342 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= 0.300574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147589 4.016096 2 0.302258 8.224854 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= 0.302258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147577 4.015769 2 0.302204 8.223392 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.754488156498695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6471 % Double Excitation Contribution (+/-): 0.4032 % / 1.9497 % ||T1||/||T2|| : 6.4421 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 | | 0.198721 | | 2 1 | 1 5 | 61 | | 0.949398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.042617 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.061985 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.054247 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040144 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.040280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4375 % Double Excitation Contribution (+/-): 3.3147 % / 17.2479 % ||T1||/||T2|| : 1.9655 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 | | -0.814110 | | 2 1 | 1 5 | 61 | | 0.263694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.163784 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.225887 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.256840 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.141058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.178255 Printed all double excitations greater than 0.090692 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149042 4.055652 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149030 4.055322 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.907661928727620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7695 % Double Excitation Contribution (+/-): 0.3827 % / 1.8478 % ||T1||/||T2|| : 6.6207 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 | | 0.950782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.040642 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.059746 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.051563 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.038293 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.039141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029870 ******************************************************************************* -------------------------- 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= 0.410128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972339449 5.3670086547 2 0.3448730905 9.3844741704 3 0.3914921672 10.6530437771 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.859458333030361 @@ 3 2 -112.711819187415827 @@ 3 3 -112.665200110750376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9547 % Double Excitation Contribution : 10.0453 % ||T1||/||T2|| : 2.9925 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 | | 0.933095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.101565 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.131304 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.125932 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081893 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065343 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.074312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.189689 Printed all double excitations greater than 0.063389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6360 % Double Excitation Contribution : 66.3640 % ||T1||/||T2|| : 0.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.181651 | | 3 1 | 1 4 | 46 | | 0.529990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.174662 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.566279 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.289403 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.357847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.115993 Printed all double excitations greater than 0.162928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0869 % Double Excitation Contribution : 19.9131 % ||T1||/||T2|| : 2.0055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.818454 | | 1 3 | 3 1 | 84 | | 0.344381 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.090014 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.100064 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.181586 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.184461 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.178754 | | 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.121431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.178983 Printed all double excitations greater than 0.089248 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= 0.391492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197368 5.370669 2 0.345854 9.411157 3 0.391637 10.656975 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= 0.391637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197367 5.370629 2 0.345845 9.410918 3 0.391635 10.656935 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.665057115177959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0657 % Double Excitation Contribution : 9.9343 % ||T1||/||T2|| : 3.0110 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 | | 0.933671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.100712 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.130488 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.124619 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081796 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065291 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.072893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.189806 Printed all double excitations greater than 0.063037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0257 % Double Excitation Contribution : 65.9743 % ||T1||/||T2|| : 0.7182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.187134 | | 3 1 | 1 4 | 46 | | 0.531480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.177270 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.563533 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.285615 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.358077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.116663 Printed all double excitations greater than 0.162449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2040 % Double Excitation Contribution : 19.7960 % ||T1||/||T2|| : 2.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | 0.818801 | | 1 3 | 3 1 | 84 | | 0.344471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.093805 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.099204 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.180529 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.183928 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.175807 | | 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.120621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.179113 Printed all double excitations greater than 0.088985 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= 0.345845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197708 5.379909 2 0.348113 9.472626 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= 0.348113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197690 5.379415 2 0.348005 9.469701 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= 0.348005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197691 5.379443 2 0.348011 9.469865 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.708681149563049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3010 % Double Excitation Contribution : 9.6990 % ||T1||/||T2|| : 3.0513 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 | | 0.934885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.098871 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.128689 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.121817 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.081582 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065176 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.069904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.190054 Printed all double excitations greater than 0.062286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9244 % Double Excitation Contribution : 65.0756 % ||T1||/||T2|| : 0.7326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.200278 | | 3 1 | 1 4 | 46 | | 0.534426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.182772 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.557392 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.277388 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.358039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.118194 Printed all double excitations greater than 0.161339 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198838 5.410662 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198828 5.410397 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.857863858855154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9271 % Double Excitation Contribution : 9.0729 % ||T1||/||T2|| : 3.1657 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 | | 0.938066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.093676 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.123490 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.114358 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.080906 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.064807 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.062081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190711 Printed all double excitations greater than 0.060243 ******************************************************************************* -------------------------- 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= 0.342875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1471525744 4.0042252398 2 0.3007633742 8.1841877317 3 0.3479668691 9.4686601671 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.909539703545519 @@ 3 2 -112.755928903753897 @@ 3 3 -112.708725408870805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6082 % Double Excitation Contribution (+/-): 0.4098 % / 1.9820 % ||T1||/||T2|| : 6.3882 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 | | 0.200156 | | 3 1 | 1 5 | 61 | | 0.948961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.062716 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.055064 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040676 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.043247 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.040591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7002 % Double Excitation Contribution (+/-): 3.5637 % / 17.7362 % ||T1||/||T2|| : 1.9222 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 | | -0.808547 | | 3 1 | 1 5 | 61 | | 0.271321 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.231736 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.170577 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.260047 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.141422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.177426 Printed all double excitations greater than 0.092304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3160 % Double Excitation Contribution (+/-): 3.7144 % / 22.9697 % ||T1||/||T2|| : 1.6576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.720027 | | 1 3 | 3 1 | 84 | | -0.326755 | | 3 1 | 1 4 | 46 | | -0.295760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.104049 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.291178 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.161097 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.288067 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.118774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.171249 Printed all double excitations greater than 0.103313 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= 0.347967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147102 4.002857 2 0.300572 8.178986 3 0.347819 9.464643 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= 0.347819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147103 4.002882 2 0.300574 8.179034 3 0.347821 9.464697 Converged root to diff. -0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.708871043601192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6037 % Double Excitation Contribution (+/-): 0.4106 % / 1.9857 % ||T1||/||T2|| : 6.3821 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 | | 0.200321 | | 3 1 | 1 5 | 61 | | 0.948907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.062780 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.055179 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040732 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.043312 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.040622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6050 % Double Excitation Contribution (+/-): 3.5943 % / 17.8007 % ||T1||/||T2|| : 1.9168 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 | | -0.807823 | | 3 1 | 1 5 | 61 | | 0.272254 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.232524 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.171400 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.260447 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.141444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.177319 Printed all double excitations greater than 0.092510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7817 % Double Excitation Contribution (+/-): 3.7846 % / 23.4337 % ||T1||/||T2|| : 1.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.714952 | | 1 3 | 3 1 | 84 | | -0.324481 | | 3 1 | 1 4 | 46 | | -0.301278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.295031 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.162691 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.290860 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.119574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.170624 Printed all double excitations greater than 0.104342 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= 0.300574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147589 4.016096 2 0.302258 8.224854 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= 0.302258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147577 4.015769 2 0.302204 8.223392 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.754488156498695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6471 % Double Excitation Contribution (+/-): 0.4032 % / 1.9497 % ||T1||/||T2|| : 6.4421 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 | | 0.198721 | | 3 1 | 1 5 | 61 | | 0.949398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.061985 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.054247 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040144 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.042617 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.040280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4375 % Double Excitation Contribution (+/-): 3.3147 % / 17.2479 % ||T1||/||T2|| : 1.9655 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 | | -0.814110 | | 3 1 | 1 5 | 61 | | 0.263694 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.225887 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.163784 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.256840 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.141058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.178255 Printed all double excitations greater than 0.090692 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149042 4.055652 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149030 4.055322 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.907661928727620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7695 % Double Excitation Contribution (+/-): 0.3827 % / 1.8478 % ||T1||/||T2|| : 6.6207 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 | | 0.950782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.059746 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.051563 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.038293 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.040642 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.039141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029870 ******************************************************************************* -------------------------- 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= 0.524107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1694003698 4.6096185486 2 0.1710352723 4.6541065073 3 0.4284094583 11.6576143688 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.887291908135126 @@ 4 2 -112.885657005684408 @@ 4 3 -112.628282819665159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7632 % Double Excitation Contribution : 19.2368 % ||T1||/||T2|| : 2.0490 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 | | -0.625368 | | 3 2 | 1 1 | 31 | | 0.625368 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.188745 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.188745 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.188745 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.188745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.179737 Printed all double excitations greater than 0.087720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9339 % Double Excitation Contribution : 22.0661 % ||T1||/||T2|| : 1.8793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.614415 | | 3 2 | 1 1 | 31 | | 0.614415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.195369 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.195369 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.208306 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.208306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.176560 Printed all double excitations greater than 0.093949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0305 % Double Excitation Contribution : 98.9695 % ||T1||/||T2|| : 0.1020 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 | | 0.045746 | | 3 2 | 1 1 | 31 | | 0.045746 | | 4 1 | 1 5 | 25 | | -0.072536 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.924776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.020303 Printed all double excitations greater than 0.198967 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= 0.428409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170291 4.633866 2 0.172430 4.692069 3 0.434430 11.821446 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= 0.434430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170235 4.632321 2 0.172349 4.689852 3 0.434077 11.811839 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= 0.434077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170241 4.632501 2 0.172356 4.690053 3 0.434098 11.812405 Converged root to diff. -0.000021 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.622594385041566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3578 % Double Excitation Contribution : 17.6422 % ||T1||/||T2|| : 2.1606 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 | | -0.631671 | | 3 2 | 1 1 | 31 | | 0.631671 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.178831 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.178831 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.178831 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.178831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.181502 Printed all double excitations greater than 0.084005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4003 % Double Excitation Contribution : 20.5997 % ||T1||/||T2|| : 1.9633 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 | | 0.620325 | | 3 2 | 1 1 | 31 | | 0.620325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.186806 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.186806 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.200030 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.200030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.178214 Printed all double excitations greater than 0.090774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9698 % Double Excitation Contribution : 99.0302 % ||T1||/||T2|| : 0.0990 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 | | 0.040697 | | 3 2 | 1 1 | 31 | | 0.040697 | | 4 1 | 1 5 | 25 | | -0.074726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.926702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.019696 Printed all double excitations greater than 0.199028 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= 0.172356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172242 4.686944 2 0.175270 4.769335 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= 0.175270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172221 4.686364 2 0.175242 4.768584 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.881450017560027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1811 % Double Excitation Contribution : 14.8189 % ||T1||/||T2|| : 2.3975 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 | | -0.642686 | | 3 2 | 1 1 | 31 | | 0.642686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.160059 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.160059 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.160059 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.160059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.184587 Printed all double excitations greater than 0.076991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1196 % Double Excitation Contribution : 17.8804 % ||T1||/||T2|| : 2.1431 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 | | 0.631146 | | 3 2 | 1 1 | 31 | | 0.631146 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.170184 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.170184 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.183761 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.183761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.181240 Printed all double excitations greater than 0.084570 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172245 4.687012 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.884447752632951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2019 % Double Excitation Contribution : 14.7981 % ||T1||/||T2|| : 2.3995 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 | | -0.642766 | | 3 2 | 1 1 | 31 | | 0.642766 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.159920 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.159920 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.159920 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.159920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.184610 Printed all double excitations greater than 0.076936 ******************************************************************************* -------------------------- 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= 0.479487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1545120796 4.2044875618 2 0.1646587922 4.4805936574 3 0.3840141517 10.4495566242 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.902180198403272 @@ 4 2 -112.892033485785021 @@ 4 3 -112.672678126248172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4076 % Double Excitation Contribution (+/-): 0.2820 % / 4.3103 % ||T1||/||T2|| : 4.5580 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 | | 0.679081 | | 3 2 | 1 1 | 31 | | 0.679082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.076426 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.076425 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.093916 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.093917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195354 Printed all double excitations greater than 0.042860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3016 % Double Excitation Contribution (+/-): 0.2870 % / 5.4114 % ||T1||/||T2|| : 4.0680 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 | | 0.676006 | | 3 2 | 1 1 | 31 | | -0.676005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.083255 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.083255 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.107067 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.107067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194218 Printed all double excitations greater than 0.047743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9252 % Double Excitation Contribution (+/-): 6.4138 % / 92.6610 % ||T1||/||T2|| : 0.0966 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 | | 0.067317 | | 3 2 | 1 1 | 31 | | -0.067317 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.233928 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.887577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.019238 Printed all double excitations greater than 0.199073 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= 0.384014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154539 4.205229 2 0.165441 4.501884 3 0.389841 10.608125 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= 0.389841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154527 4.204897 2 0.165391 4.500521 3 0.389507 10.599017 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= 0.389507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154528 4.204922 2 0.165388 4.500424 3 0.389526 10.599544 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.667166205831109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8586 % Double Excitation Contribution (+/-): 0.2821 % / 3.8593 % ||T1||/||T2|| : 4.8111 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 | | 0.680818 | | 3 2 | 1 1 | 31 | | 0.680818 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.070405 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.070405 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.087803 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.087803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195815 Printed all double excitations greater than 0.040701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7740 % Double Excitation Contribution (+/-): 0.2840 % / 4.9420 % ||T1||/||T2|| : 4.2586 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 | | 0.677844 | | 3 2 | 1 1 | 31 | | -0.677844 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.077584 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.077584 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.101607 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.101607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8318 % Double Excitation Contribution (+/-): 6.5344 % / 92.6338 % ||T1||/||T2|| : 0.0916 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 | | 0.063810 | | 3 2 | 1 1 | 31 | | -0.063810 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.236298 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.887156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.018240 Printed all double excitations greater than 0.199167 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= 0.165388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154885 4.214632 2 0.166973 4.543559 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= 0.166973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154876 4.214382 2 0.166963 4.543297 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.889729189976535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5306 % Double Excitation Contribution (+/-): 0.2797 % / 3.1897 % ||T1||/||T2|| : 5.2748 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 | | 0.683401 | | 3 2 | 1 1 | 31 | | 0.683401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.060771 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.060771 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.077849 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.077849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196500 Printed all double excitations greater than 0.037253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5166 % Double Excitation Contribution (+/-): 0.2774 % / 4.2060 % ||T1||/||T2|| : 4.6157 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 | | 0.680725 | | 3 2 | 1 1 | 31 | | -0.680725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.068240 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.068240 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.092288 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.092288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042348 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154900 4.215047 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.901792146524812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5551 % Double Excitation Contribution (+/-): 0.2794 % / 3.1655 % ||T1||/||T2|| : 5.2942 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 | | 0.683491 | | 3 2 | 1 1 | 31 | | 0.683491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.060390 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.060390 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.077481 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.077481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037121 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5659948552 Total MP2 energy: -113.0187474003 Total CC2 energy: -113.0775626082 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2102562 | 5.72136 | 46145.897 | 92.07 | | ^1A1 | 2 | 0.2466855 | 6.71265 | 54141.199 | 86.41 | | ^1A1 | 3 | 0.4734428 | 12.88304 | 103908.692 | 91.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1504753 | 4.09464 | 33025.518 | 97.87 | | ^3A1 | 2 | 0.1769934 | 4.81624 | 38845.566 | 97.46 | | ^3A1 | 3 | 0.3695620 | 10.05629 | 81109.479 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2164526 | 5.88997 | 47505.844 | 92.58 | | ^1B1 | 2 | 0.4176970 | 11.36611 | 91673.895 | 91.30 | | ^1B1 | 3 | 0.4427300 | 12.04730 | 97168.008 | 88.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1704357 | 4.63779 | 37406.307 | 98.30 | | ^3B1 | 2 | 0.3420847 | 9.30860 | 75078.919 | 96.69 | | ^3B1 | 3 | 0.3930845 | 10.69637 | 86272.086 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2164526 | 5.88997 | 47505.844 | 92.58 | | ^1B2 | 2 | 0.4176970 | 11.36611 | 91673.895 | 91.30 | | ^1B2 | 3 | 0.4427300 | 12.04730 | 97168.008 | 88.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1704357 | 4.63779 | 37406.307 | 98.30 | | ^3B2 | 2 | 0.3420847 | 9.30860 | 75078.921 | 96.69 | | ^3B2 | 3 | 0.3930845 | 10.69637 | 86272.084 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1989946 | 5.41492 | 43674.256 | 90.40 | | ^1A2 | 2 | 0.2102588 | 5.72143 | 46146.469 | 88.63 | | ^1A2 | 3 | 0.5995760 | 16.31529 | 131591.714 | 86.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1769920 | 4.81620 | 38845.248 | 97.46 | | ^3A2 | 2 | 0.1969373 | 5.35894 | 43222.744 | 96.87 | | ^3A2 | 3 | 0.6012007 | 16.35950 | 131948.309 | 95.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8673064299 2 ^1A1 -112.8308771506 3 ^1A1 -112.6041197676 1 ^3A1 -112.9270872771 2 ^3A1 -112.9005691833 3 ^3A1 -112.7080006252 1 ^1B1 -112.8611100557 2 ^1B1 -112.6598656035 3 ^1B1 -112.6348325853 1 ^3B1 -112.9071269300 2 ^3B1 -112.7354778799 3 ^3B1 -112.6844780597 1 ^1B2 -112.8611100557 2 ^1B2 -112.6598656035 3 ^1B2 -112.6348325853 1 ^3B2 -112.9071269297 2 ^3B2 -112.7354778703 3 ^3B2 -112.6844780675 1 ^1A2 -112.8785680532 2 ^1A2 -112.8673038229 3 ^1A2 -112.4779866364 1 ^3A2 -112.9005706319 2 ^3A2 -112.8806252933 3 ^3A2 -112.4763618703 Total SCF energy: -112.5659948552 Total RSTAR energy: -113.0775626082 Total CCSD energy: -113.0006249930 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1558284 | 4.24031 | 34200.375 | 91.68 | | ^1A1 | 2 | 0.2703151 | 7.35565 | 59327.304 | 91.25 | | ^1A1 | 3 | 0.5000350 | 13.60665 | 109745.007 | 87.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1044171 | 2.84133 | 22916.905 | 98.37 | | ^3A1 | 2 | 0.1314611 | 3.57724 | 28852.368 | 97.91 | | ^3A1 | 3 | 0.3468414 | 9.43803 | 76122.880 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1900607 | 5.17181 | 41713.493 | 93.52 | | ^1B1 | 2 | 0.3708157 | 10.09041 | 81384.646 | 88.48 | | ^1B1 | 3 | 0.4101276 | 11.16014 | 90012.597 | 64.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1408193 | 3.83189 | 30906.265 | 98.55 | | ^3B1 | 2 | 0.3187584 | 8.67386 | 69959.378 | 96.39 | | ^3B1 | 3 | 0.3428753 | 9.33011 | 75252.437 | 96.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1900607 | 5.17181 | 41713.493 | 93.52 | | ^1B2 | 2 | 0.3708157 | 10.09041 | 81384.646 | 88.48 | | ^1B2 | 3 | 0.4101276 | 11.16014 | 90012.597 | 64.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1408193 | 3.83189 | 30906.265 | 98.55 | | ^3B2 | 2 | 0.3187584 | 8.67386 | 69959.378 | 96.39 | | ^3B2 | 3 | 0.3428753 | 9.33011 | 75252.437 | 96.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1527212 | 4.15576 | 33518.436 | 90.92 | | ^1A2 | 2 | 0.1558288 | 4.24032 | 34200.471 | 87.93 | | ^1A2 | 3 | 0.5241072 | 14.26168 | 115028.240 | 1.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1314607 | 3.57723 | 28852.285 | 97.91 | | ^3A2 | 2 | 0.1465206 | 3.98703 | 32157.564 | 97.15 | | ^3A2 | 3 | 0.4794870 | 13.04750 | 105235.225 | 0.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8447966154 2 ^1A1 -112.7303099023 3 ^1A1 -112.5005899432 1 ^3A1 -112.8962078917 2 ^3A1 -112.8691639322 3 ^3A1 -112.6537836277 1 ^1B1 -112.8105643341 2 ^1B1 -112.6298092591 3 ^1B1 -112.5904974219 1 ^3B1 -112.8598056887 2 ^3B1 -112.6818666099 3 ^3B1 -112.6577496571 1 ^1B2 -112.8105643341 2 ^1B2 -112.6298092591 3 ^1B2 -112.5904974219 1 ^3B2 -112.8598056887 2 ^3B2 -112.6818666099 3 ^3B2 -112.6577496571 1 ^1A2 -112.8479037579 2 ^1A2 -112.8447961796 3 ^1A2 -112.4765177638 1 ^3A2 -112.8691643102 2 ^3A2 -112.8541043487 3 ^3A2 -112.5211380222 Total SCF energy: -112.5659948552 Total RSTAR energy: -113.0006249930 Total CC3 energy: -113.0566922780 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1752499 | 4.76879 | 38462.910 | 87.84 | | ^1A1 | 2 | 0.2738005 | 7.45049 | 60092.262 | 78.05 | | ^1A1 | 3 | 0.4200261 | 11.42949 | 92185.082 | 20.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1301782 | 3.54233 | 28570.815 | 97.45 | | ^3A1 | 2 | 0.1549090 | 4.21529 | 33998.589 | 96.56 | | ^3A1 | 3 | 0.3431567 | 9.33777 | 75314.197 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1988284 | 5.41040 | 43637.794 | 90.93 | | ^1B1 | 2 | 0.3480111 | 9.46986 | 76379.613 | 34.92 | | ^1B1 | 3 | 0.3916352 | 10.65693 | 85953.982 | 80.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1490303 | 4.05532 | 32708.381 | 97.77 | | ^3B1 | 2 | 0.3022041 | 8.22339 | 66326.138 | 79.44 | | ^3B1 | 3 | 0.3478212 | 9.46470 | 76337.936 | 72.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1988284 | 5.41040 | 43637.794 | 90.93 | | ^1B2 | 2 | 0.3480111 | 9.46986 | 76379.613 | 34.92 | | ^1B2 | 3 | 0.3916352 | 10.65693 | 85953.982 | 80.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1490303 | 4.05532 | 32708.381 | 97.77 | | ^3B2 | 2 | 0.3022041 | 8.22339 | 66326.138 | 79.44 | | ^3B2 | 3 | 0.3478212 | 9.46470 | 76337.936 | 72.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1722445 | 4.68701 | 37803.303 | 85.20 | | ^1A2 | 2 | 0.1752423 | 4.76858 | 38461.230 | 82.12 | | ^1A2 | 3 | 0.4340979 | 11.81240 | 95273.474 | 0.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1549001 | 4.21505 | 33996.649 | 96.56 | | ^3A2 | 2 | 0.1669631 | 4.54330 | 36644.162 | 95.52 | | ^3A2 | 3 | 0.3895261 | 10.59954 | 85491.090 | 0.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8814423618 2 ^1A1 -112.7828917822 3 ^1A1 -112.6366661337 1 ^3A1 -112.9265140661 2 ^3A1 -112.9017833061 3 ^3A1 -112.7135355455 1 ^1B1 -112.8578638589 2 ^1B1 -112.7086811496 3 ^1B1 -112.6650571152 1 ^3B1 -112.9076619287 2 ^3B1 -112.7544881565 3 ^3B1 -112.7088710436 1 ^1B2 -112.8578638589 2 ^1B2 -112.7086811496 3 ^1B2 -112.6650571152 1 ^3B2 -112.9076619287 2 ^3B2 -112.7544881565 3 ^3B2 -112.7088710436 1 ^1A2 -112.8844477526 2 ^1A2 -112.8814500176 3 ^1A2 -112.6225943850 1 ^3A2 -112.9017921465 2 ^3A2 -112.8897291900 3 ^3A2 -112.6671662058 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 44611.480 4480.675 Date and time (Linux) : Wed Oct 9 15:58:16 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 hours 23 minutes 33 seconds Total wall time used in DALTON: 1 hour 14 minutes 41 seconds Date and time (Linux) : Wed Oct 9 15:58:16 2019 Host name : nazare062.cluster