************************************************************************ *************** 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 14:36:59 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 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-pVDZ 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 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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-pVDZ" 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 1.02875826 Isotope 1 6 : 0.00000000 0.00000000 -1.37124174 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 -1.3712417416 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.058820 0.000000 1.000000 0.000000 IC 11.058820 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 45699.18 MHz ( 1.524361 cm-1) @ Nuclear repulsion energy : 20.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 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 0.00261562 0.00664824 0.02217613 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 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 -20.683928 -11.344074 -1.516637 -0.802343 -0.479996 -0.177921 Huckel EWMO eigenvalues for symmetry : 2 -0.691926 -0.331174 Huckel EWMO eigenvalues for symmetry : 3 -0.691926 -0.331174 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:37:00 2019 Host name : nazare072.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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** 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 ) @ 1 -112.495601515 1.82D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.006765 @ MULPOP C 0.40; O -0.40; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.684086338 5.11D-01 -1.88D-01 5 1 1 0 Virial theorem: -V/T = 2.008957 @ MULPOP C 0.05; O -0.05; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.696506989 2.99D-01 -1.24D-02 5 1 1 0 Virial theorem: -V/T = 2.004093 @ MULPOP C 0.29; O -0.29; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.700559356 4.70D-02 -4.05D-03 5 1 1 0 Virial theorem: -V/T = 2.006997 @ MULPOP C 0.23; O -0.23; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.700815885 1.20D-02 -2.57D-04 5 1 1 0 Virial theorem: -V/T = 2.006807 @ MULPOP C 0.23; O -0.23; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.700839477 5.95D-03 -2.36D-05 5 1 1 0 Virial theorem: -V/T = 2.006771 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 7 -112.700843184 8.42D-04 -3.71D-06 5 1 1 0 Virial theorem: -V/T = 2.006789 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 8 -112.700843284 7.60D-05 -9.99D-08 5 1 1 0 Virial theorem: -V/T = 2.006792 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 9 -112.700843285 5.70D-06 -7.98D-10 5 1 1 0 Virial theorem: -V/T = 2.006791 @ MULPOP C 0.23; O -0.23; ----------------------------------------------------------------------------- @ 10 -112.700843285 6.97D-07 -4.09D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.700843284873 6.97D-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 -20.67043689 -11.42294920 -1.43044073 -0.79147396 -0.55948786 0.36402091 0.62991331 0.80399377 1.08330655 1.33843472 1.82362587 2.04072955 2.62979864 2.92843025 3.67842575 5.93539795 2 B1 -0.57899396 0.09994993 0.66642663 1.24241586 1.46475874 3.29565785 3 B2 -0.57899396 0.09994993 0.66642663 1.24241586 1.46475874 3.29565785 4 A2 1.33843472 2.92843025 E(LUMO) : 0.09994993 au (symmetry 3) - E(HOMO) : -0.55948786 au (symmetry 1) ------------------------------------------ gap : 0.65943779 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.034 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.700843284873 @ Nuclear repulsion: 20.000000000000 @ Electronic energy: -132.700843284873 @ Final gradient norm: 0.000000696804 Date and time (Linux) : Wed Oct 9 14:37:00 2019 Host name : nazare072.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 0.0001 1.0002 -0.0074 0.0159 -0.0045 -0.0786 0.5726 2 C :s 0.0004 0.0028 0.3866 0.7444 0.5307 -0.0858 2.4541 3 C :s 0.0010 0.0021 -0.1442 -0.1864 0.2117 1.4996 -3.3865 4 C :pz 0.0001 0.0039 0.2625 0.1216 -0.6901 0.1946 -0.5859 5 C :pz 0.0006 -0.0014 -0.1049 -0.0963 0.1556 1.5470 0.5664 6 C :dxx -0.0000 -0.0012 -0.0097 -0.0028 0.0067 -0.0168 0.1651 7 C :dyy -0.0000 -0.0012 -0.0097 -0.0028 0.0067 -0.0168 0.1651 8 C :dzz -0.0003 -0.0001 0.0253 0.0124 -0.0262 0.0077 0.1836 9 O :s 1.0005 0.0000 -0.0051 -0.0023 -0.0018 0.0646 0.0137 10 O :s 0.0034 0.0011 0.8435 -0.4607 0.0070 -0.1946 0.1136 11 O :s -0.0018 -0.0029 -0.0853 -0.1055 0.0503 -1.5614 0.0985 12 O :pz -0.0020 -0.0004 -0.1771 -0.6163 0.4820 0.2316 0.1199 13 O :pz 0.0018 0.0016 0.0488 0.0504 -0.0102 0.5941 -0.0826 14 O :dxx -0.0006 0.0001 -0.0021 -0.0026 0.0019 0.0252 0.0005 15 O :dyy -0.0006 0.0001 -0.0021 -0.0026 0.0019 0.0252 0.0005 16 O :dzz -0.0005 -0.0001 0.0103 0.0145 -0.0096 0.0033 -0.0037 Orbital 8 9 10 11 12 13 14 1 C :s -0.2654 0.2098 -0.0000 -0.0312 0.0678 0.1733 0.0000 2 C :s -1.3374 0.7098 -0.0000 -0.0883 -0.3704 2.5167 0.0000 3 C :s 1.3774 0.0849 0.0000 -1.9251 -0.5073 -0.0916 0.0000 4 C :pz -1.4613 0.5031 0.0000 -0.6302 -0.2635 -0.4569 -0.0000 5 C :pz 1.4755 0.0600 0.0000 -1.0920 -0.2679 0.0093 0.0000 6 C :dxx -0.1021 -0.0809 0.4953 0.1288 0.4957 -0.6694 0.0818 7 C :dyy -0.1021 -0.0809 -0.4953 0.1288 0.4957 -0.6694 -0.0818 8 C :dzz 0.1076 0.3071 0.0000 -0.2956 -0.4749 -1.0421 0.0000 9 O :s 0.0489 -0.0594 0.0000 -0.7954 0.2131 0.0879 0.0000 10 O :s 0.3856 -0.4246 0.0000 -3.0537 0.9499 0.3796 0.0000 11 O :s -0.6284 -0.2716 -0.0000 5.9650 -0.3772 0.0909 -0.0000 12 O :pz -0.5898 -0.9588 0.0000 -0.0825 -1.0873 -0.5084 0.0000 13 O :pz 0.0185 1.9477 -0.0000 -1.1864 0.8393 -0.0667 0.0000 14 O :dxx 0.0333 -0.0322 0.0372 -0.1238 0.0445 0.0014 -0.5006 15 O :dyy 0.0333 -0.0322 -0.0372 -0.1238 0.0445 0.0014 0.5006 16 O :dzz -0.0523 -0.0335 -0.0000 -0.2302 0.0629 0.0877 0.0000 Orbital 15 1 C :s 0.2742 2 C :s 1.1767 3 C :s -0.0488 4 C :pz 1.2687 5 C :pz -0.0975 6 C :dxx -0.0701 7 C :dyy -0.0701 8 C :dzz 0.3599 9 O :s 0.2901 10 O :s 1.0549 11 O :s -2.4717 12 O :pz 0.1868 13 O :pz 0.9416 14 O :dxx 0.3486 15 O :dyy 0.3486 16 O :dzz -0.6703 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.4027 -0.7181 -1.5462 0.0419 -0.1446 0.2420 2 C :px 0.0343 -0.3438 1.7854 -0.4431 0.3387 0.0694 3 C :dxz -0.0569 0.0107 -0.0441 -0.0808 1.0348 0.5448 4 O :px -0.8022 0.4916 -0.0134 -1.4078 -0.1971 0.0567 5 O :px -0.0156 0.2020 -0.0798 1.8866 -0.3223 -0.3761 6 O :dxz 0.0266 0.0092 0.0365 0.0314 -0.1258 1.0715 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.4027 -0.7181 -1.5462 0.0419 -0.1446 0.2420 2 C :py 0.0343 -0.3438 1.7854 -0.4431 0.3387 0.0694 3 C :dyz -0.0569 0.0107 -0.0441 -0.0808 1.0348 0.5448 4 O :py -0.8022 0.4916 -0.0134 -1.4078 -0.1971 0.0567 5 O :py -0.0156 0.2020 -0.0798 1.8866 -0.3223 -0.3761 6 O :dyz 0.0266 0.0092 0.0365 0.0314 -0.1258 1.0715 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9906 -0.1636 2 O :dxy -0.0745 1.0012 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:37:00 2019 Host name : nazare072.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 : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -113.0235258595199355 Iter. 1: Coupled cluster CC2 energy : -113.0218214755329456 Iter. 2: Coupled cluster CC2 energy : -113.0336124713715975 Iter. 3: Coupled cluster CC2 energy : -113.0391029459354684 Iter. 4: Coupled cluster CC2 energy : -113.0388538841416448 Iter. 5: Coupled cluster CC2 energy : -113.0388237480825353 Iter. 6: Coupled cluster CC2 energy : -113.0388438228916499 Iter. 7: Coupled cluster CC2 energy : -113.0388403847660754 Iter. 8: Coupled cluster CC2 energy : -113.0388392192196392 Iter. 9: Coupled cluster CC2 energy : -113.0388393218818663 Iter. 10: Coupled cluster CC2 energy : -113.0388394934692258 Iter. 11: Coupled cluster CC2 energy : -113.0388395168368589 Iter. 12: Coupled cluster CC2 energy : -113.0388395376630086 Iter. 13: Coupled cluster CC2 energy : -113.0388395419025187 CC2 energy converged to within 0.10D-07 is -113.038839541903 Final 2-norm of the CC vector function: 5.05509309D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7008432849 Total MP2 energy: -113.0235258595 Total CC2 energy: -113.0388395419 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3135056006 8.5309213503 2 0.4246329079 11.5548492047 3 0.5964080141 16.2290876178 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.725333941286905 @@ 1 2 -112.614206634014408 @@ 1 3 -112.442431527795435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0715 % Double Excitation Contribution : 3.9285 % ||T1||/||T2|| : 4.9452 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 | 56 | | 0.686154 | | 3 3 | 1 1 | 61 | | -0.686154 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.088736 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.088736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9802 % Double Excitation Contribution : 7.0198 % ||T1||/||T2|| : 3.6394 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 | 45 | | 0.258837 | | 2 2 | 1 1 | 56 | | 0.632510 | | 3 3 | 1 1 | 61 | | 0.632510 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.096723 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.159315 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.096723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3225 % Double Excitation Contribution : 4.6775 % ||T1||/||T2|| : 4.5143 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 | 45 | | 0.937701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.066503 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.082437 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.082437 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.054264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043255 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2408403928 6.5536004611 2 0.2731948457 7.4340099118 3 0.5231100265 14.2345479152 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.797999149127889 @@ 1 2 -112.765644696154325 @@ 1 3 -112.515729515399954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9423 % Double Excitation Contribution (+/-): 0.6150 % / 0.4426 % ||T1||/||T2|| : 9.6719 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 | 56 | | 0.692496 | | 3 3 | 1 1 | 61 | | 0.692496 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.059688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7662 % Double Excitation Contribution (+/-): 0.2397 % / 0.9941 % ||T1||/||T2|| : 8.9470 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 | 56 | | -0.693960 | | 3 3 | 1 1 | 61 | | 0.693960 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.069892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7904 % Double Excitation Contribution (+/-): 0.3756 % / 0.8341 % ||T1||/||T2|| : 9.0372 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 | 45 | | 0.968806 | | 1 1 | 3 5 | 47 | | -0.205953 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.028744 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.037031 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.028744 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.037031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021996 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2798677913 7.6155899975 2 0.4857787958 13.2187134528 3 0.6220279121 16.9262405055 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.758971750586937 @@ 2 2 -112.553060746131152 @@ 2 3 -112.416811629800108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5963 % Double Excitation Contribution : 4.4037 % ||T1||/||T2|| : 4.6592 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 | 21 | | 0.950682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.108016 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089427 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.048629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195547 Printed all double excitations greater than 0.041970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3156 % Double Excitation Contribution : 8.6844 % ||T1||/||T2|| : 3.2427 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 | 16 | | 0.921494 | | 2 1 | 1 5 | 21 | | 0.193319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.061690 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.071137 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.066841 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158158 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.124992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191118 Printed all double excitations greater than 0.058939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3923 % Double Excitation Contribution : 4.6077 % ||T1||/||T2|| : 4.5501 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 | 26 | | 0.958476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.118388 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.097538 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.043961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195338 Printed all double excitations greater than 0.042931 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2071135123 5.6358453576 2 0.4071081852 11.0779772435 3 0.5853578071 15.9283961902 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.831726029626083 @@ 2 2 -112.631731356667515 @@ 2 3 -112.453481734771017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.2496 % / 0.6135 % ||T1||/||T2|| : 10.7175 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 | 21 | | 0.979350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026206 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026241 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7948 % Double Excitation Contribution (+/-): 0.6216 % / 1.5836 % ||T1||/||T2|| : 6.6594 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 | 16 | | 0.971570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043254 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.039691 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043124 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.040048 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.039209 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.053122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7091 % Double Excitation Contribution (+/-): 0.3379 % / 0.9530 % ||T1||/||T2|| : 8.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.965222 | | 1 2 | 3 1 | 28 | | -0.200003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.051522 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.039845 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.046465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022723 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2798677913 7.6155899975 2 0.4857787958 13.2187134528 3 0.6220279121 16.9262405055 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.758971750586937 @@ 3 2 -112.553060746131152 @@ 3 3 -112.416811629800108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5963 % Double Excitation Contribution : 4.4037 % ||T1||/||T2|| : 4.6592 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 | 21 | | 0.950682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089427 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.108016 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.048629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195547 Printed all double excitations greater than 0.041970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3156 % Double Excitation Contribution : 8.6844 % ||T1||/||T2|| : 3.2427 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 | 16 | | 0.921494 | | 3 1 | 1 5 | 21 | | 0.193319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.066841 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.071137 | | 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.061690 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.124992 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.158158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191118 Printed all double excitations greater than 0.058939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3923 % Double Excitation Contribution : 4.6077 % ||T1||/||T2|| : 4.5501 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 | 28 | | 0.958476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.043961 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.097538 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.118388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195338 Printed all double excitations greater than 0.042931 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2071135123 5.6358453576 2 0.4071081852 11.0779772435 3 0.5853578071 15.9283961902 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.831726029626083 @@ 3 2 -112.631731356667515 @@ 3 3 -112.453481734771017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.2496 % / 0.6135 % ||T1||/||T2|| : 10.7175 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 | 21 | | 0.979350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034633 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026206 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7948 % Double Excitation Contribution (+/-): 0.6216 % / 1.5836 % ||T1||/||T2|| : 6.6594 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 | 16 | | 0.971570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043124 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043254 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.053122 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.040048 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.039209 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.039691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7091 % Double Excitation Contribution (+/-): 0.3379 % / 0.9530 % ||T1||/||T2|| : 8.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.965222 | | 1 3 | 3 1 | 30 | | -0.200003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.046465 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.051522 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.039845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022723 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012509124 8.1974543217 2 0.3135057378 8.5309250833 3 0.8465705905 23.0363575993 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.737588629472825 @@ 4 2 -112.725333804103045 @@ 4 3 -112.192268951391171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3394 % Double Excitation Contribution : 4.6606 % ||T1||/||T2|| : 4.5229 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 | 16 | | -0.682986 | | 3 2 | 1 1 | 11 | | 0.682989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.079025 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.079025 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.079025 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.079025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195284 Printed all double excitations greater than 0.043177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3943 % Double Excitation Contribution : 5.6057 % ||T1||/||T2|| : 4.1035 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 | 16 | | 0.680133 | | 3 2 | 1 1 | 11 | | 0.680142 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.091357 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.084560 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.084559 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.091356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.194313 Printed all double excitations greater than 0.047353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1922 % Double Excitation Contribution : 8.8078 % ||T1||/||T2|| : 3.2177 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 | 17 | | 0.667094 | | 3 2 | 2 1 | 12 | | 0.667133 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.116175 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.115215 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.115210 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.116169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.190989 Printed all double excitations greater than 0.059356 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2731905355 7.4338926245 2 0.2980230734 8.1096203526 3 0.8455529165 23.0086652797 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.765649006384919 @@ 4 2 -112.740816468543557 @@ 4 3 -112.193286625440180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7661 % Double Excitation Contribution (+/-): 0.2397 % / 0.9942 % ||T1||/||T2|| : 8.9466 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 | 16 | | 0.693970 | | 3 2 | 1 1 | 11 | | 0.693950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036656 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033235 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033228 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4600 % Double Excitation Contribution (+/-): 0.2674 % / 1.2726 % ||T1||/||T2|| : 7.9959 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 | 16 | | 0.694096 | | 3 2 | 1 1 | 11 | | -0.694049 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.043456 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.036545 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036549 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.043455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3464 % Double Excitation Contribution (+/-): 0.6196 % / 2.0340 % ||T1||/||T2|| : 6.0568 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 | 17 | | 0.689189 | | 3 2 | 2 1 | 12 | | 0.689167 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.038412 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.056469 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.055964 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.038413 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.055965 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.056470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032580 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0388395419025187 Iter. 1: Coupled cluster CCSD energy : -113.0082875924672123 Iter. 2: Coupled cluster CCSD energy : -113.0197839449785562 Iter. 3: Coupled cluster CCSD energy : -113.0235877122214845 Iter. 4: Coupled cluster CCSD energy : -113.0239364441135024 Iter. 5: Coupled cluster CCSD energy : -113.0239503701429129 Iter. 6: Coupled cluster CCSD energy : -113.0239023913235314 Iter. 7: Coupled cluster CCSD energy : -113.0238864191695285 Iter. 8: Coupled cluster CCSD energy : -113.0238838123882914 Iter. 9: Coupled cluster CCSD energy : -113.0238826662176592 Iter. 10: Coupled cluster CCSD energy : -113.0238828007749134 Iter. 11: Coupled cluster CCSD energy : -113.0238825534219274 Iter. 12: Coupled cluster CCSD energy : -113.0238825243233975 Iter. 13: Coupled cluster CCSD energy : -113.0238825296251690 CCSD energy converged to within 0.10D-07 is -113.023882529625 Final 2-norm of the CC vector function: 1.28310948D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7008432849 Total RSTAR energy: -113.0388395419 Total CCSD energy: -113.0238825296 +--------------------------------------------+ ! 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: 3902 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 0.2869261944 7.8076589149 2 0.4445841597 12.0977503838 3 0.6011822067 16.3590000066 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.736956335256423 @@ 1 2 -112.579298369905914 @@ 1 3 -112.422700322929714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6956 % Double Excitation Contribution : 6.3044 % ||T1||/||T2|| : 3.8551 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 | 56 | | 0.676998 | | 3 3 | 1 1 | 61 | | -0.676998 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.120343 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.120343 | | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.051150 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.051150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193593 Printed all double excitations greater than 0.050217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6197 % Double Excitation Contribution : 7.3803 % ||T1||/||T2|| : 3.5425 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 | 45 | | 0.304167 | | 2 2 | 1 1 | 56 | | 0.616969 | | 3 3 | 1 1 | 61 | | 0.616969 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.112123 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.111750 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.112123 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.075951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8554 % Double Excitation Contribution : 9.1446 % ||T1||/||T2|| : 3.1521 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 | 45 | | 0.897636 | | 2 2 | 1 1 | 56 | | -0.199948 | | 3 3 | 1 1 | 61 | | -0.199948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.088100 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.074244 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.061402 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.074244 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.061402 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080531 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060480 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.2207614115 6.0072235874 2 0.2547535879 6.9321977591 3 0.5218605441 14.2005477686 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.803121118113211 @@ 1 2 -112.769128941727956 @@ 1 3 -112.502021985559281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8995 % Double Excitation Contribution (+/-): 0.5659 % / 0.5346 % ||T1||/||T2|| : 9.4798 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 | 56 | | 0.692053 | | 3 3 | 1 1 | 61 | | 0.692053 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.057405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5606 % Double Excitation Contribution (+/-): 0.1659 % / 1.2735 % ||T1||/||T2|| : 8.2749 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 | 56 | | -0.692955 | | 3 3 | 1 1 | 61 | | 0.692955 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.080555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1765 % Double Excitation Contribution (+/-): 0.2362 % / 1.5873 % ||T1||/||T2|| : 7.3376 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 | 45 | | 0.961625 | | 1 1 | 3 5 | 47 | | -0.221689 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.037382 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.030596 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.037382 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.030596 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.031447 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.031133 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.031447 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.031133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.027007 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2768044714 7.5322328229 2 0.4677882129 12.7291647899 3 0.6042893554 16.4435498245 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.747078058204764 @@ 2 2 -112.556094316733081 @@ 2 3 -112.419593174199804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7140 % Double Excitation Contribution : 5.2860 % ||T1||/||T2|| : 4.2329 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 | 21 | | 0.948433 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.117444 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077943 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.047729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6351 % Double Excitation Contribution : 24.3649 % ||T1||/||T2|| : 1.7619 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 | 16 | | 0.846360 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.362673 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.171056 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.202137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.173937 Printed all double excitations greater than 0.098722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7036 % Double Excitation Contribution : 15.2964 % ||T1||/||T2|| : 2.3532 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 | 26 | | 0.900000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.131689 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.081894 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.090452 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.234684 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.092489 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.146761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.184069 Printed all double excitations greater than 0.078221 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2020797289 5.4988691440 2 0.4039530792 10.9921224397 3 0.5319782399 14.4758642780 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.821802800731362 @@ 2 2 -112.619929450470877 @@ 2 3 -112.491904289698965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8834 % Double Excitation Contribution (+/-): 0.1901 % / 0.9266 % ||T1||/||T2|| : 9.4104 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 | 21 | | 0.976811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022300 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.037569 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.024627 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0625 % Double Excitation Contribution (+/-): 0.3818 % / 2.5557 % ||T1||/||T2|| : 5.7483 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 | 16 | | 0.965958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047964 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.039829 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.088411 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.070833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9675 % Double Excitation Contribution (+/-): 12.4061 % / 67.6264 % ||T1||/||T2|| : 0.4995 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 | 26 | | 0.357818 | | 1 2 | 3 1 | 28 | | -0.107551 | | 2 1 | 1 4 | 16 | | 0.186150 | | 2 1 | 1 5 | 21 | | 0.099225 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.461774 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.324415 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.181975 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.602925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.089370 Printed all double excitations greater than 0.178922 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2768044714 7.5322328229 2 0.4677882129 12.7291647899 3 0.6042893554 16.4435498245 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.747078058204778 @@ 3 2 -112.556094316733081 @@ 3 3 -112.419593174199818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7140 % Double Excitation Contribution : 5.2860 % ||T1||/||T2|| : 4.2329 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 | 21 | | 0.948433 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077943 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.117444 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.047729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6351 % Double Excitation Contribution : 24.3649 % ||T1||/||T2|| : 1.7619 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 | 16 | | 0.846360 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.171056 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.362673 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.202137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.173937 Printed all double excitations greater than 0.098722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7036 % Double Excitation Contribution : 15.2964 % ||T1||/||T2|| : 2.3532 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 | 28 | | 0.900000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.081894 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.090452 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.131689 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.146761 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.092489 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.234684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.184069 Printed all double excitations greater than 0.078221 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2020797289 5.4988691440 2 0.4039530792 10.9921224397 3 0.5319782399 14.4758642780 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.821802800731362 @@ 3 2 -112.619929450470877 @@ 3 3 -112.491904289698979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8834 % Double Excitation Contribution (+/-): 0.1901 % / 0.9266 % ||T1||/||T2|| : 9.4104 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 | 21 | | 0.976811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.037569 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.024627 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032605 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0625 % Double Excitation Contribution (+/-): 0.3818 % / 2.5557 % ||T1||/||T2|| : 5.7483 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 | 16 | | 0.965958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047964 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.088411 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.039829 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.070833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9675 % Double Excitation Contribution (+/-): 12.4061 % / 67.6264 % ||T1||/||T2|| : 0.4995 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 | 28 | | 0.357818 | | 1 3 | 3 1 | 30 | | -0.107551 | | 3 1 | 1 4 | 16 | | 0.186150 | | 3 1 | 1 5 | 21 | | 0.099225 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.461774 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.324415 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.602925 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.181975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.089370 Printed all double excitations greater than 0.178922 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.2825950030 7.6898012024 2 0.2869262941 7.8076616282 3 0.6392910092 17.3959932722 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.741287526626834 @@ 4 2 -112.736956235542806 @@ 4 3 -112.384591520467652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5142 % Double Excitation Contribution : 6.4858 % ||T1||/||T2|| : 3.7972 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 | 16 | | -0.676006 | | 3 2 | 1 1 | 11 | | 0.676006 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.100390 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.100390 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.100390 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.100390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193406 Printed all double excitations greater than 0.050934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7358 % Double Excitation Contribution : 9.2642 % ||T1||/||T2|| : 3.1296 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 | 16 | | 0.666219 | | 3 2 | 1 1 | 11 | | 0.666219 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.064420 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124045 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.112814 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.112814 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190511 Printed all double excitations greater than 0.060874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0282 % Double Excitation Contribution : 98.9718 % ||T1||/||T2|| : 0.1019 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 | 16 | | 0.034878 | | 3 2 | 1 1 | 11 | | 0.034878 | | 4 1 | 1 4 | 7 | | 0.024583 | | 4 1 | 1 5 | 9 | | -0.084545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.202306 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.926956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.020280 Printed all double excitations greater than 0.198969 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.2547482485 6.9320524676 2 0.2740567814 7.4574643746 3 0.5925571293 16.1242997106 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.769134281094239 @@ 4 2 -112.749825748203662 @@ 4 3 -112.431325400368621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5604 % Double Excitation Contribution (+/-): 0.1660 % / 1.2735 % ||T1||/||T2|| : 8.2744 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 | 16 | | 0.692955 | | 3 2 | 1 1 | 11 | | 0.692955 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.045385 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035171 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035171 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.045385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8287 % Double Excitation Contribution (+/-): 0.1761 % / 1.9952 % ||T1||/||T2|| : 6.7123 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 | 16 | | 0.691474 | | 3 2 | 1 1 | 11 | | -0.691474 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.033517 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.057649 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.041216 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.041216 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1694 % Double Excitation Contribution (+/-): 7.1626 % / 91.6679 % ||T1||/||T2|| : 0.1088 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 | 16 | | 0.075283 | | 3 2 | 1 1 | 11 | | -0.075283 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.207171 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.250931 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.885752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.021628 Printed all double excitations greater than 0.198827 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0238825296251690 Iter. 1: Coupled cluster CC3 energy : -113.0446591103906826 Iter. 2: Coupled cluster CC3 energy : -113.0419793209155017 Iter. 3: Coupled cluster CC3 energy : -113.0428037551274087 Iter. 4: Coupled cluster CC3 energy : -113.0430468286765517 Iter. 5: Coupled cluster CC3 energy : -113.0430444739228477 Iter. 6: Coupled cluster CC3 energy : -113.0430594624972400 Iter. 7: Coupled cluster CC3 energy : -113.0430599077801190 Iter. 8: Coupled cluster CC3 energy : -113.0430600729992676 Iter. 9: Coupled cluster CC3 energy : -113.0430600565629220 Iter. 10: Coupled cluster CC3 energy : -113.0430600351988204 Iter. 11: Coupled cluster CC3 energy : -113.0430600373663452 CC3 energy converged to within 0.10D-07 is -113.043060037366 Final 2-norm of the CC vector function: 9.78622363D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7008432849 Total RSTAR energy: -113.0238825296 Total CC3 energy: -113.0430600374 +--------------------------------------------+ ! 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: 3902 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= 0.601182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2896690507 7.8822958316 2 0.4395849229 11.9617142295 3 0.5586527706 15.2017151808 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.753390986693574 @@ 1 2 -112.603475114484098 @@ 1 3 -112.484407266763299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0203 % Double Excitation Contribution : 7.9797 % ||T1||/||T2|| : 3.3959 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 | 56 | | 0.671162 | | 3 3 | 1 1 | 61 | | -0.671162 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.139845 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.056787 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.139845 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.056787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9616 % Double Excitation Contribution : 12.0384 % ||T1||/||T2|| : 2.7031 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 | 45 | | 0.308029 | | 2 2 | 1 1 | 56 | | 0.597681 | | 3 3 | 1 1 | 61 | | 0.597681 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.148632 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.159236 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.148632 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.111202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.187576 Printed all double excitations greater than 0.069393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7388 % Double Excitation Contribution : 98.2612 % ||T1||/||T2|| : 0.1330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 4 | 38 | | -0.034237 | | 1 1 | 5 5 | 49 | | 0.091397 | | 2 2 | 1 1 | 56 | | 0.061857 | | 3 3 | 1 1 | 61 | | -0.061857 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.230120 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.613464 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.230120 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.613464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.026373 Printed all double excitations greater than 0.198254 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= 0.558653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289818 7.886343 2 0.439392 11.956468 3 0.560066 15.240166 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= 0.560066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289816 7.886291 2 0.439398 11.956622 3 0.560019 15.238894 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.483040984159331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0771 % Double Excitation Contribution : 7.9229 % ||T1||/||T2|| : 3.4091 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 | 56 | | 0.671371 | | 3 3 | 1 1 | 61 | | -0.671371 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.139145 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.056459 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.139145 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.056459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191914 Printed all double excitations greater than 0.056295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1641 % Double Excitation Contribution : 11.8359 % ||T1||/||T2|| : 2.7293 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 | 45 | | 0.306869 | | 2 2 | 1 1 | 56 | | 0.598863 | | 3 3 | 1 1 | 61 | | 0.598863 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.147233 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.156710 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.147233 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.110614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.187791 Printed all double excitations greater than 0.068807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7343 % Double Excitation Contribution : 98.2657 % ||T1||/||T2|| : 0.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 4 | 38 | | -0.034272 | | 1 1 | 5 5 | 49 | | 0.091724 | | 2 2 | 1 1 | 56 | | 0.061430 | | 3 3 | 1 1 | 61 | | -0.061430 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.229089 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.613678 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.229089 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.613678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.026338 Printed all double excitations greater than 0.198258 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= 0.439398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290213 7.897095 2 0.439019 11.946301 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= 0.439019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290213 7.897108 2 0.439017 11.946269 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.604042702318978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2218 % Double Excitation Contribution : 7.7782 % ||T1||/||T2|| : 3.4433 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 | 56 | | 0.671907 | | 3 3 | 1 1 | 61 | | -0.671907 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.137349 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.137349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192064 Printed all double excitations greater than 0.055779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6484 % Double Excitation Contribution : 11.3516 % ||T1||/||T2|| : 2.7945 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 | 45 | | 0.304051 | | 2 2 | 1 1 | 56 | | 0.601672 | | 3 3 | 1 1 | 61 | | 0.601672 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.143810 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.150702 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.143810 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.108961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.188307 Printed all double excitations greater than 0.067384 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290663 7.909353 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290663 7.909339 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.752397166932226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3750 % Double Excitation Contribution : 7.6250 % ||T1||/||T2|| : 3.4806 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 | 56 | | 0.672471 | | 3 3 | 1 1 | 61 | | -0.672471 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.135447 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.135447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.192224 Printed all double excitations greater than 0.055227 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.521861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2295227511 6.2456317645 2 0.2612011301 7.1076443071 3 0.5111762482 13.9098132877 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.813537286287641 @@ 1 2 -112.781858907270546 @@ 1 3 -112.531883789207058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5379 % Double Excitation Contribution (+/-): 0.8689 % / 0.5931 % ||T1||/||T2|| : 8.2095 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 | 56 | | 0.691086 | | 3 3 | 1 1 | 61 | | 0.691086 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.075758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0578 % Double Excitation Contribution (+/-): 0.1776 % / 1.7646 % ||T1||/||T2|| : 7.1056 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 | 56 | | -0.691403 | | 3 3 | 1 1 | 61 | | 0.691403 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.101140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5974 % Double Excitation Contribution (+/-): 0.2782 % / 2.1244 % ||T1||/||T2|| : 6.3735 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 | 45 | | 0.959480 | | 1 1 | 3 5 | 47 | | -0.214438 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.042383 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.035632 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.042383 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.035632 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.042755 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.039083 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.042755 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.039083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.031001 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= 0.511176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229512 6.245335 2 0.261208 7.107832 3 0.511250 13.911831 Converged root to diff. -0.000074 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.531809643052057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5410 % Double Excitation Contribution (+/-): 0.8663 % / 0.5927 % ||T1||/||T2|| : 8.2181 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 | 56 | | 0.691094 | | 3 3 | 1 1 | 61 | | 0.691094 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.075625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0616 % Double Excitation Contribution (+/-): 0.1774 % / 1.7611 % ||T1||/||T2|| : 7.1125 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 | 56 | | -0.691414 | | 3 3 | 1 1 | 61 | | 0.691414 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.101007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198052 Printed all double excitations greater than 0.027846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5988 % Double Excitation Contribution (+/-): 0.2779 % / 2.1234 % ||T1||/||T2|| : 6.3754 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 | 45 | | 0.959492 | | 1 1 | 3 5 | 47 | | -0.214440 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.042351 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.035629 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.042351 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.035629 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.042750 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.039075 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.042750 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.039075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030992 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= 0.261208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229185 6.236441 2 0.261321 7.110896 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= 0.261321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229185 6.236450 2 0.261321 7.110902 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.781739181126738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6115 % Double Excitation Contribution (+/-): 0.7993 % / 0.5892 % ||T1||/||T2|| : 8.4274 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 | 56 | | 0.691338 | | 3 3 | 1 1 | 61 | | 0.691338 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.071668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1546 % Double Excitation Contribution (+/-): 0.1764 % / 1.6690 % ||T1||/||T2|| : 7.2931 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 | 56 | | -0.691751 | | 3 3 | 1 1 | 61 | | 0.691751 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.097079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027169 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229154 6.235590 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.813906327312608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6186 % Double Excitation Contribution (+/-): 0.7927 % / 0.5887 % ||T1||/||T2|| : 8.4492 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 | 56 | | 0.691361 | | 3 3 | 1 1 | 61 | | 0.691361 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.071274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023507 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.604289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2727621195 7.4222348307 2 0.4432874853 12.0624660771 3 0.5655552275 15.3895405873 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.770297917902283 @@ 2 2 -112.599772552096582 @@ 2 3 -112.477504809872883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0635 % Double Excitation Contribution : 6.9365 % ||T1||/||T2|| : 3.6629 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 | 21 | | 0.944287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.143263 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.100228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.192939 Printed all double excitations greater than 0.052674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.1639 % Double Excitation Contribution : 41.8361 % ||T1||/||T2|| : 1.1791 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 | 16 | | 0.747137 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.476197 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.236908 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.283616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.152530 Printed all double excitations greater than 0.129362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2061 % Double Excitation Contribution : 74.7939 % ||T1||/||T2|| : 0.5805 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 | 26 | | -0.239394 | | 2 1 | 1 4 | 16 | | 0.409095 | | 2 1 | 1 5 | 21 | | 0.121400 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.194960 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.506287 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.583217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.100411 Printed all double excitations greater than 0.172967 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= 0.565555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272985 7.428308 2 0.443909 12.079380 3 0.566568 15.417100 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= 0.566568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272980 7.428159 2 0.443892 12.078908 3 0.566548 15.416557 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.476511969331895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1031 % Double Excitation Contribution : 6.8969 % ||T1||/||T2|| : 3.6741 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 | 21 | | 0.944389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.142618 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.099590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.192980 Printed all double excitations greater than 0.052524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.4849 % Double Excitation Contribution : 41.5151 % ||T1||/||T2|| : 1.1869 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 | 16 | | 0.749098 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.474486 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.235301 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.283004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.152951 Printed all double excitations greater than 0.128864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3335 % Double Excitation Contribution : 74.6665 % ||T1||/||T2|| : 0.5825 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 | 26 | | -0.244275 | | 2 1 | 1 4 | 16 | | 0.407613 | | 2 1 | 1 5 | 21 | | 0.121417 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.198297 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.504307 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.582221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.100665 Printed all double excitations greater than 0.172820 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= 0.443892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273647 7.446300 2 0.445705 12.128259 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= 0.445705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273637 7.446054 2 0.445678 12.127503 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.597382494563433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2148 % Double Excitation Contribution : 6.7852 % ||T1||/||T2|| : 3.7065 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 | 21 | | 0.944669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.140800 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.097795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193096 Printed all double excitations greater than 0.052097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.4163 % Double Excitation Contribution : 40.5837 % ||T1||/||T2|| : 1.2100 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 | 16 | | 0.754730 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.469483 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.230753 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.280852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.154164 Printed all double excitations greater than 0.127411 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274473 7.468802 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274470 7.468708 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.768590042278547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3489 % Double Excitation Contribution : 6.6511 % ||T1||/||T2|| : 3.7464 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 | 21 | | 0.945009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.138606 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193235 Printed all double excitations greater than 0.051579 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.531978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1977585884 5.3812849305 2 0.3975430198 10.8176958515 3 0.4695229934 12.7763705694 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.845301448939523 @@ 2 2 -112.645517017574377 @@ 2 3 -112.573537043946558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4914 % Double Excitation Contribution (+/-): 0.2599 % / 1.2487 % ||T1||/||T2|| : 8.0801 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 | 21 | | 0.975142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028830 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.046176 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.035138 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1509 % Double Excitation Contribution (+/-): 0.9980 % / 5.8510 % ||T1||/||T2|| : 3.6879 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 | 16 | | 0.941279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.073841 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.078787 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.142438 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.132452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193029 Printed all double excitations greater than 0.052341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5244 % Double Excitation Contribution (+/-): 12.7347 % / 66.7409 % ||T1||/||T2|| : 0.5082 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 | 26 | | 0.115226 | | 2 1 | 1 4 | 16 | | 0.395687 | | 2 1 | 1 5 | 21 | | 0.126460 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.477915 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.332317 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.600360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.090608 Printed all double excitations greater than 0.178298 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= 0.469523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198175 5.392623 2 0.397945 10.828639 3 0.471016 12.817000 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= 0.471016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198168 5.392417 2 0.397952 10.828833 3 0.470983 12.816106 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.572076779989018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5024 % Double Excitation Contribution (+/-): 0.2578 % / 1.2398 % ||T1||/||T2|| : 8.1100 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 | 21 | | 0.975224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028593 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.045918 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034993 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3485 % Double Excitation Contribution (+/-): 0.9564 % / 5.6951 % ||T1||/||T2|| : 3.7462 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 | 16 | | 0.942678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.072528 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.076834 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.140297 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.130476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193234 Printed all double excitations greater than 0.051581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1115 % Double Excitation Contribution (+/-): 12.8167 % / 67.0718 % ||T1||/||T2|| : 0.5017 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 | 26 | | 0.117491 | | 2 1 | 1 4 | 16 | | 0.389742 | | 2 1 | 1 5 | 21 | | 0.126564 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.477854 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.333385 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.602387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.089692 Printed all double excitations greater than 0.178761 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= 0.397952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198624 5.404824 2 0.398381 10.840501 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= 0.398381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198622 5.404770 2 0.398383 10.840565 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.644676576932639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5144 % Double Excitation Contribution (+/-): 0.2557 % / 1.2298 % ||T1||/||T2|| : 8.1434 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 | 21 | | 0.975315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028340 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.045632 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034801 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.043958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5566 % Double Excitation Contribution (+/-): 0.9150 % / 5.5284 % ||T1||/||T2|| : 3.8105 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 | 16 | | 0.944145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.071163 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.074848 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.138020 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.128222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.193449 Printed all double excitations greater than 0.050768 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199722 5.434724 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199718 5.434614 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.843341657062410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5448 % Double Excitation Contribution (+/-): 0.2508 % / 1.2043 % ||T1||/||T2|| : 8.2293 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 | 21 | | 0.975528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027720 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044905 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034286 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.043115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024126 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.604289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2727621195 7.4222348307 2 0.4432874853 12.0624660771 3 0.5655552275 15.3895405873 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.770297917902269 @@ 3 2 -112.599772552096582 @@ 3 3 -112.477504809872883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0635 % Double Excitation Contribution : 6.9365 % ||T1||/||T2|| : 3.6629 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 | 21 | | 0.944287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.100228 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.143263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.192939 Printed all double excitations greater than 0.052674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.1639 % Double Excitation Contribution : 41.8361 % ||T1||/||T2|| : 1.1791 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 | 16 | | 0.747137 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.236908 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.476197 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.283616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.152530 Printed all double excitations greater than 0.129362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2061 % Double Excitation Contribution : 74.7939 % ||T1||/||T2|| : 0.5805 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 | 28 | | -0.239394 | | 3 1 | 1 4 | 16 | | 0.409095 | | 3 1 | 1 5 | 21 | | 0.121400 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.194960 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.583217 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.506287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.100411 Printed all double excitations greater than 0.172967 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= 0.565555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272985 7.428308 2 0.443909 12.079380 3 0.566568 15.417100 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= 0.566568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272980 7.428159 2 0.443892 12.078908 3 0.566548 15.416557 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.476511969331895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1031 % Double Excitation Contribution : 6.8969 % ||T1||/||T2|| : 3.6741 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 | 21 | | 0.944389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.099590 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.142618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.192980 Printed all double excitations greater than 0.052524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.4849 % Double Excitation Contribution : 41.5151 % ||T1||/||T2|| : 1.1869 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 | 16 | | 0.749098 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.235301 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.474486 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.283004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.152951 Printed all double excitations greater than 0.128864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3335 % Double Excitation Contribution : 74.6665 % ||T1||/||T2|| : 0.5825 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 | 28 | | -0.244275 | | 3 1 | 1 4 | 16 | | 0.407613 | | 3 1 | 1 5 | 21 | | 0.121417 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.198297 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.582221 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.504307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.100665 Printed all double excitations greater than 0.172820 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= 0.443892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273647 7.446300 2 0.445705 12.128259 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= 0.445705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273637 7.446054 2 0.445678 12.127503 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.597382494563433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2148 % Double Excitation Contribution : 6.7852 % ||T1||/||T2|| : 3.7065 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 | 21 | | 0.944669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.097795 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.140800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193096 Printed all double excitations greater than 0.052097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.4163 % Double Excitation Contribution : 40.5837 % ||T1||/||T2|| : 1.2100 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 | 16 | | 0.754730 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.230753 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.469483 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.280852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.154164 Printed all double excitations greater than 0.127411 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274473 7.468802 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274470 7.468708 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.768590042278547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3489 % Double Excitation Contribution : 6.6511 % ||T1||/||T2|| : 3.7464 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 | 21 | | 0.945009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095694 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.138606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193235 Printed all double excitations greater than 0.051579 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.531978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1977585884 5.3812849305 2 0.3975430198 10.8176958515 3 0.4695229934 12.7763705694 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.845301448939523 @@ 3 2 -112.645517017574377 @@ 3 3 -112.573537043946558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4914 % Double Excitation Contribution (+/-): 0.2599 % / 1.2487 % ||T1||/||T2|| : 8.0801 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 | 21 | | 0.975142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.046176 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.035138 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044579 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.024565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1509 % Double Excitation Contribution (+/-): 0.9980 % / 5.8510 % ||T1||/||T2|| : 3.6879 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 | 16 | | 0.941279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.073841 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.142438 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.078787 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.132452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193029 Printed all double excitations greater than 0.052341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5244 % Double Excitation Contribution (+/-): 12.7347 % / 66.7409 % ||T1||/||T2|| : 0.5082 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 | 28 | | 0.115226 | | 3 1 | 1 4 | 16 | | 0.395687 | | 3 1 | 1 5 | 21 | | 0.126460 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.477915 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.332317 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.600360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.090608 Printed all double excitations greater than 0.178298 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= 0.469523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198175 5.392623 2 0.397945 10.828639 3 0.471016 12.817000 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= 0.471016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198168 5.392417 2 0.397952 10.828833 3 0.470983 12.816106 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.572076779989018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5024 % Double Excitation Contribution (+/-): 0.2578 % / 1.2398 % ||T1||/||T2|| : 8.1100 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 | 21 | | 0.975224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.045918 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034993 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044288 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3485 % Double Excitation Contribution (+/-): 0.9564 % / 5.6951 % ||T1||/||T2|| : 3.7462 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 | 16 | | 0.942678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.072528 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.140297 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.076834 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.130476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193234 Printed all double excitations greater than 0.051581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1115 % Double Excitation Contribution (+/-): 12.8167 % / 67.0718 % ||T1||/||T2|| : 0.5017 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 | 28 | | 0.117491 | | 3 1 | 1 4 | 16 | | 0.389742 | | 3 1 | 1 5 | 21 | | 0.126564 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.477854 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.333385 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.602387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.089692 Printed all double excitations greater than 0.178761 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= 0.397952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198624 5.404824 2 0.398381 10.840501 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= 0.398381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198622 5.404770 2 0.398383 10.840565 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.644676576932625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5144 % Double Excitation Contribution (+/-): 0.2557 % / 1.2298 % ||T1||/||T2|| : 8.1434 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 | 21 | | 0.975315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.045632 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034801 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.043958 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5566 % Double Excitation Contribution (+/-): 0.9150 % / 5.5284 % ||T1||/||T2|| : 3.8105 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 | 16 | | 0.944145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.071163 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.138020 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.074848 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.128222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.193449 Printed all double excitations greater than 0.050768 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199722 5.434724 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199718 5.434614 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.843341657062396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5448 % Double Excitation Contribution (+/-): 0.2508 % / 1.2043 % ||T1||/||T2|| : 8.2293 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 | 21 | | 0.975528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044905 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034286 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.043115 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024126 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.639291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858798055 7.7791852264 2 0.2895311564 7.8785435371 3 0.5573440948 15.1661043018 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.757180231825956 @@ 4 2 -112.753528880981577 @@ 4 3 -112.485715942528216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0348 % Double Excitation Contribution : 8.9652 % ||T1||/||T2|| : 3.1866 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 | 16 | | -0.667157 | | 3 2 | 1 1 | 11 | | 0.667157 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.123537 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.123537 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.123537 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.123537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190824 Printed all double excitations greater than 0.059884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0520 % Double Excitation Contribution : 11.9480 % ||T1||/||T2|| : 2.7147 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 | 16 | | 0.656528 | | 3 2 | 1 1 | 11 | | 0.656528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.079469 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.143986 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.130998 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.130998 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.143986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.187672 Printed all double excitations greater than 0.069132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9754 % Double Excitation Contribution : 99.0246 % ||T1||/||T2|| : 0.0992 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 | 16 | | 0.046580 | | 3 2 | 1 1 | 11 | | 0.046580 | | 4 1 | 1 4 | 7 | | 0.025582 | | 4 1 | 1 5 | 9 | | -0.068129 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.917428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.019753 Printed all double excitations greater than 0.199022 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= 0.557344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286066 7.784246 2 0.289823 7.886495 3 0.560108 15.241322 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= 0.560108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286056 7.783988 2 0.289812 7.886188 3 0.560018 15.238870 Converged root to diff. 0.000090 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.483041848577088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1969 % Double Excitation Contribution : 8.8031 % ||T1||/||T2|| : 3.2186 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 | 16 | | -0.667758 | | 3 2 | 1 1 | 11 | | 0.667758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.122075 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.122075 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.122075 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.122075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190994 Printed all double excitations greater than 0.059340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2323 % Double Excitation Contribution : 11.7677 % ||T1||/||T2|| : 2.7382 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 | 16 | | 0.657206 | | 3 2 | 1 1 | 11 | | 0.657206 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.078695 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.142622 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.129744 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129744 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.142622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.187864 Printed all double excitations greater than 0.068608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9695 % Double Excitation Contribution : 99.0305 % ||T1||/||T2|| : 0.0989 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 | 16 | | 0.045934 | | 3 2 | 1 1 | 11 | | 0.045934 | | 4 1 | 1 4 | 7 | | 0.025619 | | 4 1 | 1 5 | 9 | | -0.068579 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.917703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.019693 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= 0.289812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286637 7.799776 2 0.290663 7.909334 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= 0.290663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286634 7.799719 2 0.290660 7.909261 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.752400049898242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6294 % Double Excitation Contribution : 8.3706 % ||T1||/||T2|| : 3.3086 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 | 16 | | -0.669355 | | 3 2 | 1 1 | 11 | | 0.669355 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.118124 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118124 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.118124 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.118124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191446 Printed all double excitations greater than 0.057864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7040 % Double Excitation Contribution : 11.2960 % ||T1||/||T2|| : 2.8023 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 | 16 | | 0.658973 | | 3 2 | 1 1 | 11 | | 0.658973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.076542 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.139010 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.126453 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.126453 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.188366 Printed all double excitations greater than 0.067219 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286644 7.799990 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.756415663940601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6294 % Double Excitation Contribution : 8.3706 % ||T1||/||T2|| : 3.3086 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 | 16 | | -0.669355 | | 3 2 | 1 1 | 11 | | 0.669355 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.118124 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118124 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.118124 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.118124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191446 Printed all double excitations greater than 0.057864 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.592557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2611883439 7.1072963775 2 0.2775889687 7.5535800786 3 0.5071021535 13.7989515333 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.781871693449034 @@ 4 2 -112.765471068706773 @@ 4 3 -112.535957883840766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0246 % Double Excitation Contribution (+/-): 0.1779 % / 1.7975 % ||T1||/||T2|| : 7.0444 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 | 16 | | 0.691283 | | 3 2 | 1 1 | 11 | | 0.691283 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057688 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044830 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044830 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1082 % Double Excitation Contribution (+/-): 0.1980 % / 2.6937 % ||T1||/||T2|| : 5.7949 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 | 16 | | 0.689150 | | 3 2 | 1 1 | 11 | | -0.689150 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.042875 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.069457 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.049534 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049534 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.034010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9528 % Double Excitation Contribution (+/-): 8.0437 % / 90.0036 % ||T1||/||T2|| : 0.1411 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 | 16 | | 0.097256 | | 3 2 | 1 1 | 11 | | -0.097256 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.199074 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.268463 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.865454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.027948 Printed all double excitations greater than 0.198038 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= 0.507102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261206 7.107773 2 0.277800 7.559333 3 0.510112 13.880850 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= 0.510112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261215 7.108020 2 0.277807 7.559504 3 0.510010 13.878065 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= 0.510010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261215 7.108011 2 0.277806 7.559498 3 0.510013 13.878160 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.533047024758631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0644 % Double Excitation Contribution (+/-): 0.1774 % / 1.7582 % ||T1||/||T2|| : 7.1179 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 | 16 | | 0.691426 | | 3 2 | 1 1 | 11 | | 0.691426 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.056837 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044041 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.044041 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.056837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1601 % Double Excitation Contribution (+/-): 0.1971 % / 2.6428 % ||T1||/||T2|| : 5.8491 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 | 16 | | 0.689338 | | 3 2 | 1 1 | 11 | | -0.689338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.042361 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.068607 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.048809 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048809 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.068607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9039 % Double Excitation Contribution (+/-): 8.0228 % / 90.0733 % ||T1||/||T2|| : 0.1393 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 | 16 | | 0.096041 | | 3 2 | 1 1 | 11 | | -0.096041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.200167 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.268063 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.866218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.027596 Printed all double excitations greater than 0.198087 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= 0.277806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261311 7.110628 2 0.278331 7.573778 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= 0.278331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261312 7.110660 2 0.278332 7.573801 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.764727951670395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1494 % Double Excitation Contribution (+/-): 0.1765 % / 1.6741 % ||T1||/||T2|| : 7.2826 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 | 16 | | 0.691733 | | 3 2 | 1 1 | 11 | | 0.691733 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.054959 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042340 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042340 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.054959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198141 Printed all double excitations greater than 0.027207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2730 % Double Excitation Contribution (+/-): 0.1953 % / 2.5317 % ||T1||/||T2|| : 5.9724 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 | 16 | | 0.689746 | | 3 2 | 1 1 | 11 | | -0.689746 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.041199 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.066716 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.047227 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.047227 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.066716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033027 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261320 7.110888 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.781739685827731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1533 % Double Excitation Contribution (+/-): 0.1763 % / 1.6704 % ||T1||/||T2|| : 7.2905 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 | 16 | | 0.691744 | | 3 2 | 1 1 | 11 | | 0.691744 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.054883 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.042268 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.042268 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.054883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198145 Printed all double excitations greater than 0.027179 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7008432849 Total MP2 energy: -113.0235258595 Total CC2 energy: -113.0388395419 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3135056 | 8.53092 | 68806.525 | 96.07 | | ^1A1 | 2 | 0.4246329 | 11.55485 | 93196.150 | 92.98 | | ^1A1 | 3 | 0.5964080 | 16.22909 | 130896.428 | 95.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2408404 | 6.55360 | 52858.356 | 98.94 | | ^3A1 | 2 | 0.2731948 | 7.43401 | 59959.338 | 98.77 | | ^3A1 | 3 | 0.5231100 | 14.23455 | 114809.379 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2798678 | 7.61559 | 61423.880 | 95.60 | | ^1B1 | 2 | 0.4857788 | 13.21871 | 106616.121 | 91.32 | | ^1B1 | 3 | 0.6220279 | 16.92624 | 136519.345 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2071135 | 5.63585 | 45456.161 | 99.14 | | ^3B1 | 2 | 0.4071082 | 11.07798 | 89349.918 | 97.79 | | ^3B1 | 3 | 0.5853578 | 15.92840 | 128471.188 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2798678 | 7.61559 | 61423.880 | 95.60 | | ^1B2 | 2 | 0.4857788 | 13.21871 | 106616.121 | 91.32 | | ^1B2 | 3 | 0.6220279 | 16.92624 | 136519.345 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2071135 | 5.63585 | 45456.161 | 99.14 | | ^3B2 | 2 | 0.4071082 | 11.07798 | 89349.918 | 97.79 | | ^3B2 | 3 | 0.5853578 | 15.92840 | 128471.188 | 98.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3012509 | 8.19745 | 66116.932 | 95.34 | | ^1A2 | 2 | 0.3135057 | 8.53093 | 68806.556 | 94.39 | | ^1A2 | 3 | 0.8465706 | 23.03636 | 185800.767 | 91.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2731905 | 7.43389 | 59958.392 | 98.77 | | ^3A2 | 2 | 0.2980231 | 8.10962 | 65408.504 | 98.46 | | ^3A2 | 3 | 0.8455529 | 23.00867 | 185577.413 | 97.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7253339413 2 ^1A1 -112.6142066340 3 ^1A1 -112.4424315278 1 ^3A1 -112.7979991491 2 ^3A1 -112.7656446962 3 ^3A1 -112.5157295154 1 ^1B1 -112.7589717506 2 ^1B1 -112.5530607461 3 ^1B1 -112.4168116298 1 ^3B1 -112.8317260296 2 ^3B1 -112.6317313567 3 ^3B1 -112.4534817348 1 ^1B2 -112.7589717506 2 ^1B2 -112.5530607461 3 ^1B2 -112.4168116298 1 ^3B2 -112.8317260296 2 ^3B2 -112.6317313567 3 ^3B2 -112.4534817348 1 ^1A2 -112.7375886295 2 ^1A2 -112.7253338041 3 ^1A2 -112.1922689514 1 ^3A2 -112.7656490064 2 ^3A2 -112.7408164685 3 ^3A2 -112.1932866254 Total SCF energy: -112.7008432849 Total RSTAR energy: -113.0388395419 Total CCSD energy: -113.0238825296 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2869262 | 7.80766 | 62973.020 | 93.70 | | ^1A1 | 2 | 0.4445842 | 12.09775 | 97574.944 | 92.62 | | ^1A1 | 3 | 0.6011822 | 16.35900 | 131944.242 | 90.86 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2207614 | 6.00722 | 48451.529 | 98.90 | | ^3A1 | 2 | 0.2547536 | 6.93220 | 55911.949 | 98.56 | | ^3A1 | 3 | 0.5218605 | 14.20055 | 114535.149 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2768045 | 7.53223 | 60751.559 | 94.71 | | ^1B1 | 2 | 0.4677882 | 12.72916 | 102667.645 | 75.64 | | ^1B1 | 3 | 0.6042894 | 16.44355 | 132626.182 | 84.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2020797 | 5.49887 | 44351.374 | 98.88 | | ^3B1 | 2 | 0.4039531 | 10.99212 | 88657.452 | 97.06 | | ^3B1 | 3 | 0.5319782 | 14.47586 | 116755.727 | 19.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2768045 | 7.53223 | 60751.559 | 94.71 | | ^1B2 | 2 | 0.4677882 | 12.72916 | 102667.645 | 75.64 | | ^1B2 | 3 | 0.6042894 | 16.44355 | 132626.182 | 84.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2020797 | 5.49887 | 44351.374 | 98.88 | | ^3B2 | 2 | 0.4039531 | 10.99212 | 88657.452 | 97.06 | | ^3B2 | 3 | 0.5319782 | 14.47586 | 116755.727 | 19.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2825950 | 7.68980 | 62022.434 | 93.51 | | ^1A2 | 2 | 0.2869263 | 7.80766 | 62973.042 | 90.74 | | ^1A2 | 3 | 0.6392910 | 17.39599 | 140308.157 | 1.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2547482 | 6.93205 | 55910.777 | 98.56 | | ^3A2 | 2 | 0.2740568 | 7.45746 | 60148.511 | 97.83 | | ^3A2 | 3 | 0.5925571 | 16.12430 | 130051.256 | 1.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7369563353 2 ^1A1 -112.5792983699 3 ^1A1 -112.4227003229 1 ^3A1 -112.8031211181 2 ^3A1 -112.7691289417 3 ^3A1 -112.5020219856 1 ^1B1 -112.7470780582 2 ^1B1 -112.5560943167 3 ^1B1 -112.4195931742 1 ^3B1 -112.8218028007 2 ^3B1 -112.6199294505 3 ^3B1 -112.4919042897 1 ^1B2 -112.7470780582 2 ^1B2 -112.5560943167 3 ^1B2 -112.4195931742 1 ^3B2 -112.8218028007 2 ^3B2 -112.6199294505 3 ^3B2 -112.4919042897 1 ^1A2 -112.7412875266 2 ^1A2 -112.7369562355 3 ^1A2 -112.3845915205 1 ^3A2 -112.7691342811 2 ^3A2 -112.7498257482 3 ^3A2 -112.4313254004 Total SCF energy: -112.7008432849 Total RSTAR energy: -113.0238825296 Total CC3 energy: -113.0430600374 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2906629 | 7.90934 | 63793.126 | 92.37 | | ^1A1 | 2 | 0.4390173 | 11.94627 | 96353.167 | 88.65 | | ^1A1 | 3 | 0.5600191 | 15.23889 | 122909.974 | 1.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2291537 | 6.23559 | 50293.426 | 98.62 | | ^3A1 | 2 | 0.2613209 | 7.11090 | 57353.298 | 98.15 | | ^3A1 | 3 | 0.5112504 | 13.91183 | 112206.491 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2744700 | 7.46871 | 60239.200 | 93.35 | | ^1B1 | 2 | 0.4456775 | 12.12750 | 97814.914 | 59.42 | | ^1B1 | 3 | 0.5665481 | 15.41656 | 124342.927 | 25.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1997184 | 5.43461 | 43833.117 | 98.54 | | ^3B1 | 2 | 0.3983835 | 10.84057 | 87435.062 | 93.56 | | ^3B1 | 3 | 0.4709833 | 12.81611 | 103368.876 | 20.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2744700 | 7.46871 | 60239.200 | 93.35 | | ^1B2 | 2 | 0.4456775 | 12.12750 | 97814.914 | 59.42 | | ^1B2 | 3 | 0.5665481 | 15.41656 | 124342.927 | 25.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1997184 | 5.43461 | 43833.117 | 98.54 | | ^3B2 | 2 | 0.3983835 | 10.84057 | 87435.062 | 93.56 | | ^3B2 | 3 | 0.4709833 | 12.81611 | 103368.876 | 20.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2866444 | 7.79999 | 62911.168 | 91.63 | | ^1A2 | 2 | 0.2906600 | 7.90926 | 63792.493 | 88.70 | | ^1A2 | 3 | 0.5600182 | 15.23887 | 122909.784 | 0.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2613204 | 7.11089 | 57353.187 | 98.15 | | ^3A2 | 2 | 0.2783321 | 7.57380 | 61086.831 | 97.27 | | ^3A2 | 3 | 0.5100130 | 13.87816 | 111934.917 | 1.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7523971669 2 ^1A1 -112.6040427023 3 ^1A1 -112.4830409842 1 ^3A1 -112.8139063273 2 ^3A1 -112.7817391811 3 ^3A1 -112.5318096431 1 ^1B1 -112.7685900423 2 ^1B1 -112.5973824946 3 ^1B1 -112.4765119693 1 ^3B1 -112.8433416571 2 ^3B1 -112.6446765769 3 ^3B1 -112.5720767800 1 ^1B2 -112.7685900423 2 ^1B2 -112.5973824946 3 ^1B2 -112.4765119693 1 ^3B2 -112.8433416571 2 ^3B2 -112.6446765769 3 ^3B2 -112.5720767800 1 ^1A2 -112.7564156639 2 ^1A2 -112.7524000499 3 ^1A2 -112.4830418486 1 ^3A2 -112.7817396858 2 ^3A2 -112.7647279517 3 ^3A2 -112.5330470248 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1691.045 223.587 Date and time (Linux) : Wed Oct 9 14:40:43 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 minutes 11 seconds Total wall time used in DALTON: 3 minutes 44 seconds Date and time (Linux) : Wed Oct 9 14:40:43 2019 Host name : nazare072.cluster