************************************************************************ *************** 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 14:40:35 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.500 ******************************************************************* *********** 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 1.07162319 Isotope 1 6 : 0.00000000 0.00000000 -1.42837681 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 -1.4283768141 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.999587 0.000000 1.000000 0.000000 IC 11.999587 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 42116.37 MHz ( 1.404851 cm-1) @ Nuclear repulsion energy : 19.200000000000 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 0.00272460 0.00692525 0.02310014 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 -20.683393 -11.342837 -1.494063 -0.803798 -0.487967 -0.192842 Huckel EWMO eigenvalues for symmetry : 2 -0.683880 -0.339220 Huckel EWMO eigenvalues for symmetry : 3 -0.683880 -0.339220 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:40:35 2019 Host name : nazare070.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.478260104 1.76D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.005827 @ MULPOP C 0.48; O -0.48; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.646238859 6.58D-01 -1.68D-01 5 1 1 0 Virial theorem: -V/T = 2.011749 @ MULPOP C 0.03; O -0.03; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.665654039 3.38D-01 -1.94D-02 5 1 1 0 Virial theorem: -V/T = 2.004619 @ MULPOP C 0.34; O -0.34; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.670883812 5.57D-02 -5.23D-03 5 1 1 0 Virial theorem: -V/T = 2.007811 @ MULPOP C 0.28; O -0.28; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.671236487 1.51D-02 -3.53D-04 5 1 1 0 Virial theorem: -V/T = 2.007803 @ MULPOP C 0.27; O -0.27; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.671280693 8.11D-03 -4.42D-05 5 1 1 0 Virial theorem: -V/T = 2.007755 @ MULPOP C 0.28; O -0.28; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.671289047 1.10D-03 -8.35D-06 5 1 1 0 Virial theorem: -V/T = 2.007775 @ MULPOP C 0.28; O -0.28; ----------------------------------------------------------------------------- @ 8 -112.671289234 9.74D-05 -1.88D-07 5 1 1 0 Virial theorem: -V/T = 2.007778 @ MULPOP C 0.28; O -0.28; ----------------------------------------------------------------------------- @ 9 -112.671289236 6.78D-06 -1.42D-09 5 1 1 0 Virial theorem: -V/T = 2.007778 @ MULPOP C 0.28; O -0.28; ----------------------------------------------------------------------------- @ 10 -112.671289236 8.66D-07 -5.91D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.671289235871 8.66D-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 -20.66820185 -11.44179808 -1.39968849 -0.78934042 -0.55934075 0.35277197 0.62281675 0.74358046 1.10127141 1.33539290 1.82009788 1.97653122 2.61323781 2.92980560 3.62349145 5.91015945 2 B1 -0.56101390 0.08199351 0.66401756 1.24344438 1.44335129 3.25237391 3 B2 -0.56101390 0.08199351 0.66401756 1.24344438 1.44335129 3.25237391 4 A2 1.33539290 2.92980560 E(LUMO) : 0.08199351 au (symmetry 2) - E(HOMO) : -0.55934075 au (symmetry 1) ------------------------------------------ gap : 0.64133426 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.671289235871 @ Nuclear repulsion: 19.200000000000 @ Electronic energy: -131.871289235871 @ Final gradient norm: 0.000000865526 Date and time (Linux) : Wed Oct 9 14:40:35 2019 Host name : nazare070.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 1.0000 -0.0058 0.0175 -0.0035 -0.0695 0.5840 2 C :s 0.0004 0.0019 0.3677 0.7970 0.4957 -0.0089 2.4991 3 C :s 0.0010 0.0024 -0.1322 -0.1779 0.2004 1.3156 -3.4540 4 C :pz 0.0002 0.0035 0.2417 0.0909 -0.6928 0.2556 -0.5345 5 C :pz 0.0006 -0.0014 -0.0940 -0.0824 0.1535 1.4355 0.4847 6 C :dxx -0.0000 -0.0011 -0.0086 -0.0021 0.0061 -0.0109 0.1659 7 C :dyy -0.0000 -0.0011 -0.0086 -0.0021 0.0061 -0.0109 0.1659 8 C :dzz -0.0002 -0.0001 0.0244 0.0125 -0.0279 0.0024 0.1838 9 O :s 1.0004 0.0001 -0.0045 -0.0023 -0.0019 0.0597 0.0173 10 O :s 0.0030 0.0010 0.8526 -0.4500 0.0345 -0.2115 0.1301 11 O :s -0.0016 -0.0024 -0.0688 -0.0968 0.0553 -1.4105 0.1088 12 O :pz -0.0019 -0.0004 -0.1576 -0.5677 0.5214 0.2986 0.1099 13 O :pz 0.0018 0.0014 0.0382 0.0426 -0.0058 0.5870 -0.0854 14 O :dxx -0.0006 0.0001 -0.0021 -0.0022 0.0018 0.0229 0.0010 15 O :dyy -0.0006 0.0001 -0.0021 -0.0022 0.0018 0.0229 0.0010 16 O :dzz -0.0005 -0.0001 0.0090 0.0138 -0.0098 0.0054 0.0001 Orbital 8 9 10 11 12 13 14 1 C :s -0.2397 -0.1715 0.0000 0.0150 0.0851 -0.1993 0.0000 2 C :s -1.2093 -0.5791 0.0000 0.1422 -0.2145 -2.6380 0.0000 3 C :s 1.3575 -0.1168 -0.0000 -1.9095 -0.7585 0.0636 -0.0000 4 C :pz -1.4651 -0.5018 0.0000 -0.5890 -0.2059 0.3064 0.0000 5 C :pz 1.6056 -0.0348 -0.0000 -1.0433 -0.4328 -0.0121 -0.0000 6 C :dxx -0.0874 0.0819 -0.4964 0.0856 0.4850 0.6883 0.0707 7 C :dyy -0.0874 0.0819 0.4964 0.0856 0.4850 0.6883 -0.0707 8 C :dzz 0.0907 -0.3095 -0.0000 -0.2821 -0.5035 0.9855 0.0000 9 O :s 0.0530 0.0747 0.0000 -0.8025 0.1013 -0.0867 0.0000 10 O :s 0.3480 0.4974 -0.0000 -3.0904 0.5362 -0.3934 0.0000 11 O :s -0.7317 0.0856 0.0000 5.8052 0.2626 0.1256 -0.0000 12 O :pz -0.5905 0.9732 -0.0000 0.0752 -1.0396 0.4522 0.0000 13 O :pz 0.1386 -1.9119 0.0000 -1.3102 0.6739 -0.0021 -0.0000 14 O :dxx 0.0324 0.0366 -0.0336 -0.1270 0.0275 -0.0077 -0.5003 15 O :dyy 0.0324 0.0366 0.0336 -0.1270 0.0275 -0.0077 0.5003 16 O :dzz -0.0456 0.0333 0.0000 -0.2360 0.0378 -0.0671 0.0000 Orbital 15 1 C :s 0.1914 2 C :s 0.7794 3 C :s 0.0889 4 C :pz 1.1459 5 C :pz -0.0257 6 C :dxx -0.0434 7 C :dyy -0.0434 8 C :dzz 0.4180 9 O :s 0.2945 10 O :s 1.0826 11 O :s -2.3789 12 O :pz 0.1371 13 O :pz 0.9234 14 O :dxx 0.3429 15 O :dyy 0.3429 16 O :dzz -0.6636 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3894 -0.7336 -1.5458 0.0188 -0.1482 0.1866 2 C :px 0.0213 -0.3113 1.7928 -0.3742 0.3543 0.0846 3 C :dxz -0.0540 0.0111 -0.0458 0.0280 1.0265 0.5025 4 O :px -0.8045 0.4839 -0.0223 -1.4198 -0.0157 0.0760 5 O :px -0.0242 0.1823 -0.0914 1.8237 -0.5020 -0.3478 6 O :dxz 0.0252 0.0090 0.0318 0.0219 -0.1344 1.0545 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3894 -0.7336 -1.5458 0.0188 -0.1482 0.1866 2 C :py 0.0213 -0.3113 1.7928 -0.3742 0.3543 0.0846 3 C :dyz -0.0540 0.0111 -0.0458 0.0280 1.0265 0.5025 4 O :py -0.8045 0.4839 -0.0223 -1.4198 -0.0157 0.0760 5 O :py -0.0242 0.1823 -0.0914 1.8237 -0.5020 -0.3478 6 O :dyz 0.0252 0.0090 0.0318 0.0219 -0.1344 1.0545 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9928 -0.1414 2 O :dxy -0.0673 1.0005 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 14:40:35 2019 Host name : nazare070.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6682 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4418 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.9978755112565381 Iter. 1: Coupled cluster CC2 energy : -112.9954414921397898 Iter. 2: Coupled cluster CC2 energy : -113.0103058774375455 Iter. 3: Coupled cluster CC2 energy : -113.0183044630430089 Iter. 4: Coupled cluster CC2 energy : -113.0179276311305898 Iter. 5: Coupled cluster CC2 energy : -113.0178806478293296 Iter. 6: Coupled cluster CC2 energy : -113.0179236532795954 Iter. 7: Coupled cluster CC2 energy : -113.0179161699097818 Iter. 8: Coupled cluster CC2 energy : -113.0179140609482573 Iter. 9: Coupled cluster CC2 energy : -113.0179142362539721 Iter. 10: Coupled cluster CC2 energy : -113.0179145240440590 Iter. 11: Coupled cluster CC2 energy : -113.0179145730971015 Iter. 12: Coupled cluster CC2 energy : -113.0179146187136752 Iter. 13: Coupled cluster CC2 energy : -113.0179146290101642 Iter. 14: Coupled cluster CC2 energy : -113.0179146319734542 CC2 energy converged to within 0.10D-07 is -113.017914631973 Final 2-norm of the CC vector function: 2.67305615D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6712892359 Total MP2 energy: -112.9978755113 Total CC2 energy: -113.0179146320 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2869691266 7.8088271609 2 0.3853287190 10.4853278208 3 0.5857492305 15.9390473620 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.730945505353404 @@ 1 2 -112.632585912937685 @@ 1 3 -112.432165401465397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5860 % Double Excitation Contribution : 4.4140 % ||T1||/||T2|| : 4.6535 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 | 34 | | 0.684869 | | 3 3 | 1 1 | 39 | | -0.684869 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.097055 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.097055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0835 % Double Excitation Contribution : 7.9165 % ||T1||/||T2|| : 3.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.262474 | | 2 2 | 1 1 | 34 | | 0.628423 | | 3 3 | 1 1 | 39 | | 0.628423 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104227 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.172078 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.104227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191920 Printed all double excitations greater than 0.056273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7579 % Double Excitation Contribution : 5.2421 % ||T1||/||T2|| : 4.2516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.933541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.057659 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.092040 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.092040 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.062599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.194687 Printed all double excitations greater than 0.045791 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2160476548 5.8789557437 2 0.2475779273 6.7369381023 3 0.4995936038 13.5946335023 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.801866977128014 @@ 1 2 -112.770336704648429 @@ 1 3 -112.518321028156478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8095 % Double Excitation Contribution (+/-): 0.7186 % / 0.4719 % ||T1||/||T2|| : 9.1103 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 | 34 | | 0.692955 | | 3 3 | 1 1 | 39 | | 0.692955 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6029 % Double Excitation Contribution (+/-): 0.2640 % / 1.1331 % ||T1||/||T2|| : 8.4009 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 | 34 | | 0.694176 | | 3 3 | 1 1 | 39 | | -0.694176 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.076738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7182 % Double Excitation Contribution (+/-): 0.4053 % / 0.8765 % ||T1||/||T2|| : 8.7759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.959620 | | 1 1 | 3 3 | 25 | | -0.242239 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.031787 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.040539 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.031787 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.040539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022643 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2640395737 7.1848822854 2 0.4742816826 12.9058610880 3 0.5882362792 16.0067234006 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.753875058316751 @@ 2 2 -112.543632949407609 @@ 2 3 -112.429678352735024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2066 % Double Excitation Contribution : 4.7934 % ||T1||/||T2|| : 4.4567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.952879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.049687 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096578 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052709 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.116090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195148 Printed all double excitations greater than 0.043788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4511 % Double Excitation Contribution : 9.5489 % ||T1||/||T2|| : 3.0777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.916123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.066981 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.175408 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.139232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.190212 Printed all double excitations greater than 0.061803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1540 % Double Excitation Contribution : 4.8460 % ||T1||/||T2|| : 4.4312 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 | 16 | | 0.950146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.121810 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.100621 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.047406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044027 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1969420959 5.3590670382 2 0.3906868324 10.6311295029 3 0.5485917119 14.9279398469 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.820972536089471 @@ 2 2 -112.627227799549487 @@ 2 3 -112.469322920075442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0386 % Double Excitation Contribution (+/-): 0.2818 % / 0.6796 % ||T1||/||T2|| : 10.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.978237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.029847 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039164 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.029712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6226 % Double Excitation Contribution (+/-): 0.6580 % / 1.7194 % ||T1||/||T2|| : 6.4080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.969055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.036795 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.038002 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.040455 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.046667 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.045558 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.060950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197608 Printed all double excitations greater than 0.030838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6560 % Double Excitation Contribution (+/-): 0.3461 % / 0.9979 % ||T1||/||T2|| : 8.5676 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 | 16 | | 0.957281 | | 1 2 | 3 1 | 18 | | -0.234844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.053049 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.040915 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.047648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023186 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2640395737 7.1848822854 2 0.4742816826 12.9058610880 3 0.5882362792 16.0067234006 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.753875058316751 @@ 3 2 -112.543632949407609 @@ 3 3 -112.429678352735024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2066 % Double Excitation Contribution : 4.7934 % ||T1||/||T2|| : 4.4567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.952879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.049687 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.116090 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052709 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.096578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195148 Printed all double excitations greater than 0.043788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4511 % Double Excitation Contribution : 9.5489 % ||T1||/||T2|| : 3.0777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.916123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.066981 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.139232 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.175408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.190212 Printed all double excitations greater than 0.061803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1540 % Double Excitation Contribution : 4.8460 % ||T1||/||T2|| : 4.4312 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 | 18 | | 0.950146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.100621 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.121810 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.047406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044027 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1969420959 5.3590670382 2 0.3906868324 10.6311295029 3 0.5485917119 14.9279398469 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.820972536089471 @@ 3 2 -112.627227799549487 @@ 3 3 -112.469322920075442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0386 % Double Excitation Contribution (+/-): 0.2818 % / 0.6796 % ||T1||/||T2|| : 10.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.978237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.029712 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.039164 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.029847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6226 % Double Excitation Contribution (+/-): 0.6580 % / 1.7194 % ||T1||/||T2|| : 6.4080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.969055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.040455 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.060950 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.038002 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.046667 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.045558 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.036795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197608 Printed all double excitations greater than 0.030838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6560 % Double Excitation Contribution (+/-): 0.3461 % / 0.9979 % ||T1||/||T2|| : 8.5676 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 | 18 | | 0.957281 | | 1 3 | 3 1 | 20 | | -0.234844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.047648 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.053049 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.040915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023186 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2747599415 7.4765983335 2 0.2869698557 7.8088470012 3 0.8286356188 22.5483221932 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.743154690480097 @@ 4 2 -112.730944776234068 @@ 4 3 -112.189279013176233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6987 % Double Excitation Contribution : 5.3013 % ||T1||/||T2|| : 4.2265 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 | 12 | | 0.681268 | | 3 2 | 1 1 | 7 | | -0.681260 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.086428 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.086429 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.086429 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.086430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.194627 Printed all double excitations greater than 0.046049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6318 % Double Excitation Contribution : 6.3682 % ||T1||/||T2|| : 3.8345 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 | 12 | | 0.677835 | | 3 2 | 1 1 | 7 | | 0.677827 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.099640 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.092470 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.092471 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.099641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193527 Printed all double excitations greater than 0.050471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0943 % Double Excitation Contribution : 9.9057 % ||T1||/||T2|| : 3.0158 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 | 13 | | 0.662727 | | 3 2 | 2 1 | 8 | | 0.662628 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.123852 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.124869 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.123872 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.124891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.189836 Printed all double excitations greater than 0.062947 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2475743088 6.7368396384 2 0.2714864372 7.3875217493 3 0.8285693944 22.5465201351 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.770340323131947 @@ 4 2 -112.746428194816559 @@ 4 3 -112.189345237592477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6028 % Double Excitation Contribution (+/-): 0.2640 % / 1.1332 % ||T1||/||T2|| : 8.4006 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 | 12 | | 0.694189 | | 3 2 | 1 1 | 7 | | 0.694162 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.040182 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.036551 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.036558 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.040182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2613 % Double Excitation Contribution (+/-): 0.2926 % / 1.4462 % ||T1||/||T2|| : 7.5175 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 | 12 | | 0.693971 | | 3 2 | 1 1 | 7 | | -0.693970 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.047497 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.040187 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.040185 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.047500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198254 Printed all double excitations greater than 0.026372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9568 % Double Excitation Contribution (+/-): 0.7199 % / 2.3234 % ||T1||/||T2|| : 5.6445 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 | 13 | | 0.687727 | | 3 2 | 2 1 | 8 | | 0.687708 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.060632 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.042103 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.061163 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.042106 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.060634 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.061165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034890 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0179146319734542 Iter. 1: Coupled cluster CCSD energy : -112.9764163163914219 Iter. 2: Coupled cluster CCSD energy : -112.9907944357536564 Iter. 3: Coupled cluster CCSD energy : -112.9955618019536132 Iter. 4: Coupled cluster CCSD energy : -112.9959925527739983 Iter. 5: Coupled cluster CCSD energy : -112.9959667655444235 Iter. 6: Coupled cluster CCSD energy : -112.9958787650565739 Iter. 7: Coupled cluster CCSD energy : -112.9958488225426407 Iter. 8: Coupled cluster CCSD energy : -112.9958449660443733 Iter. 9: Coupled cluster CCSD energy : -112.9958429606139134 Iter. 10: Coupled cluster CCSD energy : -112.9958433918889682 Iter. 11: Coupled cluster CCSD energy : -112.9958429525382542 Iter. 12: Coupled cluster CCSD energy : -112.9958429046947543 Iter. 13: Coupled cluster CCSD energy : -112.9958429026521287 CCSD energy converged to within 0.10D-07 is -112.995842902652 Final 2-norm of the CC vector function: 2.71611635D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6712892359 Total RSTAR energy: -113.0179146320 Total CCSD energy: -112.9958429027 +--------------------------------------------+ ! 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: 1937 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 0.2561138235 6.9692116533 2 0.4074730737 11.0879063625 3 0.5926367312 16.1264657906 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.739729079130612 @@ 1 2 -112.588369828994743 @@ 1 3 -112.403206171416599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2493 % Double Excitation Contribution : 6.7507 % ||T1||/||T2|| : 3.7166 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 | 34 | | 0.676017 | | 3 3 | 1 1 | 39 | | -0.676017 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.128648 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.128648 | | 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.053384 | | 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | -0.053384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193131 Printed all double excitations greater than 0.051964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1639 % Double Excitation Contribution : 7.8361 % ||T1||/||T2|| : 3.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.319167 | | 1 1 | 3 3 | 25 | | -0.200255 | | 2 2 | 1 1 | 34 | | 0.610306 | | 3 3 | 1 1 | 39 | | 0.610306 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.118291 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.116209 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.118291 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.081858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1888 % Double Excitation Contribution : 11.8112 % ||T1||/||T2|| : 2.7325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.876750 | | 2 2 | 1 1 | 34 | | -0.201962 | | 3 3 | 1 1 | 39 | | -0.201962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.077160 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.082830 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.082830 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.116494 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.116494 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.070746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.187818 Printed all double excitations greater than 0.068735 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.1923394555 5.2338228230 2 0.2253874398 6.1331042217 3 0.4966553825 13.5146804341 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.803503447129899 @@ 1 2 -112.770455462808400 @@ 1 3 -112.499187520117431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8186 % Double Excitation Contribution (+/-): 0.6204 % / 0.5610 % ||T1||/||T2|| : 9.1458 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 | 34 | | 0.692751 | | 3 3 | 1 1 | 39 | | 0.692751 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4363 % Double Excitation Contribution (+/-): 0.1763 % / 1.3874 % ||T1||/||T2|| : 7.9342 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 | 34 | | 0.693437 | | 3 3 | 1 1 | 39 | | -0.693437 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.085804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1625 % Double Excitation Contribution (+/-): 0.2441 % / 1.5934 % ||T1||/||T2|| : 7.3091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.950260 | | 1 1 | 3 3 | 25 | | -0.264650 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.041022 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.041022 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.034525 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027792 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.034525 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027111 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2592422154 7.0543395273 2 0.4506205908 12.2620100305 3 0.5657376357 15.3945041660 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.736600687227948 @@ 2 2 -112.545222311802618 @@ 2 3 -112.430105266992385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6607 % Double Excitation Contribution : 5.3393 % ||T1||/||T2|| : 4.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.053097 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080836 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052219 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.121275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194587 Printed all double excitations greater than 0.046214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.6129 % Double Excitation Contribution : 29.3871 % ||T1||/||T2|| : 1.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.814193 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.399593 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.182308 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.230081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.168063 Printed all double excitations greater than 0.108420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9417 % Double Excitation Contribution : 15.0583 % ||T1||/||T2|| : 2.3750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.892127 | | 1 2 | 3 1 | 18 | | -0.206265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.137626 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.084324 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.088068 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.220435 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.106046 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.142170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.184328 Printed all double excitations greater than 0.077610 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1894736119 5.1558392505 2 0.3849188028 10.4741734325 3 0.4992335591 13.5848361861 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.806369290773929 @@ 2 2 -112.610924099858465 @@ 2 3 -112.496609343590407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8181 % Double Excitation Contribution (+/-): 0.2009 % / 0.9810 % ||T1||/||T2|| : 9.1436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.024608 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.041199 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.022017 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.032185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5475 % Double Excitation Contribution (+/-): 0.4014 % / 3.0511 % ||T1||/||T2|| : 5.2881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.961098 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.048494 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.045396 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.099125 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.084565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3826 % Double Excitation Contribution (+/-): 10.5993 % / 58.0181 % ||T1||/||T2|| : 0.6763 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 | 16 | | 0.481063 | | 1 2 | 3 1 | 18 | | -0.150984 | | 2 1 | 1 2 | 6 | | 0.197347 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.428553 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.293713 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.196991 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.544076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.112040 Printed all double excitations greater than 0.165671 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2592422154 7.0543395273 2 0.4506205908 12.2620100305 3 0.5657376357 15.3945041660 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.736600687227963 @@ 3 2 -112.545222311802618 @@ 3 3 -112.430105266992385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6607 % Double Excitation Contribution : 5.3393 % ||T1||/||T2|| : 4.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.053097 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.121275 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052219 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194587 Printed all double excitations greater than 0.046214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.6129 % Double Excitation Contribution : 29.3871 % ||T1||/||T2|| : 1.5501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.814193 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.182308 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.399593 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.230081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.168063 Printed all double excitations greater than 0.108420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9417 % Double Excitation Contribution : 15.0583 % ||T1||/||T2|| : 2.3750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.892127 | | 1 3 | 3 1 | 20 | | -0.206265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.084324 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.137626 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.088068 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.142170 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.106046 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.220435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.184328 Printed all double excitations greater than 0.077610 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1894736119 5.1558392505 2 0.3849188028 10.4741734325 3 0.4992335591 13.5848361861 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.806369290773929 @@ 3 2 -112.610924099858465 @@ 3 3 -112.496609343590407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8181 % Double Excitation Contribution (+/-): 0.2009 % / 0.9810 % ||T1||/||T2|| : 9.1436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976029 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.041199 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032185 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.024608 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.022017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5475 % Double Excitation Contribution (+/-): 0.4014 % / 3.0511 % ||T1||/||T2|| : 5.2881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.961098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048494 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.099125 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.045396 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.084565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3826 % Double Excitation Contribution (+/-): 10.5993 % / 58.0181 % ||T1||/||T2|| : 0.6763 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 | 18 | | 0.481063 | | 1 3 | 3 1 | 20 | | -0.150984 | | 3 1 | 1 2 | 6 | | 0.197347 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.428553 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.293713 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.544076 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.196991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.112040 Printed all double excitations greater than 0.165671 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.2521144280 6.8603825664 2 0.2561117666 6.9691556817 3 0.6084402962 16.5565026694 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.743728474608304 @@ 4 2 -112.739731136050850 @@ 4 3 -112.387402606428267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8906 % Double Excitation Contribution : 7.1094 % ||T1||/||T2|| : 3.6147 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 | 12 | | 0.674473 | | 3 2 | 1 1 | 7 | | -0.674473 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.107221 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.107221 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.107221 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.107221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192760 Printed all double excitations greater than 0.053327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0008 % Double Excitation Contribution : 9.9992 % ||T1||/||T2|| : 3.0001 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 | 12 | | 0.664138 | | 3 2 | 1 1 | 7 | | 0.664138 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.132223 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.120570 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.120570 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.132223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.189737 Printed all double excitations greater than 0.063243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9154 % Double Excitation Contribution : 99.0846 % ||T1||/||T2|| : 0.0961 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 | 12 | | 0.030990 | | 3 2 | 1 1 | 7 | | 0.030990 | | 4 1 | 1 2 | 3 | | 0.020954 | | 4 1 | 1 3 | 5 | | -0.081977 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.214846 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.939566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.019135 Printed all double excitations greater than 0.199083 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.2253824826 6.1329693288 2 0.2437269054 6.6321464645 3 0.5612164003 15.2714750933 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.770460420032506 @@ 4 2 -112.752115997276007 @@ 4 3 -112.434626502360857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4362 % Double Excitation Contribution (+/-): 0.1765 % / 1.3873 % ||T1||/||T2|| : 7.9338 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 | 12 | | 0.693437 | | 3 2 | 1 1 | 7 | | 0.693437 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048286 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.037519 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.037519 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.048286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6856 % Double Excitation Contribution (+/-): 0.1825 % / 2.1319 % ||T1||/||T2|| : 6.4967 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 | 12 | | 0.691725 | | 3 2 | 1 1 | 7 | | -0.691725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.061381 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044142 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044142 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9568 % Double Excitation Contribution (+/-): 7.2322 % / 91.8110 % ||T1||/||T2|| : 0.0983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.068223 | | 3 2 | 1 1 | 7 | | -0.068223 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.219040 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.252897 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.898437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.019563 Printed all double excitations greater than 0.199041 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9958429026521287 Iter. 1: Coupled cluster CC3 energy : -113.0207047091412704 Iter. 2: Coupled cluster CC3 energy : -113.0171485188844827 Iter. 3: Coupled cluster CC3 energy : -113.0182078472142848 Iter. 4: Coupled cluster CC3 energy : -113.0185384202423791 Iter. 5: Coupled cluster CC3 energy : -113.0185336337257382 Iter. 6: Coupled cluster CC3 energy : -113.0185566966880799 Iter. 7: Coupled cluster CC3 energy : -113.0185566752799815 Iter. 8: Coupled cluster CC3 energy : -113.0185570618014310 Iter. 9: Coupled cluster CC3 energy : -113.0185570271971756 Iter. 10: Coupled cluster CC3 energy : -113.0185569966269981 Iter. 11: Coupled cluster CC3 energy : -113.0185570071199805 Iter. 12: Coupled cluster CC3 energy : -113.0185570102844963 CC3 energy converged to within 0.10D-07 is -113.018557010284 Final 2-norm of the CC vector function: 6.66917067D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6712892359 Total RSTAR energy: -112.9958429027 Total CC3 energy: -113.0185570103 +--------------------------------------------+ ! 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: 1937 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= 0.592637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2606309069 7.0921277458 2 0.4036229885 10.9831402155 3 0.5286070010 14.3841282011 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.757926103340566 @@ 1 2 -112.614934021806391 @@ 1 3 -112.489950009252880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1816 % Double Excitation Contribution : 8.8184 % ||T1||/||T2|| : 3.2156 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 | 34 | | 0.668685 | | 3 3 | 1 1 | 39 | | -0.668685 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.152813 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | -0.059425 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.152813 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | 0.059425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.190978 Printed all double excitations greater than 0.059392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9606 % Double Excitation Contribution : 14.0394 % ||T1||/||T2|| : 2.4744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.322490 | | 1 1 | 3 3 | 25 | | -0.196164 | | 2 2 | 1 1 | 34 | | 0.584288 | | 3 3 | 1 1 | 39 | | 0.584288 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.164241 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.177721 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.164241 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.123891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.185430 Printed all double excitations greater than 0.074938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5582 % Double Excitation Contribution : 98.4418 % ||T1||/||T2|| : 0.1258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 2 | 16 | | 0.030902 | | 1 1 | 5 3 | 27 | | -0.089697 | | 2 2 | 1 1 | 34 | | 0.056730 | | 3 3 | 1 1 | 39 | | -0.056730 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.635246 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.635246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9069 Printed all single excitations greater than 0.024966 Printed all double excitations greater than 0.198436 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= 0.528607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260898 7.099389 2 0.403172 10.970881 3 0.530901 14.446556 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= 0.530901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260889 7.099142 2 0.403187 10.971289 3 0.530819 14.444326 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.487737777420833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3006 % Double Excitation Contribution : 8.6994 % ||T1||/||T2|| : 3.2396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.669132 | | 3 3 | 1 1 | 39 | | -0.669132 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.151358 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.151358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.191103 Printed all double excitations greater than 0.058989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4370 % Double Excitation Contribution : 13.5630 % ||T1||/||T2|| : 2.5245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.320533 | | 1 1 | 3 3 | 25 | | -0.195916 | | 2 2 | 1 1 | 34 | | 0.586954 | | 3 3 | 1 1 | 39 | | 0.586954 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.161207 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.172036 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.161207 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.122832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.185943 Printed all double excitations greater than 0.073656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5540 % Double Excitation Contribution : 98.4460 % ||T1||/||T2|| : 0.1256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 2 | 16 | | 0.030927 | | 1 1 | 5 3 | 27 | | -0.090247 | | 2 2 | 1 1 | 34 | | 0.056107 | | 3 3 | 1 1 | 39 | | -0.056107 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.635558 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.635558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9073 Printed all single excitations greater than 0.024932 Printed all double excitations greater than 0.198440 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= 0.403187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261385 7.112648 2 0.402618 10.955780 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= 0.402618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261386 7.112667 2 0.402616 10.955730 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.615941326534895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5123 % Double Excitation Contribution : 8.4877 % ||T1||/||T2|| : 3.2836 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 | 34 | | 0.669922 | | 3 3 | 1 1 | 39 | | -0.669922 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.148759 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.148759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.191324 Printed all double excitations greater than 0.058267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2201 % Double Excitation Contribution : 12.7799 % ||T1||/||T2|| : 2.6124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.317431 | | 1 1 | 3 3 | 25 | | -0.195516 | | 2 2 | 1 1 | 34 | | 0.591257 | | 3 3 | 1 1 | 39 | | 0.591257 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.156043 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.162646 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.156043 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.120737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.186783 Printed all double excitations greater than 0.071498 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261884 7.126222 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261883 7.126206 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 -112.756673738966583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7079 % Double Excitation Contribution : 8.2921 % ||T1||/||T2|| : 3.3256 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 | 34 | | 0.670651 | | 3 3 | 1 1 | 39 | | -0.670651 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.146345 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.146345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.191528 Printed all double excitations greater than 0.057592 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.496655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2036011950 5.5402703428 2 0.2340423494 6.3686162923 3 0.4860857384 13.2270657873 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.814955815283938 @@ 1 2 -112.784514660835796 @@ 1 3 -112.532471271858270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3561 % Double Excitation Contribution (+/-): 1.0186 % / 0.6253 % ||T1||/||T2|| : 7.7351 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 | 34 | | 0.691385 | | 3 3 | 1 1 | 39 | | 0.691385 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.083164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7917 % Double Excitation Contribution (+/-): 0.1884 % / 2.0199 % ||T1||/||T2|| : 6.6546 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 | 34 | | 0.691348 | | 3 3 | 1 1 | 39 | | -0.691348 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.110968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5269 % Double Excitation Contribution (+/-): 0.2922 % / 2.1809 % ||T1||/||T2|| : 6.2797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.948945 | | 1 1 | 3 3 | 25 | | -0.253078 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.046769 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.046769 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.046623 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.036296 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.046623 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.036296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031452 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= 0.486086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203580 5.539681 2 0.234046 6.368720 3 0.486170 13.229345 Converged root to diff. -0.000084 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.532387503992169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3617 % Double Excitation Contribution (+/-): 1.0134 % / 0.6249 % ||T1||/||T2|| : 7.7485 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 | 34 | | 0.691405 | | 3 3 | 1 1 | 39 | | 0.691405 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.082901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7987 % Double Excitation Contribution (+/-): 0.1881 % / 2.0132 % ||T1||/||T2|| : 6.6654 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 | 34 | | 0.691374 | | 3 3 | 1 1 | 39 | | -0.691374 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.110712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5284 % Double Excitation Contribution (+/-): 0.2919 % / 2.1798 % ||T1||/||T2|| : 6.2816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.948949 | | 1 1 | 3 3 | 25 | | -0.253118 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.046738 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.046738 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.046613 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.036292 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.046613 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.036292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197513 Printed all double excitations greater than 0.031443 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= 0.234046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203112 5.526968 2 0.234144 6.371375 Converged root to diff. -0.000098 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.784413290220897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4653 % Double Excitation Contribution (+/-): 0.9137 % / 0.6210 % ||T1||/||T2|| : 8.0100 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 | 34 | | 0.691773 | | 3 3 | 1 1 | 39 | | 0.691773 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9348 % Double Excitation Contribution (+/-): 0.1870 % / 1.8782 % ||T1||/||T2|| : 6.8864 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 | 34 | | 0.691873 | | 3 3 | 1 1 | 39 | | -0.691873 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.105332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028741 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203069 5.525776 Converged root to diff. 0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.815488459848041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4750 % Double Excitation Contribution (+/-): 0.9045 % / 0.6205 % ||T1||/||T2|| : 8.0358 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 | 34 | | 0.691806 | | 3 3 | 1 1 | 39 | | 0.691806 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.076918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024698 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.565738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2561719617 6.9707936724 2 0.4204724589 11.4416376296 3 0.5342754925 14.5383756997 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.762385048628715 @@ 2 2 -112.598084551357005 @@ 2 3 -112.484281517810246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8305 % Double Excitation Contribution : 7.1695 % ||T1||/||T2|| : 3.5983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.945774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058803 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.106792 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056175 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.151164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192697 Printed all double excitations greater than 0.053552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7789 % Double Excitation Contribution : 49.2211 % ||T1||/||T2|| : 1.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.696877 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.519969 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.255505 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.318716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.142519 Printed all double excitations greater than 0.140315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4897 % Double Excitation Contribution : 73.5103 % ||T1||/||T2|| : 0.6003 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 | 16 | | 0.328684 | | 2 1 | 1 2 | 6 | | -0.370232 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.582918 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.528248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.102936 Printed all double excitations greater than 0.171476 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= 0.534275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256365 6.976033 2 0.421147 11.460004 3 0.535206 14.563703 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= 0.535206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256359 6.975879 2 0.421125 11.459402 3 0.535182 14.563048 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.483374821643153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8749 % Double Excitation Contribution : 7.1251 % ||T1||/||T2|| : 3.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.945927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058727 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.106105 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056144 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.150473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192743 Printed all double excitations greater than 0.053386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.0631 % Double Excitation Contribution : 48.9369 % ||T1||/||T2|| : 1.0215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.698729 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.518436 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.253805 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.318364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.142917 Printed all double excitations greater than 0.139910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7741 % Double Excitation Contribution : 73.2259 % ||T1||/||T2|| : 0.6047 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 | 16 | | 0.336629 | | 2 1 | 1 2 | 6 | | -0.366730 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.581987 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.525629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.103487 Printed all double excitations greater than 0.171144 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= 0.421125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257027 6.994059 2 0.423378 11.520710 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= 0.423378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257012 6.993649 2 0.423333 11.519468 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.595224325649241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0159 % Double Excitation Contribution : 6.9841 % ||T1||/||T2|| : 3.6494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.946397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058481 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.103916 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056047 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.148253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.052855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.0232 % Double Excitation Contribution : 47.9768 % ||T1||/||T2|| : 1.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.704910 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.513209 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.248387 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.316712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.144254 Printed all double excitations greater than 0.138531 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257897 7.017734 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257893 7.017623 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.760664087733019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1891 % Double Excitation Contribution : 6.8109 % ||T1||/||T2|| : 3.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.946975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058145 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.101254 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.055885 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.145492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193069 Printed all double excitations greater than 0.052195 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.499234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1857137200 5.0535273874 2 0.3755606988 10.2195264704 3 0.4383747589 11.9287839926 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.832843290306030 @@ 2 2 -112.642996311438907 @@ 2 3 -112.580182251374538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.2855 % / 1.3642 % ||T1||/||T2|| : 7.7213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032895 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.051999 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.028716 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.028115 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7855 % Double Excitation Contribution (+/-): 1.3146 % / 7.8999 % ||T1||/||T2|| : 3.1389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.923619 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.078865 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.098675 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.166555 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.167870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.190563 Printed all double excitations greater than 0.060711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5595 % Double Excitation Contribution (+/-): 11.5776 % / 60.8629 % ||T1||/||T2|| : 0.6168 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 | 16 | | 0.134775 | | 2 1 | 1 2 | 6 | | 0.475365 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.470100 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.312085 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.555947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.104994 Printed all double excitations greater than 0.170224 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= 0.438375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186173 5.066013 2 0.376180 10.236391 3 0.439966 11.972085 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= 0.439966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186164 5.065771 2 0.376185 10.236525 3 0.439929 11.971074 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.578628109078409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3649 % Double Excitation Contribution (+/-): 0.2827 % / 1.3524 % ||T1||/||T2|| : 7.7563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032573 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.051652 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.028605 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027974 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0876 % Double Excitation Contribution (+/-): 1.2482 % / 7.6642 % ||T1||/||T2|| : 3.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.925875 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.077297 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.095864 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.163687 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.165167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190880 Printed all double excitations greater than 0.059707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0349 % Double Excitation Contribution (+/-): 11.6982 % / 61.2669 % ||T1||/||T2|| : 0.6087 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 | 16 | | 0.137905 | | 2 1 | 1 2 | 6 | | 0.468712 | | 2 1 | 1 3 | 11 | | 0.104741 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.469757 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.313752 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.558857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.103990 Printed all double excitations greater than 0.170839 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= 0.376185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186614 5.078023 2 0.376774 10.252554 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= 0.376774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186611 5.077941 2 0.376777 10.252631 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.641779754338273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3798 % Double Excitation Contribution (+/-): 0.2802 % / 1.3400 % ||T1||/||T2|| : 7.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032256 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.051284 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.028421 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027824 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3726 % Double Excitation Contribution (+/-): 1.1891 % / 7.4383 % ||T1||/||T2|| : 3.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.927986 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.075837 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.093287 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.160975 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.162416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191178 Printed all double excitations greater than 0.058745 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187810 5.110568 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187805 5.110436 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.830751945202621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4191 % Double Excitation Contribution (+/-): 0.2737 % / 1.3072 % ||T1||/||T2|| : 7.8902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973727 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.031445 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.050344 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.027976 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.027418 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025147 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.565738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2561719617 6.9707936724 2 0.4204724589 11.4416376296 3 0.5342754925 14.5383756997 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.762385048628715 @@ 3 2 -112.598084551357005 @@ 3 3 -112.484281517810246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8305 % Double Excitation Contribution : 7.1695 % ||T1||/||T2|| : 3.5983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.945774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058803 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.151164 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056175 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.106792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192697 Printed all double excitations greater than 0.053552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7789 % Double Excitation Contribution : 49.2211 % ||T1||/||T2|| : 1.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.696877 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.255505 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.519969 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.318716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.142519 Printed all double excitations greater than 0.140315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4897 % Double Excitation Contribution : 73.5103 % ||T1||/||T2|| : 0.6003 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 | 18 | | 0.328684 | | 3 1 | 1 2 | 6 | | -0.370232 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.528248 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.582918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.102936 Printed all double excitations greater than 0.171476 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= 0.534275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256365 6.976033 2 0.421147 11.460004 3 0.535206 14.563703 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= 0.535206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256359 6.975879 2 0.421125 11.459402 3 0.535182 14.563048 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.483374821643153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8749 % Double Excitation Contribution : 7.1251 % ||T1||/||T2|| : 3.6104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.945927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058727 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.150473 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056144 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.106105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192743 Printed all double excitations greater than 0.053386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.0631 % Double Excitation Contribution : 48.9369 % ||T1||/||T2|| : 1.0215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.698729 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.253805 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.518436 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.318364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.142917 Printed all double excitations greater than 0.139910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7741 % Double Excitation Contribution : 73.2259 % ||T1||/||T2|| : 0.6047 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 | 18 | | 0.336629 | | 3 1 | 1 2 | 6 | | -0.366730 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.525629 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.581987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.103487 Printed all double excitations greater than 0.171144 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= 0.421125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257027 6.994059 2 0.423378 11.520710 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= 0.423378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257012 6.993649 2 0.423333 11.519468 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.595224325649241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0159 % Double Excitation Contribution : 6.9841 % ||T1||/||T2|| : 3.6494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.946397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058481 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.148253 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056047 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.103916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.052855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.0232 % Double Excitation Contribution : 47.9768 % ||T1||/||T2|| : 1.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.704910 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.248387 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.513209 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.316712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.144254 Printed all double excitations greater than 0.138531 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257897 7.017734 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257893 7.017623 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.760664087733019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1891 % Double Excitation Contribution : 6.8109 % ||T1||/||T2|| : 3.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.946975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.058145 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.145492 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.055885 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.101254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.193069 Printed all double excitations greater than 0.052195 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.499234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1857137200 5.0535273874 2 0.3755606988 10.2195264704 3 0.4383747589 11.9287839926 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.832843290306016 @@ 3 2 -112.642996311438907 @@ 3 3 -112.580182251374552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.2855 % / 1.3642 % ||T1||/||T2|| : 7.7213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973066 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.028716 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.051999 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045917 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032895 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.028115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7855 % Double Excitation Contribution (+/-): 1.3146 % / 7.8999 % ||T1||/||T2|| : 3.1389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.923619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.078865 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.166555 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.098675 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.167870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.190563 Printed all double excitations greater than 0.060711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5595 % Double Excitation Contribution (+/-): 11.5776 % / 60.8629 % ||T1||/||T2|| : 0.6168 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 | 18 | | 0.134775 | | 3 1 | 1 2 | 6 | | 0.475365 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.470100 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.312085 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.555947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.104994 Printed all double excitations greater than 0.170224 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= 0.438375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186173 5.066013 2 0.376180 10.236391 3 0.439966 11.972085 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= 0.439966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186164 5.065771 2 0.376185 10.236525 3 0.439929 11.971074 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.578628109078409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3649 % Double Excitation Contribution (+/-): 0.2827 % / 1.3524 % ||T1||/||T2|| : 7.7563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973211 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.028605 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.051652 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045570 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032573 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0876 % Double Excitation Contribution (+/-): 1.2482 % / 7.6642 % ||T1||/||T2|| : 3.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.925875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.077297 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.163687 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.095864 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.165167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190880 Printed all double excitations greater than 0.059707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0349 % Double Excitation Contribution (+/-): 11.6982 % / 61.2669 % ||T1||/||T2|| : 0.6087 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 | 18 | | 0.137905 | | 3 1 | 1 2 | 6 | | 0.468712 | | 3 1 | 1 3 | 11 | | 0.104741 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.469757 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.313752 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.558857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.103990 Printed all double excitations greater than 0.170839 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= 0.376185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186614 5.078023 2 0.376774 10.252554 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= 0.376774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186611 5.077941 2 0.376777 10.252631 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.641779754338273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3798 % Double Excitation Contribution (+/-): 0.2802 % / 1.3400 % ||T1||/||T2|| : 7.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973358 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.028421 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.051284 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045203 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032256 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3726 % Double Excitation Contribution (+/-): 1.1891 % / 7.4383 % ||T1||/||T2|| : 3.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.927986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.075837 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.160975 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.093287 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.162416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191178 Printed all double excitations greater than 0.058745 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187810 5.110568 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187805 5.110436 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.830751945202621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4191 % Double Excitation Contribution (+/-): 0.2737 % / 1.3072 % ||T1||/||T2|| : 7.8902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973727 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027976 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.050344 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044212 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.031445 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.027418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025147 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.608440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2572270345 6.9995036646 2 0.2605628337 7.0902753776 3 0.5280200761 14.3681571617 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.761329975797850 @@ 4 2 -112.757994176621153 @@ 4 3 -112.490536934169228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7439 % Double Excitation Contribution : 10.2561 % ||T1||/||T2|| : 2.9581 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 | 12 | | 0.663090 | | 3 2 | 1 1 | 7 | | -0.663090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.134927 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.134927 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.134927 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.134927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.189467 Printed all double excitations greater than 0.064050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7324 % Double Excitation Contribution : 13.2676 % ||T1||/||T2|| : 2.5568 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 | 12 | | 0.652164 | | 3 2 | 1 1 | 7 | | 0.652164 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.156095 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.142800 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.142800 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.156095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.186261 Printed all double excitations greater than 0.072849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8431 % Double Excitation Contribution : 99.1569 % ||T1||/||T2|| : 0.0922 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 | 12 | | 0.041834 | | 3 2 | 1 1 | 7 | | 0.041834 | | 4 1 | 1 2 | 3 | | 0.022728 | | 4 1 | 1 3 | 5 | | -0.065847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.202157 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.934153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.018364 Printed all double excitations greater than 0.199155 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= 0.528020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257439 7.005263 2 0.260902 7.099492 3 0.530922 14.447111 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= 0.530922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257426 7.004929 2 0.260886 7.099071 3 0.530821 14.444362 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= 0.530821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257427 7.004940 2 0.260887 7.099085 3 0.530824 14.444458 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.487732916426452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9773 % Double Excitation Contribution : 10.0227 % ||T1||/||T2|| : 2.9962 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 | 12 | | 0.663965 | | 3 2 | 1 1 | 7 | | -0.663965 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.132960 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.132960 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.132960 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.132960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.189713 Printed all double excitations greater than 0.063317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9751 % Double Excitation Contribution : 13.0249 % ||T1||/||T2|| : 2.5841 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 | 12 | | 0.653089 | | 3 2 | 1 1 | 7 | | 0.653089 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.154311 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.141132 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.141132 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.154311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.186521 Printed all double excitations greater than 0.072180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8398 % Double Excitation Contribution : 99.1602 % ||T1||/||T2|| : 0.0920 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 | 12 | | 0.041246 | | 3 2 | 1 1 | 7 | | 0.041246 | | 4 1 | 1 2 | 3 | | 0.022732 | | 4 1 | 1 3 | 5 | | -0.066342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.203688 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.934397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.018328 Printed all double excitations greater than 0.199158 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= 0.260887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258104 7.023365 2 0.261881 7.126147 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= 0.261881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258101 7.023281 2 0.261877 7.126042 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.756679768950221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5929 % Double Excitation Contribution : 9.4071 % ||T1||/||T2|| : 3.1033 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 | 12 | | 0.666261 | | 3 2 | 1 1 | 7 | | -0.666261 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.127687 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.127687 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127687 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.127687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190361 Printed all double excitations greater than 0.061342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6255 % Double Excitation Contribution : 12.3745 % ||T1||/||T2|| : 2.6610 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 | 12 | | 0.655553 | | 3 2 | 1 1 | 7 | | 0.655553 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.149483 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.136600 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.136600 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.149483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.187217 Printed all double excitations greater than 0.070355 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258110 7.023517 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.760447496256106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5966 % Double Excitation Contribution : 9.4034 % ||T1||/||T2|| : 3.1039 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 | 12 | | 0.666274 | | 3 2 | 1 1 | 7 | | -0.666274 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.127655 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.127655 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127655 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.127655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.190365 Printed all double excitations greater than 0.061330 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.561216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2340452696 6.3686957543 2 0.2493500054 6.7851587997 3 0.4774329263 12.9916107913 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.784511740658743 @@ 4 2 -112.769207004882759 @@ 4 3 -112.541124084009894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7458 % Double Excitation Contribution (+/-): 0.1886 % / 2.0656 % ||T1||/||T2|| : 6.5849 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 | 12 | | 0.691179 | | 3 2 | 1 1 | 7 | | 0.691179 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.063289 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.049455 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049455 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.063289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8105 % Double Excitation Contribution (+/-): 0.2054 % / 2.9841 % ||T1||/||T2|| : 5.5093 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 | 12 | | 0.688809 | | 3 2 | 1 1 | 7 | | -0.688809 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.075717 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.054717 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.054717 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.075717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5689 % Double Excitation Contribution (+/-): 7.9259 % / 90.5052 % ||T1||/||T2|| : 0.1262 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 | 12 | | 0.087352 | | 3 2 | 1 1 | 7 | | -0.087352 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.212797 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.267259 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.884486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.025051 Printed all double excitations greater than 0.198425 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= 0.477433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234046 6.368723 2 0.249575 6.791269 3 0.480585 13.077370 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= 0.480585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234059 6.369082 2 0.249585 6.791542 3 0.480470 13.074258 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= 0.480470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234059 6.369069 2 0.249584 6.791533 3 0.480474 13.074372 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.538082675203441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8045 % Double Excitation Contribution (+/-): 0.1880 % / 2.0075 % ||T1||/||T2|| : 6.6744 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 | 12 | | 0.691395 | | 3 2 | 1 1 | 7 | | 0.691395 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.062116 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048374 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048374 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.062116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197792 Printed all double excitations greater than 0.029634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8826 % Double Excitation Contribution (+/-): 0.2042 % / 2.9132 % ||T1||/||T2|| : 5.5747 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 | 12 | | 0.689076 | | 3 2 | 1 1 | 7 | | -0.689076 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.074568 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.053706 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053706 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5330 % Double Excitation Contribution (+/-): 7.9143 % / 90.5527 % ||T1||/||T2|| : 0.1248 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 | 12 | | 0.086352 | | 3 2 | 1 1 | 7 | | -0.086352 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.213944 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.267013 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.885057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.024763 Printed all double excitations greater than 0.198461 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= 0.249584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234134 6.371121 2 0.250159 6.807183 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= 0.250159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234136 6.371168 2 0.250161 6.807220 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 -112.768396273948355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9279 % Double Excitation Contribution (+/-): 0.1870 % / 1.8851 % ||T1||/||T2|| : 6.8745 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 | 12 | | 0.691848 | | 3 2 | 1 1 | 7 | | 0.691848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059569 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.046041 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.046041 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0370 % Double Excitation Contribution (+/-): 0.2022 % / 2.7609 % ||T1||/||T2|| : 5.7227 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 | 12 | | 0.689646 | | 3 2 | 1 1 | 7 | | -0.689646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.072028 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.051490 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051490 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.072028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034427 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234137 6.371203 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.784419585503628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9344 % Double Excitation Contribution (+/-): 0.1870 % / 1.8786 % ||T1||/||T2|| : 6.8856 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 | 12 | | 0.691870 | | 3 2 | 1 1 | 7 | | 0.691870 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059434 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.045910 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.045910 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028744 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6712892359 Total MP2 energy: -112.9978755113 Total CC2 energy: -113.0179146320 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2869691 | 7.80883 | 62982.443 | 95.59 | | ^1A1 | 2 | 0.3853287 | 10.48533 | 84569.878 | 92.08 | | ^1A1 | 3 | 0.5857492 | 15.93905 | 128557.095 | 94.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2160477 | 5.87896 | 47416.979 | 98.81 | | ^3A1 | 2 | 0.2475779 | 6.73694 | 54337.074 | 98.60 | | ^3A1 | 3 | 0.4995936 | 13.59463 | 109648.121 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2640396 | 7.18488 | 57949.988 | 95.21 | | ^1B1 | 2 | 0.4742817 | 12.90586 | 104092.796 | 90.45 | | ^1B1 | 3 | 0.5882363 | 16.00672 | 129102.939 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1969421 | 5.35907 | 43223.793 | 99.04 | | ^3B1 | 2 | 0.3906868 | 10.63113 | 85745.848 | 97.62 | | ^3B1 | 3 | 0.5485917 | 14.92794 | 120401.963 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2640396 | 7.18488 | 57949.988 | 95.21 | | ^1B2 | 2 | 0.4742817 | 12.90586 | 104092.796 | 90.45 | | ^1B2 | 3 | 0.5882363 | 16.00672 | 129102.939 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1969421 | 5.35907 | 43223.793 | 99.04 | | ^3B2 | 2 | 0.3906868 | 10.63113 | 85745.848 | 97.62 | | ^3B2 | 3 | 0.5485917 | 14.92794 | 120401.963 | 98.66 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2747599 | 7.47660 | 60302.836 | 94.70 | | ^1A2 | 2 | 0.2869699 | 7.80885 | 62982.603 | 93.63 | | ^1A2 | 3 | 0.8286356 | 22.54832 | 181864.495 | 90.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2475743 | 6.73684 | 54336.280 | 98.60 | | ^3A2 | 2 | 0.2714864 | 7.38752 | 59584.385 | 98.26 | | ^3A2 | 3 | 0.8285694 | 22.54652 | 181849.961 | 96.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7309455054 2 ^1A1 -112.6325859129 3 ^1A1 -112.4321654015 1 ^3A1 -112.8018669771 2 ^3A1 -112.7703367046 3 ^3A1 -112.5183210282 1 ^1B1 -112.7538750583 2 ^1B1 -112.5436329494 3 ^1B1 -112.4296783527 1 ^3B1 -112.8209725361 2 ^3B1 -112.6272277995 3 ^3B1 -112.4693229201 1 ^1B2 -112.7538750583 2 ^1B2 -112.5436329494 3 ^1B2 -112.4296783527 1 ^3B2 -112.8209725361 2 ^3B2 -112.6272277995 3 ^3B2 -112.4693229201 1 ^1A2 -112.7431546905 2 ^1A2 -112.7309447762 3 ^1A2 -112.1892790132 1 ^3A2 -112.7703403231 2 ^3A2 -112.7464281948 3 ^3A2 -112.1893452376 Total SCF energy: -112.6712892359 Total RSTAR energy: -113.0179146320 Total CCSD energy: -112.9958429027 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2561138 | 6.96921 | 56210.486 | 93.25 | | ^1A1 | 2 | 0.4074731 | 11.08791 | 89430.002 | 92.16 | | ^1A1 | 3 | 0.5926367 | 16.12647 | 130068.727 | 88.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1923395 | 5.23382 | 42213.631 | 98.82 | | ^3A1 | 2 | 0.2253874 | 6.13310 | 49466.825 | 98.44 | | ^3A1 | 3 | 0.4966554 | 13.51468 | 109003.256 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2592422 | 7.05434 | 56897.089 | 94.66 | | ^1B1 | 2 | 0.4506206 | 12.26201 | 98899.787 | 70.61 | | ^1B1 | 3 | 0.5657376 | 15.39450 | 124165.058 | 84.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1894736 | 5.15584 | 41584.651 | 98.82 | | ^3B1 | 2 | 0.3849188 | 10.47417 | 84479.912 | 96.55 | | ^3B1 | 3 | 0.4992336 | 13.58484 | 109569.100 | 31.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2592422 | 7.05434 | 56897.089 | 94.66 | | ^1B2 | 2 | 0.4506206 | 12.26201 | 98899.787 | 70.61 | | ^1B2 | 3 | 0.5657376 | 15.39450 | 124165.058 | 84.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1894736 | 5.15584 | 41584.651 | 98.82 | | ^3B2 | 2 | 0.3849188 | 10.47417 | 84479.912 | 96.55 | | ^3B2 | 3 | 0.4992336 | 13.58484 | 109569.100 | 31.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2521144 | 6.86038 | 55332.721 | 92.89 | | ^1A2 | 2 | 0.2561118 | 6.96916 | 56210.035 | 90.00 | | ^1A2 | 3 | 0.6084403 | 16.55650 | 133537.208 | 0.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2253825 | 6.13297 | 49465.737 | 98.44 | | ^3A2 | 2 | 0.2437269 | 6.63215 | 53491.872 | 97.69 | | ^3A2 | 3 | 0.5612164 | 15.27148 | 123172.761 | 0.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7397290791 2 ^1A1 -112.5883698290 3 ^1A1 -112.4032061714 1 ^3A1 -112.8035034471 2 ^3A1 -112.7704554628 3 ^3A1 -112.4991875201 1 ^1B1 -112.7366006872 2 ^1B1 -112.5452223118 3 ^1B1 -112.4301052670 1 ^3B1 -112.8063692908 2 ^3B1 -112.6109240999 3 ^3B1 -112.4966093436 1 ^1B2 -112.7366006872 2 ^1B2 -112.5452223118 3 ^1B2 -112.4301052670 1 ^3B2 -112.8063692908 2 ^3B2 -112.6109240999 3 ^3B2 -112.4966093436 1 ^1A2 -112.7437284746 2 ^1A2 -112.7397311361 3 ^1A2 -112.3874026064 1 ^3A2 -112.7704604200 2 ^3A2 -112.7521159973 3 ^3A2 -112.4346265024 Total SCF energy: -112.6712892359 Total RSTAR energy: -112.9958429027 Total CC3 energy: -113.0185570103 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2618833 | 7.12621 | 57476.734 | 91.71 | | ^1A1 | 2 | 0.4026157 | 10.95573 | 88363.928 | 87.22 | | ^1A1 | 3 | 0.5308192 | 14.44433 | 116501.354 | 1.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2030686 | 5.52578 | 44568.395 | 98.48 | | ^3A1 | 2 | 0.2341437 | 6.37137 | 51388.606 | 97.93 | | ^3A1 | 3 | 0.4861695 | 13.22935 | 106701.872 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2578929 | 7.01762 | 56600.954 | 93.19 | | ^1B1 | 2 | 0.4233327 | 11.51947 | 92910.784 | 52.02 | | ^1B1 | 3 | 0.5351822 | 14.56305 | 117458.912 | 26.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1878051 | 5.11044 | 41218.447 | 98.42 | | ^3B1 | 2 | 0.3767773 | 10.25263 | 82693.049 | 91.37 | | ^3B1 | 3 | 0.4399289 | 11.97107 | 96553.233 | 27.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2578929 | 7.01762 | 56600.954 | 93.19 | | ^1B2 | 2 | 0.4233327 | 11.51947 | 92910.784 | 52.02 | | ^1B2 | 3 | 0.5351822 | 14.56305 | 117458.912 | 26.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1878051 | 5.11044 | 41218.447 | 98.42 | | ^3B2 | 2 | 0.3767773 | 10.25263 | 82693.049 | 91.37 | | ^3B2 | 3 | 0.4399289 | 11.97107 | 96553.233 | 27.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2581095 | 7.02352 | 56648.490 | 90.60 | | ^1A2 | 2 | 0.2618772 | 7.12604 | 57475.410 | 87.63 | | ^1A2 | 3 | 0.5308241 | 14.44446 | 116502.421 | 0.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2341374 | 6.37120 | 51387.225 | 97.93 | | ^3A2 | 2 | 0.2501607 | 6.80722 | 54903.935 | 97.04 | | ^3A2 | 3 | 0.4804743 | 13.07437 | 105451.927 | 1.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7566737390 2 ^1A1 -112.6159413265 3 ^1A1 -112.4877377774 1 ^3A1 -112.8154884598 2 ^3A1 -112.7844132902 3 ^3A1 -112.5323875040 1 ^1B1 -112.7606640877 2 ^1B1 -112.5952243256 3 ^1B1 -112.4833748216 1 ^3B1 -112.8307519452 2 ^3B1 -112.6417797543 3 ^3B1 -112.5786281091 1 ^1B2 -112.7606640877 2 ^1B2 -112.5952243256 3 ^1B2 -112.4833748216 1 ^3B2 -112.8307519452 2 ^3B2 -112.6417797543 3 ^3B2 -112.5786281091 1 ^1A2 -112.7604474963 2 ^1A2 -112.7566797690 3 ^1A2 -112.4877329164 1 ^3A2 -112.7844195855 2 ^3A2 -112.7683962739 3 ^3A2 -112.5380826752 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1031.733 154.971 Date and time (Linux) : Wed Oct 9 14:43:10 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 12 seconds Total wall time used in DALTON: 2 minutes 35 seconds Date and time (Linux) : Wed Oct 9 14:43:10 2019 Host name : nazare070.cluster