************************************************************************ *************** 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 17:20:26 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/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 ---------------------------- 3 : 0.00000000 0.00000000 -0.33913075 Isotope 1 1 : 0.00000000 0.00000000 2.36086925 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3391307518 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.798967 0.000000 1.000000 0.000000 IC 1.798967 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 280927.40 MHz ( 9.370730 cm-1) @ Nuclear repulsion energy : 1.111111111111 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 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 1.34347699 3.41477769 11.39047229 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.02 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: 4 1 1 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 -2.488072 -0.581097 -0.167384 -0.067446 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:20:26 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ 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 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 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 -7.94289091396 5.25D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.960603 @ MULPOP Li 0.61; H -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97541932760 1.38D-01 -3.25D-02 2 0 0 0 Virial theorem: -V/T = 1.985502 @ MULPOP Li 0.23; H -0.23; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.97824787679 2.28D-02 -2.83D-03 2 0 0 0 Virial theorem: -V/T = 1.991066 @ MULPOP Li 0.07; H -0.07; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.97838459463 2.56D-03 -1.37D-04 2 0 0 0 Virial theorem: -V/T = 1.991586 @ MULPOP Li 0.04; H -0.04; ----------------------------------------------------------------------------- @ 5 -7.97838673427 1.97D-04 -2.14D-06 2 0 0 0 Virial theorem: -V/T = 1.991567 @ MULPOP Li 0.03; H -0.03; ----------------------------------------------------------------------------- @ 6 -7.97838674577 2.07D-05 -1.15D-08 2 0 0 0 Virial theorem: -V/T = 1.991568 @ MULPOP Li 0.04; H -0.04; ----------------------------------------------------------------------------- @ 7 -7.97838674593 2.44D-06 -1.60D-10 2 0 0 0 Virial theorem: -V/T = 1.991567 @ MULPOP Li 0.04; H -0.04; ----------------------------------------------------------------------------- @ 8 -7.97838674593 2.50D-07 -1.46D-12 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -7.978386745928 2.50D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43915721 -0.30931472 0.00450789 0.09890239 0.15143976 0.30332278 0.37084475 0.70665601 0.72863742 0.94690694 2.04157740 2 B1 0.04410546 0.18186464 0.36528374 1.80617656 3 B2 0.04410546 0.18186464 0.36528374 1.80617656 4 A2 0.37084475 E(LUMO) : 0.00450789 au (symmetry 1) - E(HOMO) : -0.30931472 au (symmetry 1) ------------------------------------------ gap : 0.31382261 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.016 0.004 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.978386745928 @ Nuclear repulsion: 1.111111111111 @ Electronic energy: -9.089497857040 @ Final gradient norm: 0.000000250157 Date and time (Linux) : Wed Oct 9 17:20:26 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9963 -0.0256 0.1175 -0.0114 -0.3265 -0.2434 -0.0000 2 Li :s -0.0053 0.3516 0.0616 0.0029 -1.1378 -0.7107 -0.0000 3 Li :s -0.0032 0.0923 -0.8411 0.7546 1.5731 0.4260 0.0000 4 Li :pz -0.0171 0.3214 0.1736 -0.3329 0.8765 -0.6309 -0.0000 5 Li :pz 0.0033 -0.0088 0.4984 1.0833 -0.3550 0.2432 -0.0000 6 Li :dxx 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 -0.5000 7 Li :dyy 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 0.5000 8 Li :dzz -0.0049 0.0323 -0.0313 0.0091 -0.0706 0.3956 -0.0000 9 H :s 0.0094 0.6986 0.1163 -0.1610 0.0310 0.1691 0.0000 10 H :s 0.0129 -0.1682 0.0741 -0.4462 -0.4252 0.2501 0.0000 11 H :pz -0.0012 -0.0164 -0.0038 0.0071 0.0256 0.0025 -0.0000 Orbital 8 9 10 11 1 Li :s -1.6479 0.3931 0.3809 -1.3020 2 Li :s -4.8357 -0.3420 1.6535 -3.3959 3 Li :s -0.1454 -0.5056 -0.1675 0.0898 4 Li :pz -2.1513 2.1266 0.6546 -1.8802 5 Li :pz -0.0018 -0.1267 -0.3227 0.1913 6 Li :dxx 1.0102 0.4010 -0.5151 0.6052 7 Li :dyy 1.0102 0.4010 -0.5151 0.6052 8 Li :dzz 0.0176 1.4632 -0.0144 -0.0701 9 H :s -0.4991 -0.3699 -2.4022 -0.0201 10 H :s 4.0089 -2.8231 1.8171 2.7065 11 H :pz 0.0159 -0.0046 0.0420 -1.2184 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0697 -1.2707 0.1479 -0.2457 2 Li :px 0.9530 0.8578 -0.0496 0.0803 3 Li :dxz -0.0517 0.1138 0.9959 -0.3254 4 H :px 0.0087 -0.0099 -0.0106 1.0728 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0697 -1.2707 0.1479 -0.2457 2 Li :py 0.9530 0.8578 -0.0496 0.0803 3 Li :dyz -0.0517 0.1138 0.9959 -0.3254 4 H :py 0.0087 -0.0099 -0.0106 1.0728 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:20:26 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -8.0030320840210649 Iter. 1: Coupled cluster CC2 energy : -8.0030303880245164 Iter. 2: Coupled cluster CC2 energy : -8.0031402424197484 Iter. 3: Coupled cluster CC2 energy : -8.0031501038244812 Iter. 4: Coupled cluster CC2 energy : -8.0031475430727159 Iter. 5: Coupled cluster CC2 energy : -8.0031478081166405 Iter. 6: Coupled cluster CC2 energy : -8.0031478373309994 Iter. 7: Coupled cluster CC2 energy : -8.0031478309444815 CC2 energy converged to within 0.10D-07 is -8.003147830944 Final 2-norm of the CC vector function: 1.36797191D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9783867459 Total MP2 energy: -8.0030320840 Total CC2 energy: -8.0031478309 +--------------------------------------------+ ! 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: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1448919312 3.9427100101 2 0.2523955360 6.8680319018 3 0.2868095371 7.8044845079 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.858255899696744 @@ 1 2 -7.750752294988170 @@ 1 3 -7.716338293889724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2037 % Double Excitation Contribution : 3.7963 % ||T1||/||T2|| : 5.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.936501 | | 1 1 | 3 2 | 12 | | 0.257467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.092615 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.119419 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078893 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.063391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2643 % Double Excitation Contribution : 2.7357 % ||T1||/||T2|| : 5.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.969669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.050806 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118010 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.034512 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.052322 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.056928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9067 % Double Excitation Contribution : 4.0933 % ||T1||/||T2|| : 4.8405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.271072 | | 1 1 | 3 2 | 12 | | 0.930468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.101711 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.114603 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082610 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.069604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040464 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1255140279 3.4154104366 2 0.2201919195 5.9917269216 3 0.2871156487 7.8128142283 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.877633803055794 @@ 1 2 -7.782955911439803 @@ 1 3 -7.716032182286843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4976 % Double Excitation Contribution (+/-): 0.0017 % / 0.5007 % ||T1||/||T2|| : 14.0727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.895860 | | 1 1 | 2 2 | 11 | | -0.334615 | | 1 1 | 3 2 | 12 | | 0.214091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.040372 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037119 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.032890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4002 % Double Excitation Contribution (+/-): 0.0010 % / 0.5989 % ||T1||/||T2|| : 12.8731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.306379 | | 1 1 | 2 2 | 11 | | 0.905866 | | 1 1 | 3 2 | 12 | | 0.225315 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.055526 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.018347 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.024361 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.018438 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.032328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0425 % Double Excitation Contribution (+/-): 0.0017 % / 0.9558 % ||T1||/||T2|| : 10.1707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.279890 | | 1 1 | 3 2 | 12 | | 0.943058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.036275 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.039276 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.054470 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.041718 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.034298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019570 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1823427109 4.9617975634 2 0.2875750596 7.8253154367 3 0.4535915394 12.3428536532 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.820805120072529 @@ 2 2 -7.715572771318178 @@ 2 3 -7.549556291535796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5035 % Double Excitation Contribution : 4.4965 % ||T1||/||T2|| : 4.6086 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 | 5 | | 0.909811 | | 2 1 | 2 2 | 6 | | -0.352916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.096830 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.121825 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.085926 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067029 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.047483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0464 % Double Excitation Contribution : 3.9536 % ||T1||/||T2|| : 4.9288 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 | 5 | | 0.354658 | | 2 1 | 2 2 | 6 | | 0.912491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.068519 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.083315 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.092630 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.093936 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.069890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8835 % Double Excitation Contribution : 3.1165 % ||T1||/||T2|| : 5.5756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.982407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.047346 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.043080 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.059530 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084236 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.076559 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.076608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035307 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1633281256 4.4443843769 2 0.2757739815 7.5041917658 3 0.4069273796 11.0730572712 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.839819705383535 @@ 2 2 -7.727373849442245 @@ 2 3 -7.596220451369341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4331 % Double Excitation Contribution (+/-): 0.0013 % / 0.5656 % ||T1||/||T2|| : 13.2433 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 | 5 | | 0.857475 | | 2 1 | 2 2 | 6 | | -0.470501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029875 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.044714 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.029708 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.029788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1735 % Double Excitation Contribution (+/-): 0.0012 % / 0.8253 % ||T1||/||T2|| : 10.9542 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 | 5 | | 0.494438 | | 2 1 | 2 2 | 6 | | 0.844022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027428 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039655 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024021 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.020476 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.031660 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.042889 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.029219 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3876 % Double Excitation Contribution (+/-): 0.0012 % / 0.6111 % ||T1||/||T2|| : 12.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.249573 | | 2 1 | 3 2 | 7 | | -0.961190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021099 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019032 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.034490 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.039692 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031014 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015651 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1823427109 4.9617975634 2 0.2875750596 7.8253154367 3 0.4535915394 12.3428536532 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.820805120072526 @@ 3 2 -7.715572771318177 @@ 3 3 -7.549556291535795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5035 % Double Excitation Contribution : 4.4965 % ||T1||/||T2|| : 4.6086 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 | 5 | | 0.909811 | | 3 1 | 2 2 | 6 | | -0.352916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.096830 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.121825 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.085926 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067029 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.047483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0464 % Double Excitation Contribution : 3.9536 % ||T1||/||T2|| : 4.9288 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 | 5 | | 0.354658 | | 3 1 | 2 2 | 6 | | 0.912491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.068519 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.083315 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.092630 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.093936 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.069890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8835 % Double Excitation Contribution : 3.1165 % ||T1||/||T2|| : 5.5756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.982407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.047346 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.043080 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.059530 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084236 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.076559 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.076608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035307 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1633281256 4.4443843769 2 0.2757739815 7.5041917658 3 0.4069273796 11.0730572712 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.839819705383535 @@ 3 2 -7.727373849442245 @@ 3 3 -7.596220451369341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4331 % Double Excitation Contribution (+/-): 0.0013 % / 0.5656 % ||T1||/||T2|| : 13.2433 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 | 5 | | 0.857475 | | 3 1 | 2 2 | 6 | | -0.470501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029875 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.044714 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.029708 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.029788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1735 % Double Excitation Contribution (+/-): 0.0012 % / 0.8253 % ||T1||/||T2|| : 10.9542 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 | 5 | | 0.494438 | | 3 1 | 2 2 | 6 | | 0.844022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027428 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039655 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024021 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.020476 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.031660 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.042889 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.029219 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3876 % Double Excitation Contribution (+/-): 0.0012 % / 0.6111 % ||T1||/||T2|| : 12.7398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.249573 | | 3 1 | 3 2 | 7 | | -0.961190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021099 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019032 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.034490 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.039692 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031014 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015651 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4404997003 11.9866065902 2 0.7075195182 19.2525854450 3 0.8445995362 22.9827224822 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.562648130609032 @@ 4 2 -7.295628312774328 @@ 4 3 -7.158548294775845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3308 % Double Excitation Contribution : 4.6692 % ||T1||/||T2|| : 4.5185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.976374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.051739 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.044079 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.044079 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.053399 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.087896 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.101570 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.100598 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.069537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.195275 Printed all double excitations greater than 0.043217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2309 % Double Excitation Contribution : 99.7691 % ||T1||/||T2|| : 0.0481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.048057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.009611 Printed all double excitations greater than 0.199769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.707106 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707107 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.140 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4389910711 11.9455546993 2 0.7068403547 19.2341044664 3 0.8445995743 22.9827235199 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.564156759887654 @@ 4 2 -7.296307476260115 @@ 4 3 -7.158548256642455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3760 % Double Excitation Contribution (+/-): 0.0010 % / 0.6230 % ||T1||/||T2|| : 12.6194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.996875 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.034931 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.045911 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.037794 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.034624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0031478309444815 Iter. 1: Coupled cluster CCSD energy : -8.0089764496270988 Iter. 2: Coupled cluster CCSD energy : -8.0113520175165025 Iter. 3: Coupled cluster CCSD energy : -8.0114709762519354 Iter. 4: Coupled cluster CCSD energy : -8.0115358385361084 Iter. 5: Coupled cluster CCSD energy : -8.0115289908029155 Iter. 6: Coupled cluster CCSD energy : -8.0115275950619065 Iter. 7: Coupled cluster CCSD energy : -8.0115297440033597 Iter. 8: Coupled cluster CCSD energy : -8.0115302775793840 Iter. 9: Coupled cluster CCSD energy : -8.0115302359918807 Iter. 10: Coupled cluster CCSD energy : -8.0115302201505045 Iter. 11: Coupled cluster CCSD energy : -8.0115302227941019 CCSD energy converged to within 0.10D-07 is -8.011530222794 Final 2-norm of the CC vector function: 3.71189910D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9783867459 Total RSTAR energy: -8.0031478309 Total CCSD energy: -8.0115302228 +--------------------------------------------+ ! 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: 264 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 0.1357868758 3.6949488494 2 0.2432481768 6.6191195979 3 0.2800798241 7.6213597019 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.875743346946329 @@ 1 2 -7.768282045970018 @@ 1 3 -7.731450398735472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1597 % Double Excitation Contribution : 8.8403 % ||T1||/||T2|| : 3.2112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.907848 | | 1 1 | 3 2 | 12 | | 0.256337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115072 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.174966 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.134723 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190955 Printed all double excitations greater than 0.059465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9897 % Double Excitation Contribution : 7.0103 % ||T1||/||T2|| : 3.6421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.943053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.089774 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.167956 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103571 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056518 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192862 Printed all double excitations greater than 0.052954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7561 % Double Excitation Contribution : 8.2439 % ||T1||/||T2|| : 3.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.278773 | | 1 1 | 3 2 | 12 | | 0.904173 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.116519 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.158327 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.132005 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191579 Printed all double excitations greater than 0.057424 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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 0.1225288413 3.3341793764 2 0.2171317635 5.9084558420 3 0.2797005309 7.6110386098 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.889001381533260 @@ 1 2 -7.794398459248292 @@ 1 3 -7.731829691903902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7586 % Double Excitation Contribution (+/-): 0.0023 % / 1.2391 % ||T1||/||T2|| : 8.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.902942 | | 1 1 | 2 2 | 11 | | -0.304041 | | 1 1 | 3 2 | 12 | | 0.226480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059192 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056037 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5660 % Double Excitation Contribution (+/-): 0.0010 % / 1.4331 % ||T1||/||T2|| : 8.2905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.252131 | | 1 1 | 2 2 | 11 | | 0.919239 | | 1 1 | 3 2 | 12 | | 0.222427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077607 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024713 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044852 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025291 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7979 % Double Excitation Contribution (+/-): 0.0021 % / 2.2001 % ||T1||/||T2|| : 6.6641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.288821 | | 1 1 | 3 2 | 12 | | 0.932524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038631 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.058517 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.079943 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.066903 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029679 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1732464294 4.7142751542 2 0.2791702364 7.5966085630 3 0.4438677159 12.0782549569 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.838283793365051 @@ 2 2 -7.732359986381871 @@ 2 3 -7.567662506853412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6173 % Double Excitation Contribution : 9.3827 % ||T1||/||T2|| : 3.1077 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 | 5 | | 0.878553 | | 2 1 | 2 2 | 6 | | -0.361890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118549 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162424 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.127845 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126049 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065743 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190386 Printed all double excitations greater than 0.061262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2991 % Double Excitation Contribution : 8.7009 % ||T1||/||T2|| : 3.2393 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 | 5 | | 0.371716 | | 2 1 | 2 2 | 6 | | 0.878972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076352 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.118857 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143608 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142570 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191101 Printed all double excitations greater than 0.058995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6848 % Double Excitation Contribution : 8.3152 % ||T1||/||T2|| : 3.3206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.954343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.104979 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159292 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139691 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057672 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1579062201 4.2968468247 2 0.2693688146 7.3298983070 3 0.4006349895 10.9018326263 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.853624002678387 @@ 2 2 -7.742161408239477 @@ 2 3 -7.610895233328898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2983 % Double Excitation Contribution (+/-): 0.0017 % / 1.7001 % ||T1||/||T2|| : 7.6002 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 | 5 | | 0.856550 | | 2 1 | 2 2 | 6 | | -0.465024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048742 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.069919 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053180 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056306 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030086 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027719 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9904 % Double Excitation Contribution (+/-): 0.0015 % / 2.0081 % ||T1||/||T2|| : 6.9829 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 | 5 | | 0.483707 | | 2 1 | 2 2 | 6 | | 0.845979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031832 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047328 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034324 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037211 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050433 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069743 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053577 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1804 % Double Excitation Contribution (+/-): 0.0014 % / 1.8182 % ||T1||/||T2|| : 7.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.220853 | | 2 1 | 3 2 | 7 | | -0.962648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030306 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028984 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027717 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059965 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070713 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054664 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026978 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1732464294 4.7142751542 2 0.2791702364 7.5966085630 3 0.4438677159 12.0782549569 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.838283793365051 @@ 3 2 -7.732359986381873 @@ 3 3 -7.567662506853411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6173 % Double Excitation Contribution : 9.3827 % ||T1||/||T2|| : 3.1077 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 | 5 | | 0.878553 | | 3 1 | 2 2 | 6 | | -0.361890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118549 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162424 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.127845 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126049 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065743 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.190386 Printed all double excitations greater than 0.061262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2991 % Double Excitation Contribution : 8.7009 % ||T1||/||T2|| : 3.2393 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 | 5 | | 0.371716 | | 3 1 | 2 2 | 6 | | 0.878972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076352 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.118857 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143608 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142570 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191101 Printed all double excitations greater than 0.058995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6848 % Double Excitation Contribution : 8.3152 % ||T1||/||T2|| : 3.3206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.954343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.104979 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159292 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139691 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057672 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1579062201 4.2968468247 2 0.2693688146 7.3298983070 3 0.4006349895 10.9018326263 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.853624002678385 @@ 3 2 -7.742161408239477 @@ 3 3 -7.610895233328897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2983 % Double Excitation Contribution (+/-): 0.0017 % / 1.7001 % ||T1||/||T2|| : 7.6002 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 | 5 | | 0.856550 | | 3 1 | 2 2 | 6 | | -0.465024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048742 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.069919 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053180 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056306 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030086 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027719 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9904 % Double Excitation Contribution (+/-): 0.0015 % / 2.0081 % ||T1||/||T2|| : 6.9829 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 | 5 | | 0.483707 | | 3 1 | 2 2 | 6 | | 0.845979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031832 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047328 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034324 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037211 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050433 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069743 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053577 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1804 % Double Excitation Contribution (+/-): 0.0014 % / 1.8182 % ||T1||/||T2|| : 7.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.220853 | | 3 1 | 3 2 | 7 | | -0.962648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030306 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028984 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027717 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059965 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070713 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054664 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026978 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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 0.4285179622 11.6605669115 2 0.5961291656 16.2214997646 3 0.6925034558 18.8439776038 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.583012260549998 @@ 4 2 -7.415401057169843 @@ 4 3 -7.319026766944591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4104 % Double Excitation Contribution : 10.5896 % ||T1||/||T2|| : 2.9057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945570 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069775 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116277 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.156984 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134410 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.189114 Printed all double excitations greater than 0.065083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9233 % Double Excitation Contribution : 99.0767 % ||T1||/||T2|| : 0.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.096088 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.564805 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438063 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.255823 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438063 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228269 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.255823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.019218 Printed all double excitations greater than 0.199075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.630477 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.305559 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630477 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.305559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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 0.4292615929 11.6808021299 2 0.5799312934 15.7807332410 3 0.6974590161 18.9788252567 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.582268629932495 @@ 4 2 -7.431598929361513 @@ 4 3 -7.314071206736132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9030 % Double Excitation Contribution (+/-): 0.0012 % / 2.0958 % ||T1||/||T2|| : 6.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989459 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061711 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082676 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069669 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0038 % / 99.9962 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.555717 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.442815 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.272398 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.442820 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267331 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.272391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1806 % Double Excitation Contribution (+/-): 0.0016 % / 99.8178 % ||T1||/||T2|| : 0.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.042498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628809 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.302345 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628818 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.302339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.008500 Printed all double excitations greater than 0.199819 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0115302227941019 Iter. 1: Coupled cluster CC3 energy : -8.0115438064596294 Iter. 2: Coupled cluster CC3 energy : -8.0115461835144295 Iter. 3: Coupled cluster CC3 energy : -8.0115470646794034 Iter. 4: Coupled cluster CC3 energy : -8.0115473767423531 Iter. 5: Coupled cluster CC3 energy : -8.0115474358762686 Iter. 6: Coupled cluster CC3 energy : -8.0115474220775447 Iter. 7: Coupled cluster CC3 energy : -8.0115474237622237 CC3 energy converged to within 0.10D-07 is -8.011547423762 Final 2-norm of the CC vector function: 2.73791252D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9783867459 Total RSTAR energy: -8.0115302228 Total CC3 energy: -8.0115474238 +--------------------------------------------+ ! 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: 264 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= 0.280080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1357140026 3.6929658686 2 0.2432440583 6.6190075272 3 0.2800513884 7.6205859293 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.875833421120441 @@ 1 2 -7.768303365463634 @@ 1 3 -7.731496035325672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1139 % Double Excitation Contribution : 8.8861 % ||T1||/||T2|| : 3.2021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.907525 | | 1 1 | 3 2 | 12 | | 0.256422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175487 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190907 Printed all double excitations greater than 0.059619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9690 % Double Excitation Contribution : 7.0310 % ||T1||/||T2|| : 3.6363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.942931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090004 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.168260 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103749 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056523 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192841 Printed all double excitations greater than 0.053032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7211 % Double Excitation Contribution : 8.2789 % ||T1||/||T2|| : 3.3285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.279001 | | 1 1 | 3 2 | 12 | | 0.904008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.116896 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.158726 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.132311 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.191542 Printed all double excitations greater than 0.057546 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= 0.280051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135714 3.692966 2 0.243244 6.619008 3 0.280051 7.620586 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.731496035034072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1139 % Double Excitation Contribution : 8.8861 % ||T1||/||T2|| : 3.2021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.907525 | | 1 1 | 3 2 | 12 | | 0.256422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175487 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190907 Printed all double excitations greater than 0.059619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9690 % Double Excitation Contribution : 7.0310 % ||T1||/||T2|| : 3.6363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.942931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090004 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.168260 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103749 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056523 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192841 Printed all double excitations greater than 0.053032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7211 % Double Excitation Contribution : 8.2789 % ||T1||/||T2|| : 3.3285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.279001 | | 1 1 | 3 2 | 12 | | 0.904008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.116896 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.158726 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.132311 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.191542 Printed all double excitations greater than 0.057546 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= 0.243244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135715 3.692981 2 0.243244 6.619004 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.768303482829426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1139 % Double Excitation Contribution : 8.8861 % ||T1||/||T2|| : 3.2021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.907526 | | 1 1 | 3 2 | 12 | | 0.256422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175486 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190907 Printed all double excitations greater than 0.059619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9690 % Double Excitation Contribution : 7.0310 % ||T1||/||T2|| : 3.6363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.942931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090004 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.168260 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103749 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056523 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192841 Printed all double excitations greater than 0.053032 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135716 3.693026 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.875831228744953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1139 % Double Excitation Contribution : 8.8861 % ||T1||/||T2|| : 3.2021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.907526 | | 1 1 | 3 2 | 12 | | 0.256422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175486 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190907 Printed all double excitations greater than 0.059619 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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= 0.279701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1225537366 3.3348568137 2 0.2171552561 5.9090951075 3 0.2796738419 7.6103123656 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.888993687134319 @@ 1 2 -7.794392167640369 @@ 1 3 -7.731873581854853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7533 % Double Excitation Contribution (+/-): 0.0024 % / 1.2443 % ||T1||/||T2|| : 8.9001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.902925 | | 1 1 | 2 2 | 11 | | -0.303869 | | 1 1 | 3 2 | 12 | | 0.226690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059357 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056173 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5615 % Double Excitation Contribution (+/-): 0.0010 % / 1.4375 % ||T1||/||T2|| : 8.2774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251970 | | 1 1 | 2 2 | 11 | | 0.919235 | | 1 1 | 3 2 | 12 | | 0.222486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077790 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024764 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044897 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025291 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7872 % Double Excitation Contribution (+/-): 0.0021 % / 2.2106 % ||T1||/||T2|| : 6.6477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.288917 | | 1 1 | 3 2 | 12 | | 0.932412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038724 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.058746 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.080149 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.067076 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029751 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= 0.279674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122554 3.334857 2 0.217155 5.909095 3 0.279674 7.610312 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.731873582120702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7533 % Double Excitation Contribution (+/-): 0.0024 % / 1.2443 % ||T1||/||T2|| : 8.9001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.902925 | | 1 1 | 2 2 | 11 | | -0.303869 | | 1 1 | 3 2 | 12 | | 0.226690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059357 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056173 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5615 % Double Excitation Contribution (+/-): 0.0010 % / 1.4375 % ||T1||/||T2|| : 8.2774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251970 | | 1 1 | 2 2 | 11 | | 0.919235 | | 1 1 | 3 2 | 12 | | 0.222486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077790 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024764 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044897 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025291 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7872 % Double Excitation Contribution (+/-): 0.0021 % / 2.2106 % ||T1||/||T2|| : 6.6477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.288917 | | 1 1 | 3 2 | 12 | | 0.932412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038724 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.058746 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.080149 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.067076 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029751 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= 0.217155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122550 3.334750 2 0.217149 5.908918 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.794398658924424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7528 % Double Excitation Contribution (+/-): 0.0024 % / 1.2448 % ||T1||/||T2|| : 8.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.902933 | | 1 1 | 2 2 | 11 | | -0.303839 | | 1 1 | 3 2 | 12 | | 0.226700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059378 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056181 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5606 % Double Excitation Contribution (+/-): 0.0010 % / 1.4384 % ||T1||/||T2|| : 8.2748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251911 | | 1 1 | 2 2 | 11 | | 0.919245 | | 1 1 | 3 2 | 12 | | 0.222474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077818 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024773 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044918 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025284 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023995 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122549 3.334718 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.888998787020570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7528 % Double Excitation Contribution (+/-): 0.0024 % / 1.2448 % ||T1||/||T2|| : 8.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.902933 | | 1 1 | 2 2 | 11 | | -0.303839 | | 1 1 | 3 2 | 12 | | 0.226700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059378 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056181 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022335 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.443868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732068517 4.7131981900 2 0.2791190890 7.5952167703 3 0.4438552351 12.0779153357 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.838340572039425 @@ 2 2 -7.732428334793500 @@ 2 3 -7.567692188670849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5813 % Double Excitation Contribution : 9.4187 % ||T1||/||T2|| : 3.1012 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 | 5 | | 0.878223 | | 2 1 | 2 2 | 6 | | -0.362188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2693 % Double Excitation Contribution : 8.7307 % ||T1||/||T2|| : 3.2332 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 | 5 | | 0.372061 | | 2 1 | 2 2 | 6 | | 0.878655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6525 % Double Excitation Contribution : 8.3475 % ||T1||/||T2|| : 3.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.954185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191471 Printed all double excitations greater than 0.057784 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= 0.443855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173207 4.713198 2 0.279119 7.595217 3 0.443855 12.077915 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.567692188588147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5813 % Double Excitation Contribution : 9.4187 % ||T1||/||T2|| : 3.1012 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 | 5 | | 0.878223 | | 2 1 | 2 2 | 6 | | -0.362188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2693 % Double Excitation Contribution : 8.7307 % ||T1||/||T2|| : 3.2332 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 | 5 | | 0.372061 | | 2 1 | 2 2 | 6 | | 0.878655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6525 % Double Excitation Contribution : 8.3475 % ||T1||/||T2|| : 3.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.954185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191471 Printed all double excitations greater than 0.057784 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= 0.279119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173209 4.713255 2 0.279121 7.595278 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.732426097349277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5813 % Double Excitation Contribution : 9.4187 % ||T1||/||T2|| : 3.1012 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 | 5 | | 0.878228 | | 2 1 | 2 2 | 6 | | -0.362176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2693 % Double Excitation Contribution : 8.7307 % ||T1||/||T2|| : 3.2332 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 | 5 | | 0.372049 | | 2 1 | 2 2 | 6 | | 0.878661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076579 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143873 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142760 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059096 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173210 4.713289 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.838337248704312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5813 % Double Excitation Contribution : 9.4187 % ||T1||/||T2|| : 3.1012 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 | 5 | | 0.878228 | | 2 1 | 2 2 | 6 | | -0.362176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061380 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.400635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1578901422 4.2964093220 2 0.2693453990 7.3292611383 3 0.4006195342 10.9014120675 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.853657281574415 @@ 2 2 -7.742202024726835 @@ 2 3 -7.610927889548144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2909 % Double Excitation Contribution (+/-): 0.0017 % / 1.7073 % ||T1||/||T2|| : 7.5837 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 | 5 | | 0.856380 | | 2 1 | 2 2 | 6 | | -0.465253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9825 % Double Excitation Contribution (+/-): 0.0015 % / 2.0160 % ||T1||/||T2|| : 6.9689 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 | 5 | | 0.483895 | | 2 1 | 2 2 | 6 | | 0.845844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1711 % Double Excitation Contribution (+/-): 0.0015 % / 1.8274 % ||T1||/||T2|| : 7.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.220679 | | 2 1 | 3 2 | 7 | | -0.962646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027047 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= 0.400620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157890 4.296409 2 0.269345 7.329261 3 0.400620 10.901412 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.610927889685072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2909 % Double Excitation Contribution (+/-): 0.0017 % / 1.7073 % ||T1||/||T2|| : 7.5837 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 | 5 | | 0.856380 | | 2 1 | 2 2 | 6 | | -0.465253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9825 % Double Excitation Contribution (+/-): 0.0015 % / 2.0160 % ||T1||/||T2|| : 6.9689 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 | 5 | | 0.483895 | | 2 1 | 2 2 | 6 | | 0.845844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1711 % Double Excitation Contribution (+/-): 0.0015 % / 1.8274 % ||T1||/||T2|| : 7.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.220679 | | 2 1 | 3 2 | 7 | | -0.962646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027047 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= 0.269345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157889 4.296385 2 0.269345 7.329239 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.742202840666451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2909 % Double Excitation Contribution (+/-): 0.0017 % / 1.7073 % ||T1||/||T2|| : 7.5836 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 | 5 | | 0.856385 | | 2 1 | 2 2 | 6 | | -0.465246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9825 % Double Excitation Contribution (+/-): 0.0015 % / 2.0160 % ||T1||/||T2|| : 6.9689 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 | 5 | | 0.483888 | | 2 1 | 2 2 | 6 | | 0.845848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031972 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047466 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034400 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028408 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157889 4.296365 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.853658896305277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2909 % Double Excitation Contribution (+/-): 0.0017 % / 1.7073 % ||T1||/||T2|| : 7.5836 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 | 5 | | 0.856385 | | 2 1 | 2 2 | 6 | | -0.465246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026146 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.443868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732068517 4.7131981900 2 0.2791190890 7.5952167703 3 0.4438552351 12.0779153357 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.838340572039424 @@ 3 2 -7.732428334793499 @@ 3 3 -7.567692188670850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5813 % Double Excitation Contribution : 9.4187 % ||T1||/||T2|| : 3.1012 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 | 5 | | 0.878223 | | 3 1 | 2 2 | 6 | | -0.362188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2693 % Double Excitation Contribution : 8.7307 % ||T1||/||T2|| : 3.2332 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 | 5 | | 0.372061 | | 3 1 | 2 2 | 6 | | 0.878655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6525 % Double Excitation Contribution : 8.3475 % ||T1||/||T2|| : 3.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.954185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191471 Printed all double excitations greater than 0.057784 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= 0.443855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173207 4.713198 2 0.279119 7.595217 3 0.443855 12.077915 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.567692188588148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5813 % Double Excitation Contribution : 9.4187 % ||T1||/||T2|| : 3.1012 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 | 5 | | 0.878223 | | 3 1 | 2 2 | 6 | | -0.362188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2693 % Double Excitation Contribution : 8.7307 % ||T1||/||T2|| : 3.2332 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 | 5 | | 0.372061 | | 3 1 | 2 2 | 6 | | 0.878655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6525 % Double Excitation Contribution : 8.3475 % ||T1||/||T2|| : 3.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.954185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.191471 Printed all double excitations greater than 0.057784 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= 0.279119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173209 4.713255 2 0.279121 7.595278 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.732426097349278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5813 % Double Excitation Contribution : 9.4187 % ||T1||/||T2|| : 3.1012 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 | 5 | | 0.878228 | | 3 1 | 2 2 | 6 | | -0.362176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2693 % Double Excitation Contribution : 8.7307 % ||T1||/||T2|| : 3.2332 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 | 5 | | 0.372049 | | 3 1 | 2 2 | 6 | | 0.878661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076579 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143873 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142760 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059096 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173210 4.713289 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.838337248704312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5813 % Double Excitation Contribution : 9.4187 % ||T1||/||T2|| : 3.1012 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 | 5 | | 0.878228 | | 3 1 | 2 2 | 6 | | -0.362176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.190348 Printed all double excitations greater than 0.061380 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.400635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1578901422 4.2964093220 2 0.2693453990 7.3292611383 3 0.4006195342 10.9014120675 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.853657281574415 @@ 3 2 -7.742202024726835 @@ 3 3 -7.610927889548144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2909 % Double Excitation Contribution (+/-): 0.0017 % / 1.7073 % ||T1||/||T2|| : 7.5837 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 | 5 | | 0.856380 | | 3 1 | 2 2 | 6 | | -0.465253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9825 % Double Excitation Contribution (+/-): 0.0015 % / 2.0160 % ||T1||/||T2|| : 6.9689 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 | 5 | | 0.483895 | | 3 1 | 2 2 | 6 | | 0.845844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1711 % Double Excitation Contribution (+/-): 0.0015 % / 1.8274 % ||T1||/||T2|| : 7.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.220679 | | 3 1 | 3 2 | 7 | | -0.962646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027047 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= 0.400620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157890 4.296409 2 0.269345 7.329261 3 0.400620 10.901412 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.610927889685073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2909 % Double Excitation Contribution (+/-): 0.0017 % / 1.7073 % ||T1||/||T2|| : 7.5837 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 | 5 | | 0.856380 | | 3 1 | 2 2 | 6 | | -0.465253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9825 % Double Excitation Contribution (+/-): 0.0015 % / 2.0160 % ||T1||/||T2|| : 6.9689 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 | 5 | | 0.483895 | | 3 1 | 2 2 | 6 | | 0.845844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1711 % Double Excitation Contribution (+/-): 0.0015 % / 1.8274 % ||T1||/||T2|| : 7.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.220679 | | 3 1 | 3 2 | 7 | | -0.962646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027047 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= 0.269345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157889 4.296385 2 0.269345 7.329239 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.742202840666451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2909 % Double Excitation Contribution (+/-): 0.0017 % / 1.7073 % ||T1||/||T2|| : 7.5836 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 | 5 | | 0.856385 | | 3 1 | 2 2 | 6 | | -0.465246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9825 % Double Excitation Contribution (+/-): 0.0015 % / 2.0160 % ||T1||/||T2|| : 6.9689 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 | 5 | | 0.483888 | | 3 1 | 2 2 | 6 | | 0.845848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031972 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047466 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034400 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028408 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157889 4.296365 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.853658896305277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2909 % Double Excitation Contribution (+/-): 0.0017 % / 1.7073 % ||T1||/||T2|| : 7.5836 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 | 5 | | 0.856385 | | 3 1 | 2 2 | 6 | | -0.465246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026146 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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= 0.692503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4284790392 11.6595077610 2 0.5948592106 16.1869425318 3 0.6912442939 18.8097140640 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.583068384583795 @@ 4 2 -7.416688213115108 @@ 4 3 -7.320303129870698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3656 % Double Excitation Contribution : 10.6344 % ||T1||/||T2|| : 2.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069990 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116558 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157225 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134561 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.189067 Printed all double excitations greater than 0.065221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9321 % Double Excitation Contribution : 99.0679 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.096542 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.565647 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438255 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254878 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438255 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228051 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.254878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.019309 Printed all double excitations greater than 0.199066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.630983 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.304627 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630983 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.304627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.691244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428479 11.659508 2 0.594860 16.186956 3 0.691245 18.809727 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.320302658720212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3656 % Double Excitation Contribution : 10.6344 % ||T1||/||T2|| : 2.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069990 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116558 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157225 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134561 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.189067 Printed all double excitations greater than 0.065221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9321 % Double Excitation Contribution : 99.0679 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.096542 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.565647 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438255 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254878 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438255 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228051 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.254878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.019309 Printed all double excitations greater than 0.199066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.630983 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.304627 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630983 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.304627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.594860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428480 11.659546 2 0.594895 16.187924 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.416652139197820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3659 % Double Excitation Contribution : 10.6341 % ||T1||/||T2|| : 2.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069982 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116562 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157228 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134563 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.189067 Printed all double excitations greater than 0.065220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9317 % Double Excitation Contribution : 99.0683 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.096525 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.565639 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438252 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254914 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438252 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228028 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.254914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.019305 Printed all double excitations greater than 0.199066 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428483 11.659607 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.583064731295618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3665 % Double Excitation Contribution : 10.6335 % ||T1||/||T2|| : 2.8990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069973 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116556 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157225 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134557 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.189068 Printed all double excitations greater than 0.065218 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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= 0.697459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4292561509 11.6806540462 2 0.5786335780 15.7454206073 3 0.6962065014 18.9447425997 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.582291272879384 @@ 4 2 -7.432913845779916 @@ 4 3 -7.315340922339774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8942 % Double Excitation Contribution (+/-): 0.0012 % / 2.1046 % ||T1||/||T2|| : 6.8182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0037 % / 99.9963 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.556523 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.443115 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.271483 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.443116 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267494 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1804 % Double Excitation Contribution (+/-): 0.0016 % / 99.8180 % ||T1||/||T2|| : 0.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.042475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629318 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.301415 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629318 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.301413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.008495 Printed all double excitations greater than 0.199820 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= 0.696207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429256 11.680654 2 0.578634 15.745434 3 0.696207 18.944755 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.315340456436937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8942 % Double Excitation Contribution (+/-): 0.0012 % / 2.1046 % ||T1||/||T2|| : 6.8182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0037 % / 99.9963 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.556523 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.443115 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.271483 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.443116 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267494 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1804 % Double Excitation Contribution (+/-): 0.0016 % / 99.8180 % ||T1||/||T2|| : 0.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.042475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629318 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.301415 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629318 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.301413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.008495 Printed all double excitations greater than 0.199820 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= 0.578634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429255 11.680620 2 0.578678 15.746637 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.432869158472037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8942 % Double Excitation Contribution (+/-): 0.0012 % / 2.1046 % ||T1||/||T2|| : 6.8182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0037 % / 99.9963 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.556510 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.443111 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.271518 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.443111 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267470 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429253 11.680580 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 -7.582293990419423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8942 % Double Excitation Contribution (+/-): 0.0012 % / 2.1046 % ||T1||/||T2|| : 6.8182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029023 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9783867459 Total MP2 energy: -8.0030320840 Total CC2 energy: -8.0031478309 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1448919 | 3.94271 | 31800.103 | 96.20 | | ^1A1 | 2 | 0.2523955 | 6.86803 | 55394.417 | 97.26 | | ^1A1 | 3 | 0.2868095 | 7.80448 | 62947.417 | 95.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1255140 | 3.41541 | 27547.145 | 99.50 | | ^3A1 | 2 | 0.2201919 | 5.99173 | 48326.540 | 99.40 | | ^3A1 | 3 | 0.2871156 | 7.81281 | 63014.601 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1823427 | 4.96180 | 40019.599 | 95.50 | | ^1B1 | 2 | 0.2875751 | 7.82532 | 63115.430 | 96.05 | | ^1B1 | 3 | 0.4535915 | 12.34285 | 99551.835 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1633281 | 4.44438 | 35846.380 | 99.43 | | ^3B1 | 2 | 0.2757740 | 7.50419 | 60525.392 | 99.17 | | ^3B1 | 3 | 0.4069274 | 11.07306 | 89310.236 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1823427 | 4.96180 | 40019.599 | 95.50 | | ^1B2 | 2 | 0.2875751 | 7.82532 | 63115.430 | 96.05 | | ^1B2 | 3 | 0.4535915 | 12.34285 | 99551.835 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1633281 | 4.44438 | 35846.380 | 99.43 | | ^3B2 | 2 | 0.2757740 | 7.50419 | 60525.392 | 99.17 | | ^3B2 | 3 | 0.4069274 | 11.07306 | 89310.236 | 99.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4404997 | 11.98661 | 96678.508 | 95.33 | | ^1A2 | 2 | 0.7075195 | 19.25259 | 155282.584 | 0.23 | | ^1A2 | 3 | 0.8445995 | 22.98272 | 185368.170 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4389911 | 11.94555 | 96347.403 | 99.38 | | ^3A2 | 2 | 0.7068404 | 19.23410 | 155133.525 | 0.00 | | ^3A2 | 3 | 0.8445996 | 22.98272 | 185368.179 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8582558997 2 ^1A1 -7.7507522950 3 ^1A1 -7.7163382939 1 ^3A1 -7.8776338031 2 ^3A1 -7.7829559114 3 ^3A1 -7.7160321823 1 ^1B1 -7.8208051201 2 ^1B1 -7.7155727713 3 ^1B1 -7.5495562915 1 ^3B1 -7.8398197054 2 ^3B1 -7.7273738494 3 ^3B1 -7.5962204514 1 ^1B2 -7.8208051201 2 ^1B2 -7.7155727713 3 ^1B2 -7.5495562915 1 ^3B2 -7.8398197054 2 ^3B2 -7.7273738494 3 ^3B2 -7.5962204514 1 ^1A2 -7.5626481306 2 ^1A2 -7.2956283128 3 ^1A2 -7.1585482948 1 ^3A2 -7.5641567599 2 ^3A2 -7.2963074763 3 ^3A2 -7.1585482566 Total SCF energy: -7.9783867459 Total RSTAR energy: -8.0031478309 Total CCSD energy: -8.0115302228 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1357869 | 3.69495 | 29801.774 | 91.16 | | ^1A1 | 2 | 0.2432482 | 6.61912 | 53386.803 | 92.99 | | ^1A1 | 3 | 0.2800798 | 7.62136 | 61470.416 | 91.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1225288 | 3.33418 | 26891.972 | 98.76 | | ^3A1 | 2 | 0.2171318 | 5.90846 | 47654.913 | 98.57 | | ^3A1 | 3 | 0.2797005 | 7.61104 | 61387.170 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1732464 | 4.71428 | 38023.196 | 90.62 | | ^1B1 | 2 | 0.2791702 | 7.59661 | 61270.784 | 91.30 | | ^1B1 | 3 | 0.4438677 | 12.07825 | 97417.702 | 91.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1579062 | 4.29685 | 34656.409 | 98.30 | | ^3B1 | 2 | 0.2693688 | 7.32990 | 59119.621 | 97.99 | | ^3B1 | 3 | 0.4006350 | 10.90183 | 87929.216 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1732464 | 4.71428 | 38023.196 | 90.62 | | ^1B2 | 2 | 0.2791702 | 7.59661 | 61270.784 | 91.30 | | ^1B2 | 3 | 0.4438677 | 12.07825 | 97417.702 | 91.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1579062 | 4.29685 | 34656.409 | 98.30 | | ^3B2 | 2 | 0.2693688 | 7.32990 | 59119.621 | 97.99 | | ^3B2 | 3 | 0.4006350 | 10.90183 | 87929.216 | 98.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4285180 | 11.66057 | 94048.821 | 89.41 | | ^1A2 | 2 | 0.5961292 | 16.22150 | 130835.228 | 0.92 | | ^1A2 | 3 | 0.6925035 | 18.84398 | 151986.939 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4292616 | 11.68080 | 94212.029 | 97.90 | | ^3A2 | 2 | 0.5799313 | 15.78073 | 127280.206 | 0.00 | | ^3A2 | 3 | 0.6974590 | 18.97883 | 153074.559 | 0.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8757433469 2 ^1A1 -7.7682820460 3 ^1A1 -7.7314503987 1 ^3A1 -7.8890013815 2 ^3A1 -7.7943984592 3 ^3A1 -7.7318296919 1 ^1B1 -7.8382837934 2 ^1B1 -7.7323599864 3 ^1B1 -7.5676625069 1 ^3B1 -7.8536240027 2 ^3B1 -7.7421614082 3 ^3B1 -7.6108952333 1 ^1B2 -7.8382837934 2 ^1B2 -7.7323599864 3 ^1B2 -7.5676625069 1 ^3B2 -7.8536240027 2 ^3B2 -7.7421614082 3 ^3B2 -7.6108952333 1 ^1A2 -7.5830122605 2 ^1A2 -7.4154010572 3 ^1A2 -7.3190267669 1 ^3A2 -7.5822686299 2 ^3A2 -7.4315989294 3 ^3A2 -7.3140712067 Total SCF energy: -7.9783867459 Total RSTAR energy: -8.0115302228 Total CC3 energy: -8.0115474238 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1357162 | 3.69303 | 29786.262 | 91.11 | | ^1A1 | 2 | 0.2432439 | 6.61900 | 53385.874 | 92.97 | | ^1A1 | 3 | 0.2800514 | 7.62059 | 61464.175 | 91.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1225486 | 3.33472 | 26896.317 | 98.75 | | ^3A1 | 2 | 0.2171488 | 5.90892 | 47658.645 | 98.56 | | ^3A1 | 3 | 0.2796738 | 7.61031 | 61381.313 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1732102 | 4.71329 | 38015.239 | 90.58 | | ^1B1 | 2 | 0.2791213 | 7.59528 | 61260.050 | 91.27 | | ^1B1 | 3 | 0.4438552 | 12.07792 | 97414.963 | 91.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1578885 | 4.29637 | 34652.526 | 98.29 | | ^3B1 | 2 | 0.2693446 | 7.32924 | 59114.303 | 97.98 | | ^3B1 | 3 | 0.4006195 | 10.90141 | 87925.824 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1732102 | 4.71329 | 38015.239 | 90.58 | | ^1B2 | 2 | 0.2791213 | 7.59528 | 61260.050 | 91.27 | | ^1B2 | 3 | 0.4438552 | 12.07792 | 97414.963 | 91.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1578885 | 4.29637 | 34652.526 | 98.29 | | ^3B2 | 2 | 0.2693446 | 7.32924 | 59114.303 | 97.98 | | ^3B2 | 3 | 0.4006195 | 10.90141 | 87925.824 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4284827 | 11.65961 | 94041.080 | 89.37 | | ^1A2 | 2 | 0.5948953 | 16.18792 | 130564.422 | 0.93 | | ^1A2 | 3 | 0.6912448 | 18.80973 | 151710.689 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4292534 | 11.68058 | 94210.238 | 97.89 | | ^3A2 | 2 | 0.5786783 | 15.74664 | 127005.198 | 0.00 | | ^3A2 | 3 | 0.6962070 | 18.94476 | 152799.766 | 0.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8758312287 2 ^1A1 -7.7683034828 3 ^1A1 -7.7314960350 1 ^3A1 -7.8889987870 2 ^3A1 -7.7943986589 3 ^3A1 -7.7318735821 1 ^1B1 -7.8383372487 2 ^1B1 -7.7324260973 3 ^1B1 -7.5676921886 1 ^3B1 -7.8536588963 2 ^3B1 -7.7422028407 3 ^3B1 -7.6109278897 1 ^1B2 -7.8383372487 2 ^1B2 -7.7324260973 3 ^1B2 -7.5676921886 1 ^3B2 -7.8536588963 2 ^3B2 -7.7422028407 3 ^3B2 -7.6109278897 1 ^1A2 -7.5830647313 2 ^1A2 -7.4166521392 3 ^1A2 -7.3203026587 1 ^3A2 -7.5822939904 2 ^3A2 -7.4328691585 3 ^3A2 -7.3153404564 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 174.113 25.866 Date and time (Linux) : Wed Oct 9 17:20:52 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 54 seconds Total wall time used in DALTON: 25.90 seconds Date and time (Linux) : Wed Oct 9 17:20:52 2019 Host name : nazare079.cluster