************************************************************************ *************** 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 17:19:56 2019 Host name : nazare078.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 2.100 ******************************************************************* *********** 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 -0.26376836 Isotope 1 1 : 0.00000000 0.00000000 1.83623164 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 -0.2637683625 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.088264 0.000000 1.000000 0.000000 IC 1.088264 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 464390.20 MHz ( 15.490390 cm-1) @ Nuclear repulsion energy : 1.428571428571 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 1.04492655 2.65593820 8.85925623 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: 0.01 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 -2.507868 -0.567585 -0.162624 -0.065923 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 17:19:56 2019 Host name : nazare078.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 -7.89933230860 4.71D-01 -7.90D+00 2 0 0 0 Virial theorem: -V/T = 1.932047 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.92270747934 1.28D-01 -2.34D-02 2 0 0 0 Virial theorem: -V/T = 1.954851 @ MULPOP Li 0.03; H -0.03; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.92523189113 2.72D-02 -2.52D-03 2 0 0 0 Virial theorem: -V/T = 1.960149 @ MULPOP Li -0.14; H 0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.92552138844 6.52D-03 -2.89D-04 2 0 0 0 Virial theorem: -V/T = 1.960812 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 5 -7.92554630389 1.48D-03 -2.49D-05 2 0 0 0 Virial theorem: -V/T = 1.960931 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 6 -7.92554769000 1.46D-04 -1.39D-06 2 0 0 0 Virial theorem: -V/T = 1.960971 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 7 -7.92554769938 1.80D-05 -9.38D-09 2 0 0 0 Virial theorem: -V/T = 1.960978 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 8 -7.92554769948 2.03D-06 -9.75D-11 2 0 0 0 Virial theorem: -V/T = 1.960978 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 9 -7.92554769948 3.26D-07 -1.35D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.925547699482 3.26D-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 -2.43216581 -0.32125287 0.00766529 0.09519612 0.14948249 0.32898200 0.37597935 0.68745953 0.93288040 1.27117201 2.22286479 2 B1 0.04590400 0.18487028 0.36958934 1.81234581 3 B2 0.04590400 0.18487028 0.36958934 1.81234581 4 A2 0.37597935 E(LUMO) : 0.00766529 au (symmetry 1) - E(HOMO) : -0.32125287 au (symmetry 1) ------------------------------------------ gap : 0.32891816 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.925547699482 @ Nuclear repulsion: 1.428571428571 @ Electronic energy: -9.354119128053 @ Final gradient norm: 0.000000326205 Date and time (Linux) : Wed Oct 9 17:19:56 2019 Host name : nazare078.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 0.9893 -0.0312 -0.0611 0.0313 0.1357 -0.1007 0.0000 2 Li :s -0.0171 0.4697 0.0336 0.0839 0.6890 -0.2828 -0.0000 3 Li :s -0.0006 0.0413 0.8781 -0.7793 -1.4632 0.3508 -0.0000 4 Li :pz -0.0186 0.4152 -0.1122 0.4145 -1.0218 -0.3234 -0.0000 5 Li :pz 0.0042 -0.0440 -0.5139 -1.0582 0.4150 0.1976 0.0000 6 Li :dxx 0.0014 -0.0256 -0.0345 0.0114 0.1526 -0.3244 -0.5000 7 Li :dyy 0.0014 -0.0256 -0.0345 0.0114 0.1526 -0.3244 0.5000 8 Li :dzz -0.0032 0.0369 0.0230 0.0310 0.1123 0.4657 0.0000 9 H :s 0.0234 0.7797 -0.1362 0.1630 0.0372 0.1739 -0.0000 10 H :s 0.0091 -0.3596 -0.1401 0.2368 0.5492 -0.1088 -0.0000 11 H :pz -0.0013 -0.0274 0.0140 -0.0103 -0.0526 -0.0130 0.0000 Orbital 8 9 10 11 1 Li :s 0.5001 0.1315 2.8224 3.3541 2 Li :s 2.5910 1.2693 7.0045 7.7730 3 Li :s 0.5504 0.0878 -0.7588 -0.6311 4 Li :pz -0.5330 -0.0966 3.6240 3.4882 5 Li :pz 0.2029 -0.2856 -0.4127 -0.4334 6 Li :dxx -0.7784 -0.5906 -1.0038 -1.1320 7 Li :dyy -0.7784 -0.5906 -1.0038 -1.1320 8 Li :dzz -1.0676 -0.5037 0.3680 -0.1253 9 H :s 0.8809 -2.2916 -0.7481 -0.1645 10 H :s -0.4499 3.0434 -5.1830 -5.5730 11 H :pz 0.0087 0.1615 -0.3985 1.1335 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0541 -1.2739 0.1344 -0.3524 2 Li :px 0.9631 0.8481 -0.0398 0.1383 3 Li :dxz -0.0515 0.0993 1.0004 -0.3458 4 H :px 0.0116 -0.0048 -0.0195 1.1006 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0541 -1.2739 0.1344 -0.3524 2 Li :py 0.9631 0.8481 -0.0398 0.1383 3 Li :dyz -0.0515 0.0993 1.0004 -0.3458 4 H :py 0.0116 -0.0048 -0.0195 1.1006 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:19:56 2019 Host name : nazare078.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 : -7.9535607234386694 Iter. 1: Coupled cluster CC2 energy : -7.9535594227188700 Iter. 2: Coupled cluster CC2 energy : -7.9536518678381620 Iter. 3: Coupled cluster CC2 energy : -7.9536578510637597 Iter. 4: Coupled cluster CC2 energy : -7.9536551014262846 Iter. 5: Coupled cluster CC2 energy : -7.9536554941595403 Iter. 6: Coupled cluster CC2 energy : -7.9536555275402243 Iter. 7: Coupled cluster CC2 energy : -7.9536555103125286 Iter. 8: Coupled cluster CC2 energy : -7.9536555099000505 CC2 energy converged to within 0.10D-07 is -7.953655509900 Final 2-norm of the CC vector function: 2.99607098D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9255476995 Total MP2 energy: -7.9535607234 Total CC2 energy: -7.9536555099 +--------------------------------------------+ ! 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 0.1505961903 4.0979307942 2 0.2563284019 6.9750506278 3 0.2882499603 7.8436804176 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.803059319622260 @@ 1 2 -7.697327108009430 @@ 1 3 -7.665405549622940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5521 % Double Excitation Contribution : 3.4479 % ||T1||/||T2|| : 5.2918 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 | | 0.922411 | | 1 1 | 3 2 | 12 | | 0.302518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.080824 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.108895 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.077325 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.046227 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.056281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0779 % Double Excitation Contribution : 2.9221 % ||T1||/||T2|| : 5.7638 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 | | 0.967783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049825 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.116124 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.054178 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.055424 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.056332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.034188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1684 % Double Excitation Contribution : 3.8316 % ||T1||/||T2|| : 5.0099 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 | | -0.316213 | | 1 1 | 3 2 | 12 | | 0.917165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.043661 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.088116 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.103674 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.079147 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.045542 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.062756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039149 -------------------------- 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 0.1316602214 3.5826568701 2 0.2261740836 6.1545098871 3 0.2881037776 7.8397025857 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.821995288485482 @@ 1 2 -7.727481426303042 @@ 1 3 -7.665551732259175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5067 % Double Excitation Contribution (+/-): 0.0030 % / 0.4903 % ||T1||/||T2|| : 14.2030 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 | | 0.881338 | | 1 1 | 2 2 | 11 | | -0.343758 | | 1 1 | 3 2 | 12 | | 0.265326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.036377 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.035481 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.022794 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3680 % Double Excitation Contribution (+/-): 0.0018 % / 0.6302 % ||T1||/||T2|| : 12.5387 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 | | 0.302562 | | 1 1 | 2 2 | 11 | | 0.905924 | | 1 1 | 3 2 | 12 | | 0.229666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052778 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.016941 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.026206 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.030212 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.031190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0890 % Double Excitation Contribution (+/-): 0.0029 % / 0.9081 % ||T1||/||T2|| : 10.4294 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 | | -0.332267 | | 1 1 | 3 2 | 12 | | 0.926311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036628 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.034965 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.049567 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.039142 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.025449 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.029909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019089 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1900585619 5.1717565504 2 0.2945978506 8.0164153003 3 0.4612386278 12.5509415132 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.763596947994998 @@ 2 2 -7.659057659294123 @@ 2 3 -7.492416882113193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7539 % Double Excitation Contribution : 4.2461 % ||T1||/||T2|| : 4.7488 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 | | 0.898421 | | 2 1 | 2 2 | 6 | | -0.385107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.088591 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.113918 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.082491 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.055719 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.061255 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3263 % Double Excitation Contribution : 3.6737 % ||T1||/||T2|| : 5.1206 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 | | 0.383842 | | 2 1 | 2 2 | 6 | | 0.902829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.040001 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070335 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.072348 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.082569 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.086185 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.062547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0530 % Double Excitation Contribution : 2.9470 % ||T1||/||T2|| : 5.7387 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 | | 0.984025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.037498 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.037221 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.053516 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084233 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.068334 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.062162 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.068884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.197031 Printed all double excitations greater than 0.034334 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1667553701 4.5376444441 2 0.2791090667 7.5949440504 3 0.4163287247 11.3288808842 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.786900139829230 @@ 2 2 -7.674546443202281 @@ 2 3 -7.537326785247286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4812 % Double Excitation Contribution (+/-): 0.0020 % / 0.5168 % ||T1||/||T2|| : 13.8469 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 | | 0.820490 | | 2 1 | 2 2 | 6 | | -0.532127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026067 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040198 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027525 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.022638 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.026055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1726 % Double Excitation Contribution (+/-): 0.0019 % / 0.8254 % ||T1||/||T2|| : 10.9482 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 | | 0.554229 | | 2 1 | 2 2 | 6 | | 0.807661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028334 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041393 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026582 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.021969 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022044 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027623 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.038542 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025904 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.018926 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.022462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4195 % Double Excitation Contribution (+/-): 0.0024 % / 0.5781 % ||T1||/||T2|| : 13.0874 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 | | 0.249004 | | 2 1 | 3 2 | 7 | | 0.962279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019038 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017878 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031912 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038030 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030571 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.018429 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015238 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1900585619 5.1717565504 2 0.2945978506 8.0164153003 3 0.4612386278 12.5509415132 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.763596947994999 @@ 3 2 -7.659057659294125 @@ 3 3 -7.492416882113193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7539 % Double Excitation Contribution : 4.2461 % ||T1||/||T2|| : 4.7488 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 | | 0.898421 | | 3 1 | 2 2 | 6 | | -0.385107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.088591 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.113918 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.082491 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.055719 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.061255 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3263 % Double Excitation Contribution : 3.6737 % ||T1||/||T2|| : 5.1206 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 | | 0.383842 | | 3 1 | 2 2 | 6 | | 0.902829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.040001 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070335 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.072348 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.082569 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.086185 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.062547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0530 % Double Excitation Contribution : 2.9470 % ||T1||/||T2|| : 5.7387 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 | | 0.984025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.037498 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.037221 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.053516 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084233 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.068334 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.062162 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.068884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.197031 Printed all double excitations greater than 0.034334 ******************************************************************************* -------------------------- 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. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1667553701 4.5376444441 2 0.2791090667 7.5949440504 3 0.4163287247 11.3288808842 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.786900139829231 @@ 3 2 -7.674546443202281 @@ 3 3 -7.537326785247286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4812 % Double Excitation Contribution (+/-): 0.0020 % / 0.5168 % ||T1||/||T2|| : 13.8469 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 | | 0.820490 | | 3 1 | 2 2 | 6 | | -0.532127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026067 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040198 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027525 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.022638 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.026055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1726 % Double Excitation Contribution (+/-): 0.0019 % / 0.8254 % ||T1||/||T2|| : 10.9482 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 | | 0.554229 | | 3 1 | 2 2 | 6 | | 0.807661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028334 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041393 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026582 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.021969 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022044 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027623 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.038542 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025904 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.018926 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.022462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4195 % Double Excitation Contribution (+/-): 0.0024 % / 0.5781 % ||T1||/||T2|| : 13.0874 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 | | 0.249004 | | 3 1 | 3 2 | 7 | | 0.962279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019038 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017878 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031912 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038030 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030571 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.018429 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015238 ******************************************************************************* -------------------------- 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. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4468693195 12.1599327455 2 0.7348904144 19.9973854186 3 0.8732800254 23.7631582953 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.506786190364782 @@ 4 2 -7.218765095493339 @@ 4 3 -7.080375484453009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6160 % Double Excitation Contribution : 4.3840 % ||T1||/||T2|| : 4.6701 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 | | 0.977832 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045859 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043286 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043286 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.056554 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.079227 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.095023 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.094377 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.051025 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.062665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.195567 Printed all double excitations greater than 0.041876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1826 % Double Excitation Contribution : 99.8174 % ||T1||/||T2|| : 0.0428 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 | | 0.042733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008547 Printed all double excitations greater than 0.199817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7632 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 | -0.707104 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707110 | +=============================================================================+ 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.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4442048027 12.0874275542 2 0.7343137363 19.9816932080 3 0.8732812460 23.7631915088 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.509450707200134 @@ 4 2 -7.219341773641136 @@ 4 3 -7.080374263879403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4209 % Double Excitation Contribution (+/-): 0.0020 % / 0.5770 % ||T1||/||T2|| : 13.1033 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 | | 0.997099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.030994 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.042689 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.035020 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.022983 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.030820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9817 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 : 23.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0012 % Double Excitation Contribution (+/-): 0.0000 % / 99.9988 % ||T1||/||T2|| : 0.0034 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 | | -0.003425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999994 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000685 Printed all double excitations greater than 0.199999 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 : -7.9536555099000505 Iter. 1: Coupled cluster CCSD energy : -7.9601880291802534 Iter. 2: Coupled cluster CCSD energy : -7.9628559375987411 Iter. 3: Coupled cluster CCSD energy : -7.9629478218536809 Iter. 4: Coupled cluster CCSD energy : -7.9629925852668126 Iter. 5: Coupled cluster CCSD energy : -7.9629899048749495 Iter. 6: Coupled cluster CCSD energy : -7.9629892519447756 Iter. 7: Coupled cluster CCSD energy : -7.9629910820046614 Iter. 8: Coupled cluster CCSD energy : -7.9629914214660031 Iter. 9: Coupled cluster CCSD energy : -7.9629913497372833 Iter. 10: Coupled cluster CCSD energy : -7.9629913103905352 Iter. 11: Coupled cluster CCSD energy : -7.9629913080485890 CCSD energy converged to within 0.10D-07 is -7.962991308049 Final 2-norm of the CC vector function: 3.19582501D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9255476995 Total RSTAR energy: -7.9536555099 Total CCSD energy: -7.9629913080 +--------------------------------------------+ ! 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 0.1421165682 3.8671885403 2 0.2469811315 6.7206984617 3 0.2821010708 7.6763606226 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.820874739832409 @@ 1 2 -7.716010176553182 @@ 1 3 -7.680890237286225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7479 % Double Excitation Contribution : 8.2521 % ||T1||/||T2|| : 3.3344 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 | | 0.896058 | | 1 1 | 3 2 | 12 | | 0.298103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103497 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162582 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.122348 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.077631 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.111535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.191570 Printed all double excitations greater than 0.057453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7767 % Double Excitation Contribution : 7.2233 % ||T1||/||T2|| : 3.5839 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 | | 0.940591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085289 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161498 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.097804 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.100016 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.192641 Printed all double excitations greater than 0.053752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2233 % Double Excitation Contribution : 7.7767 % ||T1||/||T2|| : 3.4437 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 | | -0.320041 | | 1 1 | 3 2 | 12 | | 0.891902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101182 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.146429 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.118878 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.080744 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.113507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.192066 Printed all double excitations greater than 0.055774 -------------------------- 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 0.1292717597 3.5176635205 2 0.2225687052 6.0564025502 3 0.2814567424 7.6588275564 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.833719548354807 @@ 1 2 -7.740422602853968 @@ 1 3 -7.681534565632560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8001 % Double Excitation Contribution (+/-): 0.0035 % / 1.1963 % ||T1||/||T2|| : 9.0743 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 | | 0.888651 | | 1 1 | 2 2 | 11 | | -0.313328 | | 1 1 | 3 2 | 12 | | 0.274161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054423 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050710 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.039708 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.052076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4976 % Double Excitation Contribution (+/-): 0.0017 % / 1.5008 % ||T1||/||T2|| : 8.0969 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 | | 0.251799 | | 1 1 | 2 2 | 11 | | 0.918548 | | 1 1 | 3 2 | 12 | | 0.225699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073410 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044551 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.043704 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9204 % Double Excitation Contribution (+/-): 0.0031 % / 2.0765 % ||T1||/||T2|| : 6.8620 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 | | -0.335892 | | 1 1 | 3 2 | 12 | | 0.917234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039944 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054296 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073209 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.059249 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.042455 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.057107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028841 ******************************************************************************* -------------------------- 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 0.1812670439 4.9325271773 2 0.2870872689 7.8120419768 3 0.4513403855 12.2815966395 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.781724264107206 @@ 2 2 -7.675904039112334 @@ 2 3 -7.511650922539991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0012 % Double Excitation Contribution : 8.9988 % ||T1||/||T2|| : 3.1800 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 | | 0.869543 | | 2 1 | 2 2 | 6 | | -0.388963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109437 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152907 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.115736 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.088960 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115679 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067403 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190789 Printed all double excitations greater than 0.059996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8324 % Double Excitation Contribution : 8.1676 % ||T1||/||T2|| : 3.3531 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 | | 0.394549 | | 2 1 | 2 2 | 6 | | 0.872794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076777 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108228 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133047 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.126801 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069472 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191658 Printed all double excitations greater than 0.057158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8765 % Double Excitation Contribution : 8.1235 % ||T1||/||T2|| : 3.3630 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 | | 0.956435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.095662 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158727 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.117943 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105800 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191704 Printed all double excitations greater than 0.057004 ******************************************************************************* -------------------------- 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 0.1623563365 4.4179406516 2 0.2735153142 7.4427303017 3 0.4102663231 11.1639145462 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.800634971540877 @@ 2 2 -7.689475993859927 @@ 2 3 -7.552724984951118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4413 % Double Excitation Contribution (+/-): 0.0022 % / 1.5565 % ||T1||/||T2|| : 7.9471 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 | | 0.824308 | | 2 1 | 2 2 | 6 | | -0.520677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042984 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063705 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046386 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038651 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049890 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031197 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0799 % Double Excitation Contribution (+/-): 0.0019 % / 1.9183 % ||T1||/||T2|| : 7.1470 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 | | 0.535587 | | 2 1 | 2 2 | 6 | | 0.815444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033440 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049791 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036334 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033263 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040324 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043863 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062871 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044614 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033213 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2442 % Double Excitation Contribution (+/-): 0.0024 % / 1.7534 % ||T1||/||T2|| : 7.4802 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 | | 0.223898 | | 2 1 | 3 2 | 7 | | 0.962721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028083 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056826 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068680 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051264 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034280 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026502 ******************************************************************************* -------------------------- 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 0.1812670439 4.9325271773 2 0.2870872689 7.8120419768 3 0.4513403855 12.2815966395 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.781724264107207 @@ 3 2 -7.675904039112335 @@ 3 3 -7.511650922539990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0012 % Double Excitation Contribution : 8.9988 % ||T1||/||T2|| : 3.1800 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 | | 0.869543 | | 3 1 | 2 2 | 6 | | -0.388963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109437 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.152907 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.115736 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.088960 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115679 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067403 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190789 Printed all double excitations greater than 0.059996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8324 % Double Excitation Contribution : 8.1676 % ||T1||/||T2|| : 3.3531 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 | | 0.394549 | | 3 1 | 2 2 | 6 | | 0.872794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076777 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108228 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133047 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.126801 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069472 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.191658 Printed all double excitations greater than 0.057158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8765 % Double Excitation Contribution : 8.1235 % ||T1||/||T2|| : 3.3630 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 | | 0.956435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.095662 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158727 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.117943 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105800 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191704 Printed all double excitations greater than 0.057004 ******************************************************************************* -------------------------- 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 0.1623563365 4.4179406516 2 0.2735153142 7.4427303017 3 0.4102663231 11.1639145462 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.800634971540877 @@ 3 2 -7.689475993859928 @@ 3 3 -7.552724984951118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4413 % Double Excitation Contribution (+/-): 0.0022 % / 1.5565 % ||T1||/||T2|| : 7.9471 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 | | 0.824308 | | 3 1 | 2 2 | 6 | | -0.520677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042984 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063705 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046386 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038651 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049890 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031197 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0799 % Double Excitation Contribution (+/-): 0.0019 % / 1.9183 % ||T1||/||T2|| : 7.1470 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 | | 0.535587 | | 3 1 | 2 2 | 6 | | 0.815444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033440 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049791 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036334 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033263 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040324 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043863 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.062871 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044614 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033213 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2442 % Double Excitation Contribution (+/-): 0.0024 % / 1.7534 % ||T1||/||T2|| : 7.4802 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 | | 0.223898 | | 3 1 | 3 2 | 7 | | 0.962721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028083 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056826 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068680 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051264 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034280 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026502 ******************************************************************************* -------------------------- 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 0.4343524146 11.8193304352 2 0.6081226570 16.5478592677 3 0.7112214606 19.3533204215 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.528638893486065 @@ 4 2 -7.354868651001032 @@ 4 3 -7.251769847493449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2802 % Double Excitation Contribution : 10.7198 % ||T1||/||T2|| : 2.8859 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 | | 0.944880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.071179 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.071179 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.091267 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.066193 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.066193 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105616 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148390 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.119167 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.084196 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.115283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.188976 Printed all double excitations greater than 0.065482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4124 % Double Excitation Contribution : 98.5876 % ||T1||/||T2|| : 0.1197 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 | | -0.118840 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.486840 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.458226 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.226486 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.458226 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.325328 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.226486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.023769 Printed all double excitations greater than 0.198583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3533 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 | -0.638941 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.288644 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.638941 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.288644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 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 0.4354213532 11.8484177340 2 0.5886518615 16.0180319697 3 0.7161946425 19.4886475849 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.527569954892234 @@ 4 2 -7.374339446528584 @@ 4 3 -7.246796665596377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0504 % Double Excitation Contribution (+/-): 0.0020 % / 1.9476 % ||T1||/||T2|| : 7.0917 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 | | 0.990204 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056276 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078343 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061667 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.043166 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0060 % / 99.9940 % ||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 | 0.471122 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.460050 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.241415 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.460049 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.372259 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203608 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.241416 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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 : 19.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2206 % Double Excitation Contribution (+/-): 0.0024 % / 99.7771 % ||T1||/||T2|| : 0.0470 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 | | -0.046963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.637260 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.285294 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.637259 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.285296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.009393 Printed all double excitations greater than 0.199779 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 : -7.9629913080485890 Iter. 1: Coupled cluster CC3 energy : -7.9630189655076578 Iter. 2: Coupled cluster CC3 energy : -7.9630237677625777 Iter. 3: Coupled cluster CC3 energy : -7.9630252704744393 Iter. 4: Coupled cluster CC3 energy : -7.9630255285311637 Iter. 5: Coupled cluster CC3 energy : -7.9630254985187712 Iter. 6: Coupled cluster CC3 energy : -7.9630254430308280 Iter. 7: Coupled cluster CC3 energy : -7.9630254246195982 Iter. 8: Coupled cluster CC3 energy : -7.9630254264691134 CC3 energy converged to within 0.10D-07 is -7.963025426469 Final 2-norm of the CC vector function: 1.01293160D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9255476995 Total RSTAR energy: -7.9629913080 Total CC3 energy: -7.9630254265 +--------------------------------------------+ ! 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= 0.282101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1420381686 3.8650551789 2 0.2469906529 6.7209575526 3 0.2821030434 7.6764143011 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.820987257844791 @@ 1 2 -7.716034773559457 @@ 1 3 -7.680922383058078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6749 % Double Excitation Contribution : 8.3251 % ||T1||/||T2|| : 3.3184 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 | | 0.895541 | | 1 1 | 3 2 | 12 | | 0.298122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104113 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.163460 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.122906 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.077676 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.111695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191494 Printed all double excitations greater than 0.057707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7341 % Double Excitation Contribution : 7.2659 % ||T1||/||T2|| : 3.5725 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 | | 0.940298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085712 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162084 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.098165 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.100156 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.192597 Printed all double excitations greater than 0.053911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1639 % Double Excitation Contribution : 7.8361 % ||T1||/||T2|| : 3.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.320342 | | 1 1 | 3 2 | 12 | | 0.891629 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101775 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.147103 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.119430 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.080879 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.113693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055986 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= 0.282103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142038 3.865055 2 0.246991 6.720958 3 0.282103 7.676414 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 -7.680922383067031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6749 % Double Excitation Contribution : 8.3251 % ||T1||/||T2|| : 3.3184 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 | | 0.895541 | | 1 1 | 3 2 | 12 | | 0.298122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104113 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.163460 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.122906 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.077676 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.111695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191494 Printed all double excitations greater than 0.057707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7341 % Double Excitation Contribution : 7.2659 % ||T1||/||T2|| : 3.5725 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 | | 0.940298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085712 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162084 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.098165 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.100156 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.192597 Printed all double excitations greater than 0.053911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1639 % Double Excitation Contribution : 7.8361 % ||T1||/||T2|| : 3.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.320342 | | 1 1 | 3 2 | 12 | | 0.891629 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101775 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.147103 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.119430 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.080879 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.113693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055986 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= 0.246991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142039 3.865068 2 0.246990 6.720949 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 -7.716035099487841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6749 % Double Excitation Contribution : 8.3251 % ||T1||/||T2|| : 3.3184 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 | | 0.895542 | | 1 1 | 3 2 | 12 | | 0.298123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104113 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.163459 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.122906 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.077676 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.111695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191494 Printed all double excitations greater than 0.057707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7341 % Double Excitation Contribution : 7.2659 % ||T1||/||T2|| : 3.5725 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 | | 0.940299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085712 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162085 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.098165 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.100156 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.115887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.192597 Printed all double excitations greater than 0.053911 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142040 3.865109 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.820985286604039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6760 % Double Excitation Contribution : 8.3240 % ||T1||/||T2|| : 3.3187 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 | | 0.895547 | | 1 1 | 3 2 | 12 | | 0.298127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104110 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.163430 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.122897 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.077680 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.111711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191495 Printed all double excitations greater than 0.057703 -------------------------- 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= 0.281457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1293399317 3.5195185747 2 0.2226279860 6.0580156618 3 0.2814675665 7.6591220934 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.833685494785989 @@ 1 2 -7.740397440509361 @@ 1 3 -7.681557860015385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7901 % Double Excitation Contribution (+/-): 0.0037 % / 1.2062 % ||T1||/||T2|| : 9.0362 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 | | 0.888613 | | 1 1 | 2 2 | 11 | | -0.313060 | | 1 1 | 3 2 | 12 | | 0.274432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054724 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050975 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.039810 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.052153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution (+/-): 0.0018 % / 1.5111 % ||T1||/||T2|| : 8.0686 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 | | 0.251482 | | 1 1 | 2 2 | 11 | | 0.918572 | | 1 1 | 3 2 | 12 | | 0.225635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073804 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044693 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.043754 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9034 % Double Excitation Contribution (+/-): 0.0032 % / 2.0934 % ||T1||/||T2|| : 6.8334 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 | | -0.336009 | | 1 1 | 3 2 | 12 | | 0.917071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.040130 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054658 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073577 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.059534 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.042523 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.057195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028960 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= 0.281468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129340 3.519519 2 0.222628 6.058016 3 0.281468 7.659122 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 -7.681557859733762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7901 % Double Excitation Contribution (+/-): 0.0037 % / 1.2062 % ||T1||/||T2|| : 9.0362 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 | | 0.888613 | | 1 1 | 2 2 | 11 | | -0.313060 | | 1 1 | 3 2 | 12 | | 0.274432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054724 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050975 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.039810 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.052153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution (+/-): 0.0018 % / 1.5111 % ||T1||/||T2|| : 8.0686 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 | | 0.251482 | | 1 1 | 2 2 | 11 | | 0.918572 | | 1 1 | 3 2 | 12 | | 0.225635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073804 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044693 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.043754 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9034 % Double Excitation Contribution (+/-): 0.0032 % / 2.0934 % ||T1||/||T2|| : 6.8334 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 | | -0.336009 | | 1 1 | 3 2 | 12 | | 0.917071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.040130 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054658 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.073577 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.059534 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.042523 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.057195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.028960 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= 0.222628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129338 3.519473 2 0.222627 6.057979 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.740398772377450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7901 % Double Excitation Contribution (+/-): 0.0037 % / 1.2062 % ||T1||/||T2|| : 9.0362 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 | | 0.888614 | | 1 1 | 2 2 | 11 | | -0.313058 | | 1 1 | 3 2 | 12 | | 0.274433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054724 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050975 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.039810 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.052153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution (+/-): 0.0018 % / 1.5110 % ||T1||/||T2|| : 8.0686 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 | | 0.251478 | | 1 1 | 2 2 | 11 | | 0.918574 | | 1 1 | 3 2 | 12 | | 0.225634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073804 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044693 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.043754 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129336 3.519404 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.833689720253279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7901 % Double Excitation Contribution (+/-): 0.0037 % / 1.2062 % ||T1||/||T2|| : 9.0362 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 | | 0.888614 | | 1 1 | 2 2 | 11 | | -0.313058 | | 1 1 | 3 2 | 12 | | 0.274433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054724 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.050975 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.039810 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.052153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021999 ******************************************************************************* -------------------------- 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= 0.451340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812353130 4.9316637351 2 0.2870463637 7.8109288876 3 0.4513480954 12.2818064374 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.781790113443821 @@ 2 2 -7.675979062808548 @@ 2 3 -7.511677331031570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9385 % Double Excitation Contribution : 9.0615 % ||T1||/||T2|| : 3.1679 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 | | 0.868982 | | 2 1 | 2 2 | 6 | | -0.389400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110040 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153508 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089034 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067803 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190723 Printed all double excitations greater than 0.060205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7783 % Double Excitation Contribution : 8.2217 % ||T1||/||T2|| : 3.3411 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 | | 0.395069 | | 2 1 | 2 2 | 6 | | 0.872246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077204 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108819 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133542 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127166 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8198 % Double Excitation Contribution : 8.1802 % ||T1||/||T2|| : 3.3503 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 | | 0.956144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096200 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159454 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.118422 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105946 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191645 Printed all double excitations greater than 0.057202 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= 0.451348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181235 4.931664 2 0.287046 7.810929 3 0.451348 12.281806 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 -7.511677331058412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9385 % Double Excitation Contribution : 9.0615 % ||T1||/||T2|| : 3.1679 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 | | 0.868982 | | 2 1 | 2 2 | 6 | | -0.389400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110040 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153508 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089034 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067803 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190723 Printed all double excitations greater than 0.060205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7783 % Double Excitation Contribution : 8.2217 % ||T1||/||T2|| : 3.3411 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 | | 0.395069 | | 2 1 | 2 2 | 6 | | 0.872246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077204 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108818 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133542 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127166 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8198 % Double Excitation Contribution : 8.1802 % ||T1||/||T2|| : 3.3503 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 | | 0.956144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096200 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159454 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.118422 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105946 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191645 Printed all double excitations greater than 0.057202 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= 0.287046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181237 4.931716 2 0.287048 7.810982 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 -7.675977113886360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9385 % Double Excitation Contribution : 9.0615 % ||T1||/||T2|| : 3.1679 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 | | 0.868990 | | 2 1 | 2 2 | 6 | | -0.389384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110041 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153510 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089035 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115791 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067800 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190723 Printed all double excitations greater than 0.060205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7782 % Double Excitation Contribution : 8.2218 % ||T1||/||T2|| : 3.3411 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 | | 0.395052 | | 2 1 | 2 2 | 6 | | 0.872254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077201 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108820 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133544 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127167 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057347 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181238 4.931743 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 -7.781787194959262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9419 % Double Excitation Contribution : 9.0581 % ||T1||/||T2|| : 3.1686 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 | | 0.869009 | | 2 1 | 2 2 | 6 | | -0.389385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110000 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153469 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116120 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089030 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067786 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190727 Printed all double excitations greater than 0.060193 ******************************************************************************* -------------------------- 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= 0.410266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1623649823 4.4181759164 2 0.2735198038 7.4428524706 3 0.4102700168 11.1640150558 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.800660444139227 @@ 2 2 -7.689505622654315 @@ 2 3 -7.552755409711409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4294 % Double Excitation Contribution (+/-): 0.0023 % / 1.5683 % ||T1||/||T2|| : 7.9164 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 | | 0.824020 | | 2 1 | 2 2 | 6 | | -0.521003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038701 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049946 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031386 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0020 % / 1.9319 % ||T1||/||T2|| : 7.1211 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 | | 0.535826 | | 2 1 | 2 2 | 6 | | 0.815225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033686 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050047 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036495 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033333 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040386 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044089 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063099 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2276 % Double Excitation Contribution (+/-): 0.0026 % / 1.7698 % ||T1||/||T2|| : 7.4445 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 | | 0.223682 | | 2 1 | 3 2 | 7 | | 0.962692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028384 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057189 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068976 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051471 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034325 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026626 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= 0.410270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162365 4.418176 2 0.273520 7.442852 3 0.410270 11.164015 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 -7.552755409630624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4294 % Double Excitation Contribution (+/-): 0.0023 % / 1.5683 % ||T1||/||T2|| : 7.9164 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 | | 0.824020 | | 2 1 | 2 2 | 6 | | -0.521003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038701 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049946 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031386 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0020 % / 1.9319 % ||T1||/||T2|| : 7.1211 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 | | 0.535826 | | 2 1 | 2 2 | 6 | | 0.815225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033686 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050047 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036495 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033333 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040386 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044089 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063099 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2276 % Double Excitation Contribution (+/-): 0.0026 % / 1.7698 % ||T1||/||T2|| : 7.4445 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 | | 0.223682 | | 2 1 | 3 2 | 7 | | 0.962692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028384 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057189 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068976 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051471 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034325 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026626 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= 0.273520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162362 4.418108 2 0.273517 7.442780 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.689508300630521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4294 % Double Excitation Contribution (+/-): 0.0023 % / 1.5683 % ||T1||/||T2|| : 7.9164 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 | | 0.824029 | | 2 1 | 2 2 | 6 | | -0.520991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038702 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049947 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031385 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0020 % / 1.9319 % ||T1||/||T2|| : 7.1211 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 | | 0.535814 | | 2 1 | 2 2 | 6 | | 0.815232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033685 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050046 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036494 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033332 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040385 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044090 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063100 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162361 4.418057 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.800664820182216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4294 % Double Excitation Contribution (+/-): 0.0023 % / 1.5683 % ||T1||/||T2|| : 7.9164 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 | | 0.824029 | | 2 1 | 2 2 | 6 | | -0.520991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038702 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049947 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031385 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025065 ******************************************************************************* -------------------------- 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= 0.451340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812353130 4.9316637351 2 0.2870463637 7.8109288876 3 0.4513480954 12.2818064374 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.781790113443822 @@ 3 2 -7.675979062808548 @@ 3 3 -7.511677331031569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9385 % Double Excitation Contribution : 9.0615 % ||T1||/||T2|| : 3.1679 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 | | 0.868982 | | 3 1 | 2 2 | 6 | | -0.389400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110040 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153508 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089034 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067803 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190723 Printed all double excitations greater than 0.060205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7783 % Double Excitation Contribution : 8.2217 % ||T1||/||T2|| : 3.3411 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 | | 0.395069 | | 3 1 | 2 2 | 6 | | 0.872246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077204 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108819 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133542 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127166 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8198 % Double Excitation Contribution : 8.1802 % ||T1||/||T2|| : 3.3503 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 | | 0.956144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096200 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159454 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.118422 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105946 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191645 Printed all double excitations greater than 0.057202 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= 0.451348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181235 4.931664 2 0.287046 7.810929 3 0.451348 12.281806 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 -7.511677331058412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9385 % Double Excitation Contribution : 9.0615 % ||T1||/||T2|| : 3.1679 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 | | 0.868982 | | 3 1 | 2 2 | 6 | | -0.389400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110040 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153508 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089034 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067803 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190723 Printed all double excitations greater than 0.060205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7783 % Double Excitation Contribution : 8.2217 % ||T1||/||T2|| : 3.3411 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 | | 0.395069 | | 3 1 | 2 2 | 6 | | 0.872246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077204 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108818 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133542 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127166 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8198 % Double Excitation Contribution : 8.1802 % ||T1||/||T2|| : 3.3503 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 | | 0.956144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096200 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.159454 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.118422 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.105946 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191645 Printed all double excitations greater than 0.057202 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= 0.287046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181237 4.931716 2 0.287048 7.810982 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 -7.675977113886360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9385 % Double Excitation Contribution : 9.0615 % ||T1||/||T2|| : 3.1679 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 | | 0.868990 | | 3 1 | 2 2 | 6 | | -0.389384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110041 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153510 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116143 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089035 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115791 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067800 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190723 Printed all double excitations greater than 0.060205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7782 % Double Excitation Contribution : 8.2218 % ||T1||/||T2|| : 3.3411 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 | | 0.395052 | | 3 1 | 2 2 | 6 | | 0.872254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077201 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108820 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.133544 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.127167 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.069516 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.111965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057347 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181238 4.931743 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 -7.781787194959261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9419 % Double Excitation Contribution : 9.0581 % ||T1||/||T2|| : 3.1686 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 | | 0.869009 | | 3 1 | 2 2 | 6 | | -0.389385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110000 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.153469 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.116120 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.089030 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.115790 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067786 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.190727 Printed all double excitations greater than 0.060193 ******************************************************************************* -------------------------- 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= 0.410266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1623649823 4.4181759164 2 0.2735198038 7.4428524706 3 0.4102700168 11.1640150558 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.800660444139227 @@ 3 2 -7.689505622654315 @@ 3 3 -7.552755409711408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4294 % Double Excitation Contribution (+/-): 0.0023 % / 1.5683 % ||T1||/||T2|| : 7.9164 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 | | 0.824020 | | 3 1 | 2 2 | 6 | | -0.521003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038701 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049946 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031386 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0020 % / 1.9319 % ||T1||/||T2|| : 7.1211 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 | | 0.535826 | | 3 1 | 2 2 | 6 | | 0.815225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033686 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050047 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036495 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033333 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040386 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044089 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063099 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2276 % Double Excitation Contribution (+/-): 0.0026 % / 1.7698 % ||T1||/||T2|| : 7.4445 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 | | 0.223682 | | 3 1 | 3 2 | 7 | | 0.962692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028384 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057189 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068976 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051471 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034325 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026626 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= 0.410270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162365 4.418176 2 0.273520 7.442852 3 0.410270 11.164015 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 -7.552755409630624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4294 % Double Excitation Contribution (+/-): 0.0023 % / 1.5683 % ||T1||/||T2|| : 7.9164 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 | | 0.824020 | | 3 1 | 2 2 | 6 | | -0.521003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038701 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049946 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031386 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0020 % / 1.9319 % ||T1||/||T2|| : 7.1211 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 | | 0.535826 | | 3 1 | 2 2 | 6 | | 0.815225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033686 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050047 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036495 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033333 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040386 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044089 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063099 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2276 % Double Excitation Contribution (+/-): 0.0026 % / 1.7698 % ||T1||/||T2|| : 7.4445 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 | | 0.223682 | | 3 1 | 3 2 | 7 | | 0.962692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028384 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057189 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068976 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051471 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.034325 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198220 Printed all double excitations greater than 0.026626 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= 0.273520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162362 4.418108 2 0.273517 7.442780 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.689508300630521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4294 % Double Excitation Contribution (+/-): 0.0023 % / 1.5683 % ||T1||/||T2|| : 7.9164 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 | | 0.824029 | | 3 1 | 2 2 | 6 | | -0.520991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038702 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049947 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031385 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0661 % Double Excitation Contribution (+/-): 0.0020 % / 1.9319 % ||T1||/||T2|| : 7.1211 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 | | 0.535814 | | 3 1 | 2 2 | 6 | | 0.815232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033685 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.050046 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036494 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.033332 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.040385 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044090 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063100 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.044790 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.033237 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.044204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027813 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162361 4.418057 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.800664820182216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4294 % Double Excitation Contribution (+/-): 0.0023 % / 1.5683 % ||T1||/||T2|| : 7.9164 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 | | 0.824029 | | 3 1 | 2 2 | 6 | | -0.520991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043243 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.063978 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046574 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038702 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.049947 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031385 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025065 ******************************************************************************* -------------------------- 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= 0.711221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4342887292 11.8175974678 2 0.6052610944 16.4699921874 3 0.7083047531 19.2739527752 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.528736697288730 @@ 4 2 -7.357764332057404 @@ 4 3 -7.254720673339441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1789 % Double Excitation Contribution : 10.8211 % ||T1||/||T2|| : 2.8707 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 | | 0.944344 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.072107 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.072107 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.091995 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.066642 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.066642 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106012 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148838 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.119386 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.084214 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.115292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.188869 Printed all double excitations greater than 0.065791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4440 % Double Excitation Contribution : 98.5560 % ||T1||/||T2|| : 0.1210 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 | | -0.120161 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.488498 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.458608 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.225014 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.458608 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.324409 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.225014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.024033 Printed all double excitations greater than 0.198551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2740 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 | -0.639784 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.286865 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.639784 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.286865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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= 0.708305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434289 11.817599 2 0.605263 16.470053 3 0.708307 19.274015 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.254718404189832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1789 % Double Excitation Contribution : 10.8211 % ||T1||/||T2|| : 2.8708 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 | | 0.944345 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.072106 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.072106 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.091994 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.066642 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.066642 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106012 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148838 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.119386 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.084214 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.115292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.188869 Printed all double excitations greater than 0.065791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4440 % Double Excitation Contribution : 98.5560 % ||T1||/||T2|| : 0.1210 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 | | -0.120160 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.488498 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.458608 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.225014 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.458608 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.324409 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.225014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.024033 Printed all double excitations greater than 0.198551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2740 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 | -0.639784 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.286865 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.639784 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.286865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 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= 0.605263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434291 11.817658 2 0.605339 16.472123 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.357686029372129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1800 % Double Excitation Contribution : 10.8200 % ||T1||/||T2|| : 2.8709 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 | | 0.944350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.072083 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.072083 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.091978 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.066635 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.066635 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106020 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148844 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.119393 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.084215 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.115295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.188870 Printed all double excitations greater than 0.065788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4430 % Double Excitation Contribution : 98.5570 % ||T1||/||T2|| : 0.1210 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 | | -0.120118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.488492 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.458607 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.225035 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.458607 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.324404 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.225035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.024025 Printed all double excitations greater than 0.198552 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434294 11.817745 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.528731266489933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1837 % Double Excitation Contribution : 10.8163 % ||T1||/||T2|| : 2.8715 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 | | 0.944370 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.072065 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.072065 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.091963 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.066628 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.066628 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105984 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.148813 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.119364 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.084213 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.115300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.188874 Printed all double excitations greater than 0.065776 ******************************************************************************* -------------------------- 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= 0.716195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4354326805 11.8487259679 2 0.5858085632 15.9406618873 3 0.7132833327 19.4094268155 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.527592745924146 @@ 4 2 -7.377216863246187 @@ 4 3 -7.249742093810002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0338 % Double Excitation Contribution (+/-): 0.0021 % / 1.9641 % ||T1||/||T2|| : 7.0611 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 | | 0.990120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056673 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078734 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061930 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.043232 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0058 % / 99.9942 % ||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 | 0.472918 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.460711 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.240132 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.460711 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.371858 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.202142 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.240132 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.202143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 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 : 19.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2213 % Double Excitation Contribution (+/-): 0.0023 % / 99.7763 % ||T1||/||T2|| : 0.0471 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 | | -0.047047 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.638098 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283502 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.638098 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.283502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009409 Printed all double excitations greater than 0.199779 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= 0.713283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435433 11.848724 2 0.585811 15.940722 3 0.713286 19.409488 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.249739833873449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0338 % Double Excitation Contribution (+/-): 0.0021 % / 1.9641 % ||T1||/||T2|| : 7.0611 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 | | 0.990120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056673 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078734 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061930 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.043232 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0058 % / 99.9942 % ||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 | 0.472918 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.460711 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.240132 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.460711 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.371858 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.202142 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.240132 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.202143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 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 : 19.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2213 % Double Excitation Contribution (+/-): 0.0023 % / 99.7763 % ||T1||/||T2|| : 0.0471 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 | | -0.047047 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.638098 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283502 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.638098 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.283502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009409 Printed all double excitations greater than 0.199779 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= 0.585811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435430 11.848641 2 0.585904 15.943246 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.377121907593737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0338 % Double Excitation Contribution (+/-): 0.0021 % / 1.9641 % ||T1||/||T2|| : 7.0611 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 | | 0.990120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056673 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078734 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061930 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.043232 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0058 % / 99.9942 % ||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 | 0.472902 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.460704 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.240154 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.460704 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.371847 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.202160 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.240154 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.202160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 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= 0.435430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435426 11.848549 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.527599266704179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0338 % Double Excitation Contribution (+/-): 0.0021 % / 1.9641 % ||T1||/||T2|| : 7.0611 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 | | 0.990120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056673 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078734 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061930 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.043232 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.060837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028044 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9255476995 Total MP2 energy: -7.9535607234 Total CC2 energy: -7.9536555099 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1505962 | 4.09793 | 33052.043 | 96.55 | | ^1A1 | 2 | 0.2563284 | 6.97505 | 56257.581 | 97.08 | | ^1A1 | 3 | 0.2882500 | 7.84368 | 63263.553 | 96.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1316602 | 3.58266 | 28896.078 | 99.51 | | ^3A1 | 2 | 0.2261741 | 6.15451 | 49639.473 | 99.37 | | ^3A1 | 3 | 0.2881038 | 7.83970 | 63231.470 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1900586 | 5.17176 | 41713.032 | 95.75 | | ^1B1 | 2 | 0.2945979 | 8.01642 | 64656.754 | 96.33 | | ^1B1 | 3 | 0.4612386 | 12.55094 | 101230.177 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1667554 | 4.53764 | 36598.573 | 99.48 | | ^3B1 | 2 | 0.2791091 | 7.59494 | 61257.359 | 99.17 | | ^3B1 | 3 | 0.4163287 | 11.32888 | 91373.593 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1900586 | 5.17176 | 41713.032 | 95.75 | | ^1B2 | 2 | 0.2945979 | 8.01642 | 64656.754 | 96.33 | | ^1B2 | 3 | 0.4612386 | 12.55094 | 101230.177 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1667554 | 4.53764 | 36598.573 | 99.48 | | ^3B2 | 2 | 0.2791091 | 7.59494 | 61257.359 | 99.17 | | ^3B2 | 3 | 0.4163287 | 11.32888 | 91373.593 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4468693 | 12.15993 | 98076.478 | 95.62 | | ^1A2 | 2 | 0.7348904 | 19.99739 | 161289.801 | 0.18 | | ^1A2 | 3 | 0.8732800 | 23.76316 | 191662.810 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4442048 | 12.08743 | 97491.684 | 99.42 | | ^3A2 | 2 | 0.7343137 | 19.98169 | 161163.235 | 0.00 | | ^3A2 | 3 | 0.8732812 | 23.76319 | 191663.078 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8030593196 2 ^1A1 -7.6973271080 3 ^1A1 -7.6654055496 1 ^3A1 -7.8219952885 2 ^3A1 -7.7274814263 3 ^3A1 -7.6655517323 1 ^1B1 -7.7635969480 2 ^1B1 -7.6590576593 3 ^1B1 -7.4924168821 1 ^3B1 -7.7869001398 2 ^3B1 -7.6745464432 3 ^3B1 -7.5373267852 1 ^1B2 -7.7635969480 2 ^1B2 -7.6590576593 3 ^1B2 -7.4924168821 1 ^3B2 -7.7869001398 2 ^3B2 -7.6745464432 3 ^3B2 -7.5373267852 1 ^1A2 -7.5067861904 2 ^1A2 -7.2187650955 3 ^1A2 -7.0803754845 1 ^3A2 -7.5094507072 2 ^3A2 -7.2193417736 3 ^3A2 -7.0803742639 Total SCF energy: -7.9255476995 Total RSTAR energy: -7.9536555099 Total CCSD energy: -7.9629913080 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1421166 | 3.86719 | 31190.981 | 91.75 | | ^1A1 | 2 | 0.2469811 | 6.72070 | 54206.092 | 92.78 | | ^1A1 | 3 | 0.2821011 | 7.67636 | 61914.028 | 92.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1292718 | 3.51766 | 28371.872 | 98.80 | | ^3A1 | 2 | 0.2225687 | 6.05640 | 48848.184 | 98.50 | | ^3A1 | 3 | 0.2814567 | 7.65883 | 61772.614 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1812670 | 4.93253 | 39783.517 | 91.00 | | ^1B1 | 2 | 0.2870873 | 7.81204 | 63008.372 | 91.83 | | ^1B1 | 3 | 0.4513404 | 12.28160 | 99057.764 | 91.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1623563 | 4.41794 | 35633.097 | 98.44 | | ^3B1 | 2 | 0.2735153 | 7.44273 | 60029.672 | 98.08 | | ^3B1 | 3 | 0.4102663 | 11.16391 | 90043.049 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1812670 | 4.93253 | 39783.517 | 91.00 | | ^1B2 | 2 | 0.2870873 | 7.81204 | 63008.372 | 91.83 | | ^1B2 | 3 | 0.4513404 | 12.28160 | 99057.764 | 91.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1623563 | 4.41794 | 35633.097 | 98.44 | | ^3B2 | 2 | 0.2735153 | 7.44273 | 60029.672 | 98.08 | | ^3B2 | 3 | 0.4102663 | 11.16391 | 90043.049 | 98.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4343524 | 11.81933 | 95329.335 | 89.28 | | ^1A2 | 2 | 0.6081227 | 16.54786 | 133467.495 | 1.41 | | ^1A2 | 3 | 0.7112215 | 19.35332 | 156095.066 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4354214 | 11.84842 | 95563.940 | 98.05 | | ^3A2 | 2 | 0.5886519 | 16.01803 | 129194.149 | 0.00 | | ^3A2 | 3 | 0.7161946 | 19.48865 | 157186.554 | 0.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8208747398 2 ^1A1 -7.7160101766 3 ^1A1 -7.6808902373 1 ^3A1 -7.8337195484 2 ^3A1 -7.7404226029 3 ^3A1 -7.6815345656 1 ^1B1 -7.7817242641 2 ^1B1 -7.6759040391 3 ^1B1 -7.5116509225 1 ^3B1 -7.8006349715 2 ^3B1 -7.6894759939 3 ^3B1 -7.5527249850 1 ^1B2 -7.7817242641 2 ^1B2 -7.6759040391 3 ^1B2 -7.5116509225 1 ^3B2 -7.8006349715 2 ^3B2 -7.6894759939 3 ^3B2 -7.5527249850 1 ^1A2 -7.5286388935 2 ^1A2 -7.3548686510 3 ^1A2 -7.2517698475 1 ^3A2 -7.5275699549 2 ^3A2 -7.3743394465 3 ^3A2 -7.2467966656 Total SCF energy: -7.9255476995 Total RSTAR energy: -7.9629913080 Total CC3 energy: -7.9630254265 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1420401 | 3.86511 | 31174.207 | 91.68 | | ^1A1 | 2 | 0.2469903 | 6.72095 | 54208.110 | 92.73 | | ^1A1 | 3 | 0.2821030 | 7.67641 | 61914.461 | 92.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1293357 | 3.51940 | 28385.906 | 98.79 | | ^3A1 | 2 | 0.2226267 | 6.05798 | 48860.902 | 98.49 | | ^3A1 | 3 | 0.2814676 | 7.65912 | 61774.990 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1812382 | 4.93174 | 39777.194 | 90.94 | | ^1B1 | 2 | 0.2870483 | 7.81098 | 62999.822 | 91.78 | | ^1B1 | 3 | 0.4513481 | 12.28181 | 99059.456 | 91.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1623606 | 4.41806 | 35634.034 | 98.43 | | ^3B1 | 2 | 0.2735171 | 7.44278 | 60030.070 | 98.07 | | ^3B1 | 3 | 0.4102700 | 11.16402 | 90043.860 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1812382 | 4.93174 | 39777.194 | 90.94 | | ^1B2 | 2 | 0.2870483 | 7.81098 | 62999.822 | 91.78 | | ^1B2 | 3 | 0.4513481 | 12.28181 | 99059.456 | 91.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1623606 | 4.41806 | 35634.034 | 98.43 | | ^3B2 | 2 | 0.2735171 | 7.44278 | 60030.070 | 98.07 | | ^3B2 | 3 | 0.4102700 | 11.16402 | 90043.860 | 98.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4342942 | 11.81775 | 95316.550 | 89.18 | | ^1A2 | 2 | 0.6053394 | 16.47212 | 132856.640 | 1.44 | | ^1A2 | 3 | 0.7083070 | 19.27401 | 155455.421 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4354262 | 11.84855 | 95564.995 | 98.03 | | ^3A2 | 2 | 0.5859035 | 15.94325 | 128590.958 | 0.00 | | ^3A2 | 3 | 0.7132856 | 19.40949 | 156548.091 | 0.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8209852866 2 ^1A1 -7.7160350995 3 ^1A1 -7.6809223831 1 ^3A1 -7.8336897203 2 ^3A1 -7.7403987724 3 ^3A1 -7.6815578597 1 ^1B1 -7.7817871950 2 ^1B1 -7.6759771139 3 ^1B1 -7.5116773311 1 ^3B1 -7.8006648202 2 ^3B1 -7.6895083006 3 ^3B1 -7.5527554096 1 ^1B2 -7.7817871950 2 ^1B2 -7.6759771139 3 ^1B2 -7.5116773311 1 ^3B2 -7.8006648202 2 ^3B2 -7.6895083006 3 ^3B2 -7.5527554096 1 ^1A2 -7.5287312665 2 ^1A2 -7.3576860294 3 ^1A2 -7.2547184042 1 ^3A2 -7.5275992667 2 ^3A2 -7.3771219076 3 ^3A2 -7.2497398339 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 193.977 29.539 Date and time (Linux) : Wed Oct 9 17:20:25 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 14 seconds Total wall time used in DALTON: 29.58 seconds Date and time (Linux) : Wed Oct 9 17:20:25 2019 Host name : nazare078.cluster