************************************************************************ *************** 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 17:26:01 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.37681195 Isotope 1 1 : 0.00000000 0.00000000 2.62318805 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.3768119464 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.220946 0.000000 1.000000 0.000000 IC 2.220946 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 227551.20 MHz ( 7.590291 cm-1) @ Nuclear repulsion energy : 1.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 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 1.49275221 3.79419743 12.65608032 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.27 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.06 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 -2.483663 -0.580636 -0.169554 -0.070147 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 17:26:01 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** 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 -Implicit frozen core calculation -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 -7.93916417739 7.14D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.963196 @ MULPOP Li 0.65; H -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98325828004 1.53D-01 -4.41D-02 2 0 0 0 Virial theorem: -V/T = 1.993591 @ MULPOP Li 0.46; H -0.46; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98663508434 2.31D-02 -3.38D-03 2 0 0 0 Virial theorem: -V/T = 1.999029 @ MULPOP Li 0.36; H -0.36; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98675076659 3.11D-03 -1.16D-04 2 0 0 0 Virial theorem: -V/T = 1.999451 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 5 -7.98675427998 5.36D-04 -3.51D-06 2 0 0 0 Virial theorem: -V/T = 1.999395 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98675442136 1.40D-04 -1.41D-07 2 0 0 0 Virial theorem: -V/T = 1.999386 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98675443309 3.20D-05 -1.17D-08 2 0 0 0 Virial theorem: -V/T = 1.999383 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98675443373 1.96D-06 -6.41D-10 2 0 0 0 Virial theorem: -V/T = 1.999382 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98675443373 2.57D-07 -1.50D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.986754433728 2.57D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.44478320 -0.30178834 -0.00085042 0.07258291 0.10338076 0.19065724 0.22874267 0.29881914 0.38622173 0.41760932 0.57687779 0.72172722 0.77800061 0.82937165 0.91976246 1.07983173 1.34819947 1.63088714 2.63008642 3.69225064 3.88497160 4.63060285 2 B1 0.03435673 0.12177214 0.23391355 0.36979332 0.72035283 0.75415133 0.75427461 0.94443487 1.33832658 3.75683335 4.38338320 3 B2 0.03435673 0.12177214 0.23391355 0.36979332 0.72035283 0.75415133 0.75427461 0.94443487 1.33832658 3.75683335 4.38338320 4 A2 0.22874267 0.72172722 0.77800061 3.69225064 E(LUMO) : -0.00085042 au (symmetry 1) - E(HOMO) : -0.30178834 au (symmetry 1) ------------------------------------------ gap : 0.30093792 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.175 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.986754433728 @ Nuclear repulsion: 1.000000000000 @ Electronic energy: -8.986754433728 @ Final gradient norm: 0.000000257389 Date and time (Linux) : Wed Oct 9 17:26:01 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9963 -0.0069 0.0252 0.0039 -0.0679 -0.0525 -0.0000 2 Li :s -0.0141 0.6644 -0.2262 -0.1468 -0.9989 -0.6331 -0.0000 3 Li :s -0.0039 -0.0947 0.3913 0.2401 -1.2196 -0.6020 0.0000 4 Li :s 0.0079 -0.2377 -1.0034 -0.4566 3.0492 0.9512 0.0000 5 Li :pz -0.0963 0.6300 0.3685 0.0989 0.4027 0.2377 0.0000 6 Li :pz 0.0467 -0.2445 -0.0766 1.1531 0.4148 -1.2958 0.0000 7 Li :pz 0.0376 -0.2251 0.3551 -1.4524 -0.3721 0.4166 -0.0000 8 Li :dxx 0.0023 -0.0118 -0.0221 0.0085 0.0714 0.0807 0.1192 9 Li :dyy 0.0023 -0.0118 -0.0221 0.0085 0.0714 0.0807 -0.1192 10 Li :dzz -0.0054 0.0113 -0.0178 -0.0417 0.1020 -0.0495 -0.0000 11 Li :dxx 0.0005 -0.0133 0.0673 -0.0312 -0.2616 -0.3420 -0.5805 12 Li :dyy 0.0005 -0.0133 0.0673 -0.0312 -0.2616 -0.3420 0.5805 13 Li :dzz 0.0004 -0.0043 0.0202 0.1317 -0.3595 0.3675 0.0000 14 Li :fxxz 0.0029 -0.0053 0.0027 -0.0360 -0.0077 0.0545 0.0236 15 Li :fyyz 0.0029 -0.0053 0.0027 -0.0360 -0.0077 0.0545 -0.0236 16 Li :fzzz 0.0002 -0.0001 0.0013 -0.0355 -0.0012 0.0446 0.0000 17 H :s -0.0037 0.7128 0.1170 0.1888 -0.0736 0.3143 0.0000 18 H :s 0.0231 -0.0731 -0.0056 0.0097 0.0513 -0.2359 0.0000 19 H :s 0.0063 0.0443 0.0435 -0.1709 -0.1709 0.3649 -0.0000 21 H :pz -0.0083 -0.0104 -0.0015 -0.0290 0.0444 -0.0429 0.0000 24 H :dzz -0.0003 0.0015 0.0001 0.0006 -0.0046 0.0159 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0081 0.1420 0.0738 0.0855 0.0000 2 Li :s 0.2077 -0.1746 -0.4334 -0.0549 0.0000 3 Li :s 2.2241 1.9512 -1.8230 1.1978 0.0000 4 Li :s 0.0059 -1.6307 -1.0768 -0.1347 -0.0000 5 Li :pz -1.4194 2.1116 -2.7950 -0.3378 0.0000 6 Li :pz 4.9083 -0.1664 0.4626 1.6235 0.0000 7 Li :pz -0.3512 -0.7410 0.8549 -0.0178 -0.0000 8 Li :dxx 0.0727 -0.1549 -0.1528 -0.3425 0.6178 9 Li :dyy 0.0727 -0.1549 -0.1528 -0.3425 -0.6178 10 Li :dzz -0.1248 -0.4118 -0.1406 0.4177 -0.0000 11 Li :dxx -0.3630 0.3963 0.6134 0.2543 -0.3989 12 Li :dyy -0.3630 0.3963 0.6134 0.2543 0.3989 13 Li :dzz 1.2821 1.4405 -0.4439 0.1358 0.0000 14 Li :fxxz -0.0895 0.1237 -0.1386 -0.0402 -0.2681 15 Li :fyyz -0.0895 0.1237 -0.1386 -0.0402 0.2681 16 Li :fzzz -0.0708 0.0975 -0.1666 -0.0206 -0.0000 17 H :s -0.4330 -0.3189 0.2581 -0.0009 -0.0000 18 H :s 0.5829 0.4911 -0.6674 1.2976 0.0000 19 H :s -4.3533 -3.0095 4.2764 -2.9355 -0.0000 20 H :pz 0.0004 0.0013 0.0309 -0.0254 -0.0000 21 H :pz 0.0008 -0.0829 -0.1009 0.2374 -0.0000 22 H :dxx -0.0184 -0.0182 0.0351 -0.0544 0.0026 23 H :dyy -0.0184 -0.0182 0.0351 -0.0544 -0.0026 24 H :dzz -0.0196 -0.0090 0.0257 -0.0637 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3572 0.3365 0.3474 -3.6467 -0.2385 0.0000 -0.1508 2 Li :px -0.4394 1.5770 -0.0009 4.0889 0.2487 -0.0000 0.1540 3 Li :px 0.9768 -1.2858 -0.2028 0.6305 0.0558 -0.0000 0.0378 4 Li :dxz 0.0185 0.0065 -0.2275 0.1117 -1.0925 0.0000 -0.8735 5 Li :dxz -0.0983 -0.1818 1.1338 -0.0167 0.7657 0.0000 0.5327 6 Li :fxxx 0.0152 -0.0551 0.0049 -0.1947 -0.1145 -0.2041 0.1163 7 Li :fxyy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 0.6124 0.1163 8 Li :fxzz 0.0162 -0.0527 -0.0290 -0.2070 0.4231 0.0000 -0.4960 9 H :px 0.0002 0.0014 0.0101 -0.0014 0.0123 0.0000 -0.0068 10 H :px 0.0070 0.0140 -0.0006 -0.0005 -0.1391 -0.0000 -0.0336 11 H :dxz 0.0006 -0.0004 -0.0077 0.0011 0.0084 -0.0000 -0.0340 Orbital 8 9 10 1 Li :px -5.8754 -0.7161 -0.6457 2 Li :px 1.5939 0.4619 0.4139 3 Li :px 2.6773 0.2562 0.2247 4 Li :dxz 0.0192 -0.8194 -0.3197 5 Li :dxz 0.0110 -0.0377 0.1734 6 Li :fxxx 0.4312 0.0628 0.0226 7 Li :fxyy 0.4312 0.0628 0.0226 8 Li :fxzz 0.4451 -0.5979 -0.0905 9 H :px 0.0040 -0.1309 0.3778 10 H :px -0.0398 1.6861 -0.0077 11 H :dxz 0.0079 -0.0040 -0.9792 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3572 0.3365 0.3474 -3.6467 -0.2385 0.0000 -0.1508 2 Li :py -0.4394 1.5770 -0.0009 4.0889 0.2487 -0.0000 0.1540 3 Li :py 0.9768 -1.2858 -0.2028 0.6305 0.0558 0.0000 0.0378 4 Li :dyz 0.0185 0.0065 -0.2275 0.1117 -1.0925 0.0000 -0.8735 5 Li :dyz -0.0983 -0.1818 1.1338 -0.0167 0.7657 0.0000 0.5327 6 Li :fxxy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 0.6124 0.1163 7 Li :fyyy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 -0.2041 0.1163 8 Li :fyzz 0.0162 -0.0527 -0.0290 -0.2070 0.4231 0.0000 -0.4960 9 H :py 0.0002 0.0014 0.0101 -0.0014 0.0123 0.0000 -0.0068 10 H :py 0.0070 0.0140 -0.0006 -0.0005 -0.1391 -0.0000 -0.0336 11 H :dyz 0.0006 -0.0004 -0.0077 0.0011 0.0084 -0.0000 -0.0340 Orbital 8 9 10 1 Li :py -5.8754 -0.7161 -0.6457 2 Li :py 1.5939 0.4619 0.4139 3 Li :py 2.6773 0.2562 0.2247 4 Li :dyz 0.0192 -0.8194 -0.3197 5 Li :dyz 0.0110 -0.0377 0.1734 6 Li :fxxy 0.4312 0.0628 0.0226 7 Li :fyyy 0.4312 0.0628 0.0226 8 Li :fyzz 0.4451 -0.5979 -0.0905 9 H :py 0.0040 -0.1309 0.3778 10 H :py -0.0398 1.6861 -0.0077 11 H :dyz 0.0079 -0.0040 -0.9792 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2384 -1.2357 -0.7718 -0.0850 2 Li :dxy 1.1611 0.7977 0.4417 0.0118 3 Li :fxyz -0.0472 0.5361 -0.8444 -0.1561 4 H :dxy 0.0012 -0.0053 0.0063 1.0162 Total CPU time used in SIRIUS : 0.23 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:26:01 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4448 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0143221447985056 Iter. 1: Coupled cluster CC2 energy : -8.0143187298121639 Iter. 2: Coupled cluster CC2 energy : -8.0144192677359527 Iter. 3: Coupled cluster CC2 energy : -8.0144250912221633 Iter. 4: Coupled cluster CC2 energy : -8.0144233590784886 Iter. 5: Coupled cluster CC2 energy : -8.0144240212195648 Iter. 6: Coupled cluster CC2 energy : -8.0144241036460642 Iter. 7: Coupled cluster CC2 energy : -8.0144240840477270 Iter. 8: Coupled cluster CC2 energy : -8.0144240850363815 CC2 energy converged to within 0.10D-07 is -8.014424085036 Final 2-norm of the CC vector function: 1.80119482D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9867544337 Total MP2 energy: -8.0143221448 Total CC2 energy: -8.0144240850 +--------------------------------------------+ ! 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: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1427179018 3.8835516606 2 0.2399775263 6.5301206691 3 0.2579967140 7.0204477091 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.871706183195581 @@ 1 2 -7.774446558765185 @@ 1 3 -7.756427371054647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8373 % Double Excitation Contribution : 4.1627 % ||T1||/||T2|| : 4.7982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.912938 | | 1 1 | 2 1 | 2 | | 0.203932 | | 1 1 | 3 1 | 3 | | 0.265248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.091768 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110989 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078078 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.048197 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.071598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4454 % Double Excitation Contribution : 3.5546 % ||T1||/||T2|| : 5.2089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.860214 | | 1 1 | 3 1 | 3 | | -0.460767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056332 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.090713 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.073886 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052411 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.052126 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7624 % Double Excitation Contribution : 4.2376 % ||T1||/||T2|| : 4.7538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.341381 | | 1 1 | 2 1 | 2 | | 0.403687 | | 1 1 | 3 1 | 3 | | 0.806920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041619 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.097882 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.046117 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081213 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.043014 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069362 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.049908 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.068460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195717 Printed all double excitations greater than 0.041171 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1234805133 3.3600756885 2 0.2146508528 5.8409468264 3 0.2550082260 6.9391268156 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.890943571784232 @@ 1 2 -7.799773232242144 @@ 1 3 -7.759415858990421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4869 % Double Excitation Contribution (+/-): 0.0000 % / 0.5131 % ||T1||/||T2|| : 13.9251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.865272 | | 1 1 | 2 1 | 2 | | 0.360245 | | 1 1 | 4 1 | 4 | | 0.236890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.029330 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031239 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.020640 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3201 % Double Excitation Contribution (+/-): 0.0000 % / 0.6799 % ||T1||/||T2|| : 12.0866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.282758 | | 1 1 | 2 1 | 2 | | 0.772465 | | 1 1 | 3 1 | 3 | | -0.477264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047633 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.020082 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.019785 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.018581 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.019103 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.028976 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.017536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9923 % Double Excitation Contribution (+/-): 0.0000 % / 1.0077 % ||T1||/||T2|| : 9.9116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.390597 | | 1 1 | 2 1 | 2 | | 0.289161 | | 1 1 | 3 1 | 3 | | 0.784396 | | 1 1 | 4 1 | 4 | | 0.325141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045365 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.028775 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029292 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042603 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033234 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.021092 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020077 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1784649885 4.8562793703 2 0.2633515777 7.1661609635 3 0.3420485245 9.3076138180 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835959096529828 @@ 2 2 -7.751072507321740 @@ 2 3 -7.672375560558927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2417 % Double Excitation Contribution : 4.7583 % ||T1||/||T2|| : 4.4739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.840518 | | 2 1 | 2 1 | 2 | | 0.470091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089006 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094451 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078762 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049051 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070654 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.052446 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045203 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195184 Printed all double excitations greater than 0.043627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5138 % Double Excitation Contribution : 4.4862 % ||T1||/||T2|| : 4.6142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.489805 | | 2 1 | 2 1 | 2 | | 0.822250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050111 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066858 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.079551 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.084535 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077459 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.045146 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1091 % Double Excitation Contribution : 3.8909 % ||T1||/||T2|| : 4.9700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.067031 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085551 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.070733 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.067091 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.075237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039451 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621578110 4.4125384988 2 0.2563753891 6.9763292149 3 0.3182327176 8.6595527465 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.852266273998113 @@ 2 2 -7.758048695932832 @@ 2 3 -7.696191367446401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3976 % Double Excitation Contribution (+/-): 0.0000 % / 0.6024 % ||T1||/||T2|| : 12.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.774747 | | 2 1 | 2 1 | 2 | | 0.542414 | | 2 1 | 3 1 | 3 | | 0.279358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028337 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034472 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026154 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.020397 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029539 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016196 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0005 % Double Excitation Contribution (+/-): 0.0000 % / 0.9995 % ||T1||/||T2|| : 9.9522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.613090 | | 2 1 | 2 1 | 2 | | 0.723472 | | 2 1 | 3 1 | 3 | | 0.225726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033127 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040084 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028155 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.022395 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027934 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030373 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.034975 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024813 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.026476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2473 % Double Excitation Contribution (+/-): 0.0000 % / 0.7527 % ||T1||/||T2|| : 11.4831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.347457 | | 2 1 | 3 1 | 3 | | 0.917528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022139 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019927 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017866 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035739 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037061 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029142 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017351 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1784649885 4.8562793703 2 0.2633515777 7.1661609635 3 0.3420485245 9.3076138180 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835959096529826 @@ 3 2 -7.751072507321740 @@ 3 3 -7.672375560558929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2417 % Double Excitation Contribution : 4.7583 % ||T1||/||T2|| : 4.4739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.840518 | | 3 1 | 2 1 | 2 | | 0.470091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.089006 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094451 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078762 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.049051 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070654 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.052446 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.045203 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.053734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195184 Printed all double excitations greater than 0.043627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5138 % Double Excitation Contribution : 4.4862 % ||T1||/||T2|| : 4.6142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.489805 | | 3 1 | 2 1 | 2 | | 0.822250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050111 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066858 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.079551 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.084535 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.077459 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.045146 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.073650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1091 % Double Excitation Contribution : 3.8909 % ||T1||/||T2|| : 4.9700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.067031 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.085551 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.070733 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.067091 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.075237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039451 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1621578110 4.4125384988 2 0.2563753891 6.9763292149 3 0.3182327176 8.6595527465 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.852266273998112 @@ 3 2 -7.758048695932831 @@ 3 3 -7.696191367446401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3976 % Double Excitation Contribution (+/-): 0.0000 % / 0.6024 % ||T1||/||T2|| : 12.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.774747 | | 3 1 | 2 1 | 2 | | 0.542414 | | 3 1 | 3 1 | 3 | | 0.279358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.028337 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034472 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026154 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.020397 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029539 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016196 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0005 % Double Excitation Contribution (+/-): 0.0000 % / 0.9995 % ||T1||/||T2|| : 9.9522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.613090 | | 3 1 | 2 1 | 2 | | 0.723472 | | 3 1 | 3 1 | 3 | | 0.225726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033127 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040084 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028155 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.022395 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027934 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.030373 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.034975 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.024813 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.026476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.019995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2473 % Double Excitation Contribution (+/-): 0.0000 % / 0.7527 % ||T1||/||T2|| : 11.4831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.347457 | | 3 1 | 3 1 | 3 | | 0.917528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.022139 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019927 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.017866 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.035739 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.037061 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029142 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.031256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017351 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3369430177 9.1686859122 2 0.6725593522 18.3012709354 3 0.7584734002 20.6391111054 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.677481067309603 @@ 4 2 -7.341864732884451 @@ 4 3 -7.255950684854458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3661 % Double Excitation Contribution : 4.6339 % ||T1||/||T2|| : 4.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.092192 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.098529 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.091384 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.052976 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.078088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0758 % Double Excitation Contribution : 99.9242 % ||T1||/||T2|| : 0.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.027248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005505 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9912 % Double Excitation Contribution : 93.0088 % ||T1||/||T2|| : 0.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.053947 | | 4 1 | 2 1 | 2 | | 0.192432 | | 4 1 | 3 1 | 3 | | 0.173120 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.679421 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.679417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.052882 Printed all double excitations greater than 0.192882 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3377160404 9.1897209296 2 0.6722901446 18.2939454241 3 0.7593897481 20.6640461994 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.676708044622337 @@ 4 2 -7.342133940481533 @@ 4 3 -7.255034336981872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1883 % Double Excitation Contribution (+/-): 0.0000 % / 0.8117 % ||T1||/||T2|| : 11.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.992191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.039175 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.044707 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.037057 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.026547 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.039308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2939 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 1 1 | 1 1 | (-) 1 | 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 : 20.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4037 % Double Excitation Contribution (+/-): 0.0000 % / 95.5963 % ||T1||/||T2|| : 0.2146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.164583 | | 4 1 | 3 1 | 3 | | -0.129961 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.691239 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.691245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.041970 Printed all double excitations greater than 0.195547 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0144240850363815 Iter. 1: Coupled cluster CCSD energy : -8.0198367804070099 Iter. 2: Coupled cluster CCSD energy : -8.0225385128423046 Iter. 3: Coupled cluster CCSD energy : -8.0226222375250096 Iter. 4: Coupled cluster CCSD energy : -8.0226718976449209 Iter. 5: Coupled cluster CCSD energy : -8.0226737115398006 Iter. 6: Coupled cluster CCSD energy : -8.0226735825701532 Iter. 7: Coupled cluster CCSD energy : -8.0226749403034994 Iter. 8: Coupled cluster CCSD energy : -8.0226755758496058 Iter. 9: Coupled cluster CCSD energy : -8.0226754625133765 Iter. 10: Coupled cluster CCSD energy : -8.0226754176051802 Iter. 11: Coupled cluster CCSD energy : -8.0226754107673148 CCSD energy converged to within 0.10D-07 is -8.022675410767 Final 2-norm of the CC vector function: 6.78009107D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9867544337 Total RSTAR energy: -8.0144240850 Total CCSD energy: -8.0226754108 +--------------------------------------------+ ! 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: 417 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 0.1339145962 3.6440015293 2 0.2320265664 6.3137640446 3 0.2520371684 6.8582802250 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.888760814539407 @@ 1 2 -7.790648844390861 @@ 1 3 -7.770638242348982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5542 % Double Excitation Contribution : 9.4458 % ||T1||/||T2|| : 3.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.882380 | | 1 1 | 2 1 | 2 | | 0.210847 | | 1 1 | 3 1 | 3 | | 0.261147 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190320 Printed all double excitations greater than 0.061468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7380 % Double Excitation Contribution : 8.2620 % ||T1||/||T2|| : 3.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.828637 | | 1 1 | 3 1 | 3 | | -0.464767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191560 Printed all double excitations greater than 0.057487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6417 % Double Excitation Contribution : 8.3583 % ||T1||/||T2|| : 3.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.350793 | | 1 1 | 2 1 | 2 | | 0.403693 | | 1 1 | 3 1 | 3 | | 0.776106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105121 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105187 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068168 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063180 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100920 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.076503 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.117743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057821 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1204709698 3.2781818441 2 0.2114519458 5.7539001383 3 0.2494585021 6.7881111457 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.902204441014734 @@ 1 2 -7.811223464996743 @@ 1 3 -7.773216908643126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6878 % Double Excitation Contribution (+/-): 0.0000 % / 1.3122 % ||T1||/||T2|| : 8.6723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872426 | | 1 1 | 2 1 | 2 | | 0.338268 | | 1 1 | 3 1 | 3 | | 0.207770 | | 1 1 | 4 1 | 4 | | 0.219184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4109 % Double Excitation Contribution (+/-): 0.0000 % / 1.5891 % ||T1||/||T2|| : 7.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.225741 | | 1 1 | 2 1 | 2 | | 0.784895 | | 1 1 | 3 1 | 3 | | -0.482235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8236 % Double Excitation Contribution (+/-): 0.0000 % / 2.1764 % ||T1||/||T2|| : 6.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.391954 | | 1 1 | 2 1 | 2 | | 0.318777 | | 1 1 | 3 1 | 3 | | 0.779187 | | 1 1 | 4 1 | 4 | | 0.295604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050369 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041308 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.040090 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033497 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057232 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051217 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.037307 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197812 Printed all double excitations greater than 0.029505 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1699052231 4.6233563058 2 0.2565844161 6.9820171277 3 0.3330090062 9.0616360131 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.852770187640885 @@ 2 2 -7.766090994706262 @@ 2 3 -7.689666404566470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2039 % Double Excitation Contribution : 9.7961 % ||T1||/||T2|| : 3.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.806761 | | 2 1 | 2 1 | 2 | | 0.472440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0035 % Double Excitation Contribution : 8.9965 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.501580 | | 2 1 | 2 1 | 2 | | 0.786713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9187 % Double Excitation Contribution : 9.0813 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.936307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060270 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1564473231 4.2571482175 2 0.2509020581 6.8273923031 3 0.3120742755 8.4919730126 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.866228087665672 @@ 2 2 -7.771773352629165 @@ 2 3 -7.710601135269257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1999 % Double Excitation Contribution (+/-): 0.0000 % / 1.8001 % ||T1||/||T2|| : 7.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.773287 | | 2 1 | 2 1 | 2 | | 0.541273 | | 2 1 | 3 1 | 3 | | 0.265806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8445 % Double Excitation Contribution (+/-): 0.0000 % / 2.1555 % ||T1||/||T2|| : 6.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.604607 | | 2 1 | 2 1 | 2 | | 0.727303 | | 2 1 | 3 1 | 3 | | 0.207832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0315 % Double Excitation Contribution (+/-): 0.0000 % / 1.9685 % ||T1||/||T2|| : 7.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.314561 | | 2 1 | 3 1 | 3 | | 0.923219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028061 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1699052231 4.6233563058 2 0.2565844161 6.9820171277 3 0.3330090062 9.0616360131 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.852770187640884 @@ 3 2 -7.766090994706266 @@ 3 3 -7.689666404566468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2039 % Double Excitation Contribution : 9.7961 % ||T1||/||T2|| : 3.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.806761 | | 3 1 | 2 1 | 2 | | 0.472440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0035 % Double Excitation Contribution : 8.9965 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.501580 | | 3 1 | 2 1 | 2 | | 0.786713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9187 % Double Excitation Contribution : 9.0813 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.936307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060270 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1564473231 4.2571482175 2 0.2509020581 6.8273923031 3 0.3120742755 8.4919730126 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.866228087665670 @@ 3 2 -7.771773352629168 @@ 3 3 -7.710601135269258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1999 % Double Excitation Contribution (+/-): 0.0000 % / 1.8001 % ||T1||/||T2|| : 7.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.773287 | | 3 1 | 2 1 | 2 | | 0.541273 | | 3 1 | 3 1 | 3 | | 0.265806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8445 % Double Excitation Contribution (+/-): 0.0000 % / 2.1555 % ||T1||/||T2|| : 6.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.604607 | | 3 1 | 2 1 | 2 | | 0.727303 | | 3 1 | 3 1 | 3 | | 0.207832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0315 % Double Excitation Contribution (+/-): 0.0000 % / 1.9685 % ||T1||/||T2|| : 7.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.314561 | | 3 1 | 3 1 | 3 | | 0.923219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028061 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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 0.3290616478 8.9542229280 2 0.5693009427 15.4914666828 3 0.6883872891 18.7319710076 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.693613762932303 @@ 4 2 -7.453374468070603 @@ 4 3 -7.334288121715828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6179 % Double Excitation Contribution : 9.3821 % ||T1||/||T2|| : 3.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.948742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2691 % Double Excitation Contribution : 98.7309 % ||T1||/||T2|| : 0.1134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.029665 | | 4 1 | 3 1 | 3 | | -0.107863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9084 Printed all single excitations greater than 0.022531 Printed all double excitations greater than 0.198727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4721 % Double Excitation Contribution : 96.5279 % ||T1||/||T2|| : 0.1897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.057477 | | 4 1 | 3 1 | 3 | | -0.175605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.521669 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.510499 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.303651 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.303652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8668 Printed all single excitations greater than 0.037267 Printed all double excitations greater than 0.196497 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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 0.3289466487 8.9510936419 2 0.5621282556 15.2962879372 3 0.6702195679 18.2376021666 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.693728762083786 @@ 4 2 -7.460547155212654 @@ 4 3 -7.352455842887835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7476 % Double Excitation Contribution (+/-): 0.0000 % / 2.2524 % ||T1||/||T2|| : 6.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2963 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 1 1 | 1 1 | (-) 1 | -0.404273 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5472 % Double Excitation Contribution (+/-): 0.0000 % / 99.4528 % ||T1||/||T2|| : 0.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.016886 | | 4 1 | 2 1 | 2 | | -0.051084 | | 4 1 | 3 1 | 3 | | -0.050758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.518776 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.364942 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.224817 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.518776 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.364942 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.224817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.014795 Printed all double excitations greater than 0.199452 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0226754107673148 Iter. 1: Coupled cluster CC3 energy : -8.0226754183726943 CC3 energy converged to within 0.10D-07 is -8.022675418373 Final 2-norm of the CC vector function: 2.46966752D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9867544337 Total RSTAR energy: -8.0226754108 Total CC3 energy: -8.0226754184 +--------------------------------------------+ ! 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: 417 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= 0.252037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1339146115 3.6440019460 2 0.2320265659 6.3137640310 3 0.2520371725 6.8582803369 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.888760806832263 @@ 1 2 -7.790648852496857 @@ 1 3 -7.770638245841222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5542 % Double Excitation Contribution : 9.4458 % ||T1||/||T2|| : 3.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.882380 | | 1 1 | 2 1 | 2 | | 0.210847 | | 1 1 | 3 1 | 3 | | 0.261148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190320 Printed all double excitations greater than 0.061468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7380 % Double Excitation Contribution : 8.2620 % ||T1||/||T2|| : 3.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.828636 | | 1 1 | 3 1 | 3 | | -0.464767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191560 Printed all double excitations greater than 0.057487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6417 % Double Excitation Contribution : 8.3583 % ||T1||/||T2|| : 3.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.350793 | | 1 1 | 2 1 | 2 | | 0.403693 | | 1 1 | 3 1 | 3 | | 0.776106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105121 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105187 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068168 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063180 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100920 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.076503 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.117743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057821 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= 0.252037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133915 3.644002 2 0.232027 6.313764 3 0.252037 6.858280 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 -7.770638245841221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5542 % Double Excitation Contribution : 9.4458 % ||T1||/||T2|| : 3.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.882380 | | 1 1 | 2 1 | 2 | | 0.210847 | | 1 1 | 3 1 | 3 | | 0.261148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190320 Printed all double excitations greater than 0.061468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7380 % Double Excitation Contribution : 8.2620 % ||T1||/||T2|| : 3.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.828636 | | 1 1 | 3 1 | 3 | | -0.464767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191560 Printed all double excitations greater than 0.057487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6417 % Double Excitation Contribution : 8.3583 % ||T1||/||T2|| : 3.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.350793 | | 1 1 | 2 1 | 2 | | 0.403693 | | 1 1 | 3 1 | 3 | | 0.776106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105121 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105187 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068168 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.063180 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.100920 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.076503 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.117743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057821 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= 0.232027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133915 3.644002 2 0.232027 6.313764 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 -7.790648852496857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5542 % Double Excitation Contribution : 9.4458 % ||T1||/||T2|| : 3.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.882380 | | 1 1 | 2 1 | 2 | | 0.210847 | | 1 1 | 3 1 | 3 | | 0.261148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190320 Printed all double excitations greater than 0.061468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7380 % Double Excitation Contribution : 8.2620 % ||T1||/||T2|| : 3.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.828636 | | 1 1 | 3 1 | 3 | | -0.464767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083091 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.119203 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.086985 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090994 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.092518 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.111944 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.066463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.191560 Printed all double excitations greater than 0.057487 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133915 3.644002 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.888760806832263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5542 % Double Excitation Contribution : 9.4458 % ||T1||/||T2|| : 3.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.882380 | | 1 1 | 2 1 | 2 | | 0.210847 | | 1 1 | 3 1 | 3 | | 0.261148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108233 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.151522 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128882 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.086648 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.131380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.190320 Printed all double excitations greater than 0.061468 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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= 0.249459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1204709648 3.2781817087 2 0.2114519587 5.7539004897 3 0.2494585080 6.7881113051 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.902204453595474 @@ 1 2 -7.811223459688013 @@ 1 3 -7.773216910392447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6878 % Double Excitation Contribution (+/-): 0.0000 % / 1.3122 % ||T1||/||T2|| : 8.6723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872426 | | 1 1 | 2 1 | 2 | | 0.338268 | | 1 1 | 3 1 | 3 | | 0.207770 | | 1 1 | 4 1 | 4 | | 0.219184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4109 % Double Excitation Contribution (+/-): 0.0000 % / 1.5891 % ||T1||/||T2|| : 7.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.225741 | | 1 1 | 2 1 | 2 | | 0.784895 | | 1 1 | 3 1 | 3 | | -0.482235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8236 % Double Excitation Contribution (+/-): 0.0000 % / 2.1764 % ||T1||/||T2|| : 6.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.391954 | | 1 1 | 2 1 | 2 | | 0.318777 | | 1 1 | 3 1 | 3 | | 0.779187 | | 1 1 | 4 1 | 4 | | 0.295604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050369 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041308 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.040090 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033497 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057232 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051217 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.037307 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197812 Printed all double excitations greater than 0.029505 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= 0.249459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120471 3.278182 2 0.211452 5.753900 3 0.249459 6.788111 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 -7.773216910392446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6878 % Double Excitation Contribution (+/-): 0.0000 % / 1.3122 % ||T1||/||T2|| : 8.6723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872426 | | 1 1 | 2 1 | 2 | | 0.338268 | | 1 1 | 3 1 | 3 | | 0.207770 | | 1 1 | 4 1 | 4 | | 0.219184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4109 % Double Excitation Contribution (+/-): 0.0000 % / 1.5891 % ||T1||/||T2|| : 7.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.225741 | | 1 1 | 2 1 | 2 | | 0.784895 | | 1 1 | 3 1 | 3 | | -0.482235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8236 % Double Excitation Contribution (+/-): 0.0000 % / 2.1764 % ||T1||/||T2|| : 6.7043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.391954 | | 1 1 | 2 1 | 2 | | 0.318777 | | 1 1 | 3 1 | 3 | | 0.779187 | | 1 1 | 4 1 | 4 | | 0.295604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050369 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041308 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.040090 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.033497 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.057232 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.051217 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.037307 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197812 Printed all double excitations greater than 0.029505 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= 0.211452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120471 3.278182 2 0.211452 5.753900 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.811223459688013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6878 % Double Excitation Contribution (+/-): 0.0000 % / 1.3122 % ||T1||/||T2|| : 8.6723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872426 | | 1 1 | 2 1 | 2 | | 0.338268 | | 1 1 | 3 1 | 3 | | 0.207770 | | 1 1 | 4 1 | 4 | | 0.219184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4109 % Double Excitation Contribution (+/-): 0.0000 % / 1.5891 % ||T1||/||T2|| : 7.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.225741 | | 1 1 | 2 1 | 2 | | 0.784895 | | 1 1 | 3 1 | 3 | | -0.482235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061771 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029974 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033442 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028397 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.048525 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.026864 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.032852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025212 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120471 3.278182 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.902204453595474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6878 % Double Excitation Contribution (+/-): 0.0000 % / 1.3122 % ||T1||/||T2|| : 8.6723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.872426 | | 1 1 | 2 1 | 2 | | 0.338268 | | 1 1 | 3 1 | 3 | | 0.207770 | | 1 1 | 4 1 | 4 | | 0.219184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041255 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.045557 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.035641 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.060687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022910 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.333009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1699052268 4.6233564063 2 0.2565844196 6.9820172231 3 0.3330090087 9.0616360824 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.852770191552212 @@ 2 2 -7.766090998805292 @@ 2 3 -7.689666409625339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2039 % Double Excitation Contribution : 9.7961 % ||T1||/||T2|| : 3.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.806761 | | 2 1 | 2 1 | 2 | | 0.472440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0035 % Double Excitation Contribution : 8.9965 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.501580 | | 2 1 | 2 1 | 2 | | 0.786713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9187 % Double Excitation Contribution : 9.0813 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.936307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060270 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= 0.333009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169905 4.623356 2 0.256584 6.982017 3 0.333009 9.061636 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 -7.689666409625339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2039 % Double Excitation Contribution : 9.7961 % ||T1||/||T2|| : 3.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.806761 | | 2 1 | 2 1 | 2 | | 0.472440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0035 % Double Excitation Contribution : 8.9965 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.501580 | | 2 1 | 2 1 | 2 | | 0.786713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9187 % Double Excitation Contribution : 9.0813 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.936307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060270 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= 0.256584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169905 4.623356 2 0.256584 6.982017 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.766090998805292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2039 % Double Excitation Contribution : 9.7961 % ||T1||/||T2|| : 3.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.806761 | | 2 1 | 2 1 | 2 | | 0.472440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0035 % Double Excitation Contribution : 8.9965 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.501580 | | 2 1 | 2 1 | 2 | | 0.786713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059988 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169905 4.623356 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.852770191552212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2039 % Double Excitation Contribution : 9.7961 % ||T1||/||T2|| : 3.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.806761 | | 2 1 | 2 1 | 2 | | 0.472440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062597 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.312074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1564473293 4.2571483857 2 0.2509020640 6.8273924636 3 0.3120742836 8.4919732344 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.866228089089431 @@ 2 2 -7.771773354334700 @@ 2 3 -7.710601134724154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1999 % Double Excitation Contribution (+/-): 0.0000 % / 1.8001 % ||T1||/||T2|| : 7.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.773287 | | 2 1 | 2 1 | 2 | | 0.541273 | | 2 1 | 3 1 | 3 | | 0.265806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8445 % Double Excitation Contribution (+/-): 0.0000 % / 2.1555 % ||T1||/||T2|| : 6.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.604607 | | 2 1 | 2 1 | 2 | | 0.727303 | | 2 1 | 3 1 | 3 | | 0.207832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0315 % Double Excitation Contribution (+/-): 0.0000 % / 1.9685 % ||T1||/||T2|| : 7.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.314561 | | 2 1 | 3 1 | 3 | | 0.923219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028061 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= 0.312074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156447 4.257148 2 0.250902 6.827392 3 0.312074 8.491973 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 -7.710601134724154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1999 % Double Excitation Contribution (+/-): 0.0000 % / 1.8001 % ||T1||/||T2|| : 7.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.773287 | | 2 1 | 2 1 | 2 | | 0.541273 | | 2 1 | 3 1 | 3 | | 0.265806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8445 % Double Excitation Contribution (+/-): 0.0000 % / 2.1555 % ||T1||/||T2|| : 6.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.604607 | | 2 1 | 2 1 | 2 | | 0.727303 | | 2 1 | 3 1 | 3 | | 0.207832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0315 % Double Excitation Contribution (+/-): 0.0000 % / 1.9685 % ||T1||/||T2|| : 7.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.314561 | | 2 1 | 3 1 | 3 | | 0.923219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028061 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= 0.250902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156447 4.257148 2 0.250902 6.827392 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.771773354334700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1999 % Double Excitation Contribution (+/-): 0.0000 % / 1.8001 % ||T1||/||T2|| : 7.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.773287 | | 2 1 | 2 1 | 2 | | 0.541273 | | 2 1 | 3 1 | 3 | | 0.265806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8445 % Double Excitation Contribution (+/-): 0.0000 % / 2.1555 % ||T1||/||T2|| : 6.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.604607 | | 2 1 | 2 1 | 2 | | 0.727303 | | 2 1 | 3 1 | 3 | | 0.207832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029363 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156447 4.257148 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.866228089089431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1999 % Double Excitation Contribution (+/-): 0.0000 % / 1.8001 % ||T1||/||T2|| : 7.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.773287 | | 2 1 | 2 1 | 2 | | 0.541273 | | 2 1 | 3 1 | 3 | | 0.265806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.333009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1699052268 4.6233564063 2 0.2565844196 6.9820172231 3 0.3330090087 9.0616360824 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.852770191552212 @@ 3 2 -7.766090998805292 @@ 3 3 -7.689666409625338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2039 % Double Excitation Contribution : 9.7961 % ||T1||/||T2|| : 3.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.806761 | | 3 1 | 2 1 | 2 | | 0.472440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0035 % Double Excitation Contribution : 8.9965 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.501580 | | 3 1 | 2 1 | 2 | | 0.786713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9187 % Double Excitation Contribution : 9.0813 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.936307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060270 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= 0.333009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169905 4.623356 2 0.256584 6.982017 3 0.333009 9.061636 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 -7.689666409625338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2039 % Double Excitation Contribution : 9.7961 % ||T1||/||T2|| : 3.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.806761 | | 3 1 | 2 1 | 2 | | 0.472440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0035 % Double Excitation Contribution : 8.9965 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.501580 | | 3 1 | 2 1 | 2 | | 0.786713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9187 % Double Excitation Contribution : 9.0813 % ||T1||/||T2|| : 3.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.936307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.103274 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.135018 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.117470 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.108418 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.138075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190703 Printed all double excitations greater than 0.060270 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= 0.256584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169905 4.623356 2 0.256584 6.982017 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.766090998805292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2039 % Double Excitation Contribution : 9.7961 % ||T1||/||T2|| : 3.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.806761 | | 3 1 | 2 1 | 2 | | 0.472440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0035 % Double Excitation Contribution : 8.9965 % ||T1||/||T2|| : 3.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.501580 | | 3 1 | 2 1 | 2 | | 0.786713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076229 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071031 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.099727 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.110782 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.110968 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.075070 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.120936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190791 Printed all double excitations greater than 0.059988 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169905 4.623356 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.852770191552212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2039 % Double Excitation Contribution : 9.7961 % ||T1||/||T2|| : 3.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.806761 | | 3 1 | 2 1 | 2 | | 0.472440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104017 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120028 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.109702 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.081461 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.122431 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.067886 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.071141 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.076416 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.075285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.189951 Printed all double excitations greater than 0.062597 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.312074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1564473293 4.2571483857 2 0.2509020640 6.8273924636 3 0.3120742836 8.4919732344 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.866228089089431 @@ 3 2 -7.771773354334701 @@ 3 3 -7.710601134724154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1999 % Double Excitation Contribution (+/-): 0.0000 % / 1.8001 % ||T1||/||T2|| : 7.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.773287 | | 3 1 | 2 1 | 2 | | 0.541273 | | 3 1 | 3 1 | 3 | | 0.265806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8445 % Double Excitation Contribution (+/-): 0.0000 % / 2.1555 % ||T1||/||T2|| : 6.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.604607 | | 3 1 | 2 1 | 2 | | 0.727303 | | 3 1 | 3 1 | 3 | | 0.207832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0315 % Double Excitation Contribution (+/-): 0.0000 % / 1.9685 % ||T1||/||T2|| : 7.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.314561 | | 3 1 | 3 1 | 3 | | 0.923219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028061 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= 0.312074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156447 4.257148 2 0.250902 6.827392 3 0.312074 8.491973 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 -7.710601134724154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1999 % Double Excitation Contribution (+/-): 0.0000 % / 1.8001 % ||T1||/||T2|| : 7.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.773287 | | 3 1 | 2 1 | 2 | | 0.541273 | | 3 1 | 3 1 | 3 | | 0.265806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8445 % Double Excitation Contribution (+/-): 0.0000 % / 2.1555 % ||T1||/||T2|| : 6.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.604607 | | 3 1 | 2 1 | 2 | | 0.727303 | | 3 1 | 3 1 | 3 | | 0.207832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0315 % Double Excitation Contribution (+/-): 0.0000 % / 1.9685 % ||T1||/||T2|| : 7.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.314561 | | 3 1 | 3 1 | 3 | | 0.923219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030483 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.055091 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.059030 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.049786 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.034440 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.058140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028061 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= 0.250902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156447 4.257148 2 0.250902 6.827392 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.771773354334701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1999 % Double Excitation Contribution (+/-): 0.0000 % / 1.8001 % ||T1||/||T2|| : 7.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.773287 | | 3 1 | 2 1 | 2 | | 0.541273 | | 3 1 | 3 1 | 3 | | 0.265806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8445 % Double Excitation Contribution (+/-): 0.0000 % / 2.1555 % ||T1||/||T2|| : 6.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.604607 | | 3 1 | 2 1 | 2 | | 0.727303 | | 3 1 | 3 1 | 3 | | 0.207832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037380 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046338 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038443 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.033723 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047320 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.042024 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.049796 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.042529 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.032864 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.049574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029363 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156447 4.257148 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.866228089089431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1999 % Double Excitation Contribution (+/-): 0.0000 % / 1.8001 % ||T1||/||T2|| : 7.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.773287 | | 3 1 | 2 1 | 2 | | 0.541273 | | 3 1 | 3 1 | 3 | | 0.265806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.042996 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051606 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045117 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.035575 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.054135 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027637 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031955 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030642 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026833 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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= 0.688387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3290616513 8.9542230211 2 0.5693009502 15.4914668883 3 0.6883872965 18.7319712091 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.693613767117244 @@ 4 2 -7.453374468123636 @@ 4 3 -7.334288121917461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6179 % Double Excitation Contribution : 9.3821 % ||T1||/||T2|| : 3.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.948742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2691 % Double Excitation Contribution : 98.7309 % ||T1||/||T2|| : 0.1134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.029665 | | 4 1 | 3 1 | 3 | | -0.107863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9084 Printed all single excitations greater than 0.022531 Printed all double excitations greater than 0.198727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4721 % Double Excitation Contribution : 96.5279 % ||T1||/||T2|| : 0.1897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.057477 | | 4 1 | 3 1 | 3 | | -0.175605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.521669 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.510499 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.303651 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.303652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8668 Printed all single excitations greater than 0.037267 Printed all double excitations greater than 0.196497 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= 0.688387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329062 8.954223 2 0.569301 15.491467 3 0.688387 18.731971 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.334288121917460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6179 % Double Excitation Contribution : 9.3821 % ||T1||/||T2|| : 3.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.948742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2691 % Double Excitation Contribution : 98.7309 % ||T1||/||T2|| : 0.1134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.029665 | | 4 1 | 3 1 | 3 | | -0.107863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9084 Printed all single excitations greater than 0.022531 Printed all double excitations greater than 0.198727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4721 % Double Excitation Contribution : 96.5279 % ||T1||/||T2|| : 0.1897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.057477 | | 4 1 | 3 1 | 3 | | -0.175605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.521669 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.510499 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.303651 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.303652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8668 Printed all single excitations greater than 0.037267 Printed all double excitations greater than 0.196497 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= 0.569301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329062 8.954223 2 0.569301 15.491467 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.453374468123636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6179 % Double Excitation Contribution : 9.3821 % ||T1||/||T2|| : 3.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.948742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2691 % Double Excitation Contribution : 98.7309 % ||T1||/||T2|| : 0.1134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.029665 | | 4 1 | 3 1 | 3 | | -0.107863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.401066 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372984 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.292692 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372984 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.290413 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.242873 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.292692 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.242873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9084 Printed all single excitations greater than 0.022531 Printed all double excitations greater than 0.198727 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329062 8.954223 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.693613767117244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6179 % Double Excitation Contribution : 9.3821 % ||T1||/||T2|| : 3.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.948742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.115681 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.135185 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.124044 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.092596 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.140130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061260 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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= 0.670220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3289466556 8.9510938306 2 0.5621282632 15.2962881441 3 0.6702195755 18.2376023741 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.693728762756352 @@ 4 2 -7.460547155212618 @@ 4 3 -7.352455842867565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7476 % Double Excitation Contribution (+/-): 0.0000 % / 2.2524 % ||T1||/||T2|| : 6.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2963 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 1 1 | 1 1 | (-) 1 | -0.404273 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5472 % Double Excitation Contribution (+/-): 0.0000 % / 99.4528 % ||T1||/||T2|| : 0.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.016886 | | 4 1 | 2 1 | 2 | | -0.051084 | | 4 1 | 3 1 | 3 | | -0.050758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.518776 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.364942 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.224817 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.518776 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.364942 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.224817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.014795 Printed all double excitations greater than 0.199452 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= 0.670220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328947 8.951094 2 0.562128 15.296288 3 0.670220 18.237602 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.352455842867565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7476 % Double Excitation Contribution (+/-): 0.0000 % / 2.2524 % ||T1||/||T2|| : 6.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2963 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 1 1 | 1 1 | (-) 1 | -0.404273 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5472 % Double Excitation Contribution (+/-): 0.0000 % / 99.4528 % ||T1||/||T2|| : 0.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.016886 | | 4 1 | 2 1 | 2 | | -0.051084 | | 4 1 | 3 1 | 3 | | -0.050758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.518776 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.364942 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.224817 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.518776 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.364942 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.224817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.014795 Printed all double excitations greater than 0.199452 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= 0.562128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328947 8.951094 2 0.562128 15.296288 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.460547155212617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7476 % Double Excitation Contribution (+/-): 0.0000 % / 2.2524 % ||T1||/||T2|| : 6.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2963 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 1 1 | 1 1 | (-) 1 | -0.404273 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377620 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.305897 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377620 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.302891 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.260131 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.305897 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.260131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 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= 0.328947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328947 8.951094 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.693728762756353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7476 % Double Excitation Contribution (+/-): 0.0000 % / 2.2524 % ||T1||/||T2|| : 6.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.984991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.059062 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069277 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.062687 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.047621 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.072588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030016 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9867544337 Total MP2 energy: -8.0143221448 Total CC2 energy: -8.0144240850 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1427179 | 3.88355 | 31322.959 | 95.84 | | ^1A1 | 2 | 0.2399775 | 6.53012 | 52668.979 | 96.45 | | ^1A1 | 3 | 0.2579967 | 7.02045 | 56623.733 | 95.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1234805 | 3.36008 | 27100.840 | 99.49 | | ^3A1 | 2 | 0.2146509 | 5.84095 | 47110.416 | 99.32 | | ^3A1 | 3 | 0.2550082 | 6.93913 | 55967.836 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1784650 | 4.85628 | 39168.537 | 95.24 | | ^1B1 | 2 | 0.2633516 | 7.16616 | 57798.990 | 95.51 | | ^1B1 | 3 | 0.3420485 | 9.30761 | 75070.973 | 96.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1621578 | 4.41254 | 35589.525 | 99.40 | | ^3B1 | 2 | 0.2563754 | 6.97633 | 56267.893 | 99.00 | | ^3B1 | 3 | 0.3182327 | 8.65955 | 69844.008 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1784650 | 4.85628 | 39168.537 | 95.24 | | ^1B2 | 2 | 0.2633516 | 7.16616 | 57798.990 | 95.51 | | ^1B2 | 3 | 0.3420485 | 9.30761 | 75070.973 | 96.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1621578 | 4.41254 | 35589.525 | 99.40 | | ^3B2 | 2 | 0.2563754 | 6.97633 | 56267.893 | 99.00 | | ^3B2 | 3 | 0.3182327 | 8.65955 | 69844.008 | 99.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3369430 | 9.16869 | 73950.444 | 95.37 | | ^1A2 | 2 | 0.6725594 | 18.30127 | 147609.715 | 0.08 | | ^1A2 | 3 | 0.7584734 | 20.63911 | 166465.668 | 6.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3377160 | 9.18972 | 74120.103 | 99.19 | | ^3A2 | 2 | 0.6722901 | 18.29395 | 147550.630 | 0.00 | | ^3A2 | 3 | 0.7593897 | 20.66405 | 166666.783 | 4.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8717061832 2 ^1A1 -7.7744465588 3 ^1A1 -7.7564273711 1 ^3A1 -7.8909435718 2 ^3A1 -7.7997732322 3 ^3A1 -7.7594158590 1 ^1B1 -7.8359590965 2 ^1B1 -7.7510725073 3 ^1B1 -7.6723755606 1 ^3B1 -7.8522662740 2 ^3B1 -7.7580486959 3 ^3B1 -7.6961913674 1 ^1B2 -7.8359590965 2 ^1B2 -7.7510725073 3 ^1B2 -7.6723755606 1 ^3B2 -7.8522662740 2 ^3B2 -7.7580486959 3 ^3B2 -7.6961913674 1 ^1A2 -7.6774810673 2 ^1A2 -7.3418647329 3 ^1A2 -7.2559506849 1 ^3A2 -7.6767080446 2 ^3A2 -7.3421339405 3 ^3A2 -7.2550343370 Total SCF energy: -7.9867544337 Total RSTAR energy: -8.0144240850 Total CCSD energy: -8.0226754108 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1339146 | 3.64400 | 29390.856 | 90.55 | | ^1A1 | 2 | 0.2320266 | 6.31376 | 50923.945 | 91.74 | | ^1A1 | 3 | 0.2520372 | 6.85828 | 55315.764 | 91.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1204710 | 3.27818 | 26440.321 | 98.69 | | ^3A1 | 2 | 0.2114519 | 5.75390 | 46408.337 | 98.41 | | ^3A1 | 3 | 0.2494585 | 6.78811 | 54749.812 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1699052 | 4.62336 | 37289.886 | 90.20 | | ^1B1 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 | | ^1B1 | 3 | 0.3330090 | 9.06164 | 73087.028 | 90.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1564473 | 4.25715 | 34336.218 | 98.20 | | ^3B1 | 2 | 0.2509021 | 6.82739 | 55066.636 | 97.84 | | ^3B1 | 3 | 0.3120743 | 8.49197 | 68492.386 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1699052 | 4.62336 | 37289.886 | 90.20 | | ^1B2 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 | | ^1B2 | 3 | 0.3330090 | 9.06164 | 73087.028 | 90.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1564473 | 4.25715 | 34336.218 | 98.20 | | ^3B2 | 2 | 0.2509021 | 6.82739 | 55066.636 | 97.84 | | ^3B2 | 3 | 0.3120743 | 8.49197 | 68492.386 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3290616 | 8.95422 | 72220.683 | 90.62 | | ^1A2 | 2 | 0.5693009 | 15.49147 | 124947.113 | 1.27 | | ^1A2 | 3 | 0.6883873 | 18.73197 | 151083.545 | 3.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3289466 | 8.95109 | 72195.444 | 97.75 | | ^3A2 | 2 | 0.5621283 | 15.29629 | 123372.891 | 0.00 | | ^3A2 | 3 | 0.6702196 | 18.23760 | 147096.191 | 0.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8887608145 2 ^1A1 -7.7906488444 3 ^1A1 -7.7706382423 1 ^3A1 -7.9022044410 2 ^3A1 -7.8112234650 3 ^3A1 -7.7732169086 1 ^1B1 -7.8527701876 2 ^1B1 -7.7660909947 3 ^1B1 -7.6896664046 1 ^3B1 -7.8662280877 2 ^3B1 -7.7717733526 3 ^3B1 -7.7106011353 1 ^1B2 -7.8527701876 2 ^1B2 -7.7660909947 3 ^1B2 -7.6896664046 1 ^3B2 -7.8662280877 2 ^3B2 -7.7717733526 3 ^3B2 -7.7106011353 1 ^1A2 -7.6936137629 2 ^1A2 -7.4533744681 3 ^1A2 -7.3342881217 1 ^3A2 -7.6937287621 2 ^3A2 -7.4605471552 3 ^3A2 -7.3524558429 Total SCF energy: -7.9867544337 Total RSTAR energy: -8.0226754108 Total CC3 energy: -8.0226754184 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1339146 | 3.64400 | 29390.860 | 90.55 | | ^1A1 | 2 | 0.2320266 | 6.31376 | 50923.945 | 91.74 | | ^1A1 | 3 | 0.2520372 | 6.85828 | 55315.765 | 91.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1204710 | 3.27818 | 26440.320 | 98.69 | | ^3A1 | 2 | 0.2114520 | 5.75390 | 46408.340 | 98.41 | | ^3A1 | 3 | 0.2494585 | 6.78811 | 54749.814 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1699052 | 4.62336 | 37289.887 | 90.20 | | ^1B1 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 | | ^1B1 | 3 | 0.3330090 | 9.06164 | 73087.029 | 90.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1564473 | 4.25715 | 34336.220 | 98.20 | | ^3B1 | 2 | 0.2509021 | 6.82739 | 55066.638 | 97.84 | | ^3B1 | 3 | 0.3120743 | 8.49197 | 68492.388 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1699052 | 4.62336 | 37289.887 | 90.20 | | ^1B2 | 2 | 0.2565844 | 6.98202 | 56313.770 | 91.00 | | ^1B2 | 3 | 0.3330090 | 9.06164 | 73087.029 | 90.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1564473 | 4.25715 | 34336.220 | 98.20 | | ^3B2 | 2 | 0.2509021 | 6.82739 | 55066.638 | 97.84 | | ^3B2 | 3 | 0.3120743 | 8.49197 | 68492.388 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3290617 | 8.95422 | 72220.684 | 90.62 | | ^1A2 | 2 | 0.5693010 | 15.49147 | 124947.115 | 1.27 | | ^1A2 | 3 | 0.6883873 | 18.73197 | 151083.547 | 3.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3289467 | 8.95109 | 72195.445 | 97.75 | | ^3A2 | 2 | 0.5621283 | 15.29629 | 123372.892 | 0.00 | | ^3A2 | 3 | 0.6702196 | 18.23760 | 147096.193 | 0.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8887608068 2 ^1A1 -7.7906488525 3 ^1A1 -7.7706382458 1 ^3A1 -7.9022044536 2 ^3A1 -7.8112234597 3 ^3A1 -7.7732169104 1 ^1B1 -7.8527701916 2 ^1B1 -7.7660909988 3 ^1B1 -7.6896664096 1 ^3B1 -7.8662280891 2 ^3B1 -7.7717733543 3 ^3B1 -7.7106011347 1 ^1B2 -7.8527701916 2 ^1B2 -7.7660909988 3 ^1B2 -7.6896664096 1 ^3B2 -7.8662280891 2 ^3B2 -7.7717733543 3 ^3B2 -7.7106011347 1 ^1A2 -7.6936137671 2 ^1A2 -7.4533744681 3 ^1A2 -7.3342881219 1 ^3A2 -7.6937287628 2 ^3A2 -7.4605471552 3 ^3A2 -7.3524558429 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 286.356 44.899 Date and time (Linux) : Wed Oct 9 17:26:46 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 47 seconds Total wall time used in DALTON: 45.01 seconds Date and time (Linux) : Wed Oct 9 17:26:46 2019 Host name : nazare079.cluster