************************************************************************ *************** 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 17:25:57 2019 Host name : nazare063.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 2.300 ******************************************************************* *********** 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 -0.28888916 Isotope 1 1 : 0.00000000 0.00000000 2.01111084 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 -0.2888891589 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.305423 0.000000 1.000000 0.000000 IC 1.305423 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 387138.14 MHz ( 12.913538 cm-1) @ Nuclear repulsion energy : 1.304347826087 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 1.14444336 2.90888470 9.70299492 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 0.29 seconds Total CPU time used in HERMIT: 0.31 seconds Total wall time used in HERMIT: 0.08 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 -2.498994 -0.574880 -0.164311 -0.065815 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 17:25:57 2019 Host name : nazare063.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 -7.92320822541 6.94D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.942510 @ MULPOP Li 0.61; H -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.95401583286 1.42D-01 -3.08D-02 2 0 0 0 Virial theorem: -V/T = 1.967531 @ MULPOP Li 0.32; H -0.32; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.95660086236 2.76D-02 -2.59D-03 2 0 0 0 Virial theorem: -V/T = 1.971146 @ MULPOP Li 0.23; H -0.23; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.95680378080 6.07D-03 -2.03D-04 2 0 0 0 Virial theorem: -V/T = 1.971551 @ MULPOP Li 0.21; H -0.21; ----------------------------------------------------------------------------- @ 5 -7.95682231568 1.42D-03 -1.85D-05 2 0 0 0 Virial theorem: -V/T = 1.971595 @ MULPOP Li 0.20; H -0.20; ----------------------------------------------------------------------------- @ 6 -7.95682354662 2.75D-04 -1.23D-06 2 0 0 0 Virial theorem: -V/T = 1.971624 @ MULPOP Li 0.20; H -0.20; ----------------------------------------------------------------------------- @ 7 -7.95682358861 2.42D-05 -4.20D-08 2 0 0 0 Virial theorem: -V/T = 1.971633 @ MULPOP Li 0.20; H -0.20; ----------------------------------------------------------------------------- @ 8 -7.95682358882 2.40D-06 -2.09D-10 2 0 0 0 Virial theorem: -V/T = 1.971633 @ MULPOP Li 0.20; H -0.20; ----------------------------------------------------------------------------- @ 9 -7.95682358882 3.74D-07 -2.04D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.956823588817 3.74D-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 -2.42027849 -0.31886058 0.00485939 0.06821540 0.10743044 0.20370088 0.23385896 0.26826831 0.38825483 0.48254219 0.62390160 0.73266737 0.78540563 0.82025885 0.98777326 1.30232339 1.33350453 1.83649998 2.89656190 3.75344457 4.04795595 4.70144362 2 B1 0.03649172 0.12682930 0.23822298 0.37645081 0.72759192 0.73941522 0.76441511 0.95576537 1.51525643 3.74757484 4.56469782 3 B2 0.03649172 0.12682930 0.23822298 0.37645081 0.72759192 0.73941522 0.76441511 0.95576537 1.51525643 3.74757484 4.56469782 4 A2 0.23385896 0.73266737 0.78540563 3.75344457 E(LUMO) : 0.00485939 au (symmetry 1) - E(HOMO) : -0.31886058 au (symmetry 1) ------------------------------------------ gap : 0.32371997 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.190 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.956823588817 @ Nuclear repulsion: 1.304347826087 @ Electronic energy: -9.261171414904 @ Final gradient norm: 0.000000374388 Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare063.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 0.9908 -0.0123 -0.0263 0.0099 -0.0528 -0.0902 0.0000 2 Li :s -0.0320 0.8791 0.1455 0.0090 -0.9023 -0.7343 0.0000 3 Li :s -0.0243 -0.1526 -0.3567 1.0206 -1.0812 -0.2293 -0.0000 4 Li :s 0.0149 -0.3686 1.1131 -0.9107 2.8773 1.0307 -0.0000 5 Li :pz -0.1420 0.9497 -0.3465 0.2564 0.6815 0.3059 0.0000 6 Li :pz 0.0699 -0.4085 0.1230 1.3129 0.4095 -0.9205 -0.0000 7 Li :pz 0.0553 -0.3577 -0.4036 -1.5145 -0.6632 0.3166 -0.0000 8 Li :dxx 0.0055 -0.0186 0.0236 0.0045 0.0461 0.1326 0.1235 9 Li :dyy 0.0055 -0.0186 0.0236 0.0045 0.0461 0.1326 -0.1235 10 Li :dzz -0.0050 0.0212 0.0207 -0.0485 0.1095 -0.0547 -0.0000 11 Li :dxx 0.0038 -0.0197 -0.0794 -0.0259 -0.2772 -0.3943 -0.5831 12 Li :dyy 0.0038 -0.0197 -0.0794 -0.0259 -0.2772 -0.3943 0.5831 13 Li :dzz 0.0036 -0.0111 -0.0180 0.2776 -0.4054 0.5633 -0.0000 14 Li :fxxz 0.0033 -0.0093 -0.0019 -0.0188 -0.0209 0.0781 0.0235 15 Li :fyyz 0.0033 -0.0093 -0.0019 -0.0188 -0.0209 0.0781 -0.0235 16 Li :fzzz 0.0002 0.0006 0.0007 -0.0085 -0.0097 0.0712 -0.0000 17 H :s 0.0118 0.8011 -0.1136 0.1008 0.0242 0.2866 -0.0000 18 H :s 0.0327 -0.1567 0.0027 0.1816 -0.1468 -0.0674 -0.0000 19 H :s 0.0066 -0.0490 -0.1002 -1.0410 -0.0678 -0.4801 0.0000 21 H :pz -0.0087 -0.0095 0.0042 -0.0174 0.0615 -0.0967 0.0000 24 H :dzz -0.0005 0.0047 0.0001 -0.0063 0.0008 0.0165 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0167 0.1166 0.0805 0.1549 0.0000 2 Li :s -0.0490 -0.5644 0.0137 0.4856 0.0000 3 Li :s 4.8469 1.0538 -6.6345 2.0939 0.0000 4 Li :s -0.4736 -1.8106 -0.3082 -0.5992 -0.0000 5 Li :pz -0.6854 0.4754 -4.0998 0.9648 0.0000 6 Li :pz 4.8408 -0.2425 -0.6337 1.0866 0.0000 7 Li :pz -0.7744 -0.0868 1.7200 -0.6459 -0.0000 8 Li :dxx 0.0707 -0.1214 -0.1562 -0.4686 0.6058 9 Li :dyy 0.0707 -0.1214 -0.1562 -0.4686 -0.6058 10 Li :dzz -0.1405 -0.4490 0.0635 0.4105 -0.0000 11 Li :dxx -0.3172 0.6462 0.5823 0.2342 -0.3895 12 Li :dyy -0.3172 0.6462 0.5823 0.2342 0.3895 13 Li :dzz 1.3567 1.0706 -1.1872 -0.0228 0.0000 14 Li :fxxz 0.0103 0.1235 -0.3231 -0.0326 -0.2802 15 Li :fyyz 0.0103 0.1235 -0.3231 -0.0326 0.2802 16 Li :fzzz 0.0345 0.0710 -0.2731 -0.1095 0.0000 17 H :s -0.6329 -0.3361 0.3429 0.0436 -0.0000 18 H :s 0.9548 0.7204 -1.2117 0.9468 0.0000 19 H :s -6.4700 -1.1812 9.6355 -3.0827 -0.0000 20 H :pz 0.0023 0.0177 0.0314 -0.0262 -0.0000 21 H :pz -0.0130 -0.1639 0.0399 0.2794 0.0000 22 H :dxx -0.0307 -0.0153 0.0407 -0.0459 0.0040 23 H :dyy -0.0307 -0.0153 0.0407 -0.0459 -0.0040 24 H :dzz -0.0311 -0.0136 0.0332 -0.0552 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3476 -0.2982 0.2458 -3.6056 0.0532 0.6827 -0.0000 2 Li :px -0.4817 -1.6154 0.0580 4.0597 0.0323 -0.4618 -0.0000 3 Li :px 1.0126 1.2471 -0.1649 0.6223 -0.0393 -0.2356 0.0000 4 Li :dxz 0.0230 -0.0133 -0.2818 0.0910 -0.7999 1.3079 -0.0000 5 Li :dxz -0.0919 0.1842 1.1460 -0.0011 0.6228 -0.6906 0.0000 6 Li :fxxx 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 -0.2041 7 Li :fxyy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 0.6124 8 Li :fxzz 0.0202 0.0530 -0.0590 -0.2143 0.5484 0.5154 0.0000 9 H :px 0.0016 -0.0020 0.0035 -0.0078 0.0200 0.0399 -0.0000 10 H :px -0.0016 -0.0119 0.0736 0.0022 -0.2500 -0.3319 0.0000 11 H :dxz 0.0004 -0.0020 -0.0122 0.0075 0.0022 0.0316 0.0000 Orbital 8 9 10 1 Li :px -5.6638 -3.7553 1.7260 2 Li :px 1.4822 2.1462 -0.8208 3 Li :px 2.5950 1.3982 -0.6836 4 Li :dxz 0.1162 -1.4344 0.3134 5 Li :dxz -0.0098 0.2084 -0.1986 6 Li :fxxx 0.4262 0.1106 -0.0638 7 Li :fxyy 0.4262 0.1106 -0.0638 8 Li :fxzz 0.4696 -0.6103 -0.0398 9 H :px 0.0126 -0.1431 -0.3838 10 H :px -0.1625 2.2627 0.0177 11 H :dxz -0.0020 -0.0121 0.9896 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3476 -0.2982 0.2458 -3.6056 0.0532 0.6827 -0.0000 2 Li :py -0.4817 -1.6154 0.0580 4.0597 0.0323 -0.4618 0.0000 3 Li :py 1.0126 1.2471 -0.1649 0.6223 -0.0393 -0.2356 0.0000 4 Li :dyz 0.0230 -0.0133 -0.2818 0.0910 -0.7999 1.3079 -0.0000 5 Li :dyz -0.0919 0.1842 1.1460 -0.0011 0.6228 -0.6906 -0.0000 6 Li :fxxy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 0.6124 7 Li :fyyy 0.0160 0.0572 0.0094 -0.1964 -0.1346 -0.1118 -0.2041 8 Li :fyzz 0.0202 0.0530 -0.0590 -0.2143 0.5484 0.5154 0.0000 9 H :py 0.0016 -0.0020 0.0035 -0.0078 0.0200 0.0399 -0.0000 10 H :py -0.0016 -0.0119 0.0736 0.0022 -0.2500 -0.3319 0.0000 11 H :dyz 0.0004 -0.0020 -0.0122 0.0075 0.0022 0.0316 0.0000 Orbital 8 9 10 1 Li :py -5.6638 -3.7553 1.7260 2 Li :py 1.4822 2.1462 -0.8208 3 Li :py 2.5950 1.3982 -0.6836 4 Li :dyz 0.1162 -1.4344 0.3134 5 Li :dyz -0.0098 0.2084 -0.1986 6 Li :fxxy 0.4262 0.1106 -0.0638 7 Li :fyyy 0.4262 0.1106 -0.0638 8 Li :fyzz 0.4696 -0.6103 -0.0398 9 H :py 0.0126 -0.1431 -0.3838 10 H :py -0.1625 2.2627 0.0177 11 H :dyz -0.0020 -0.0121 0.9896 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2469 -1.2116 -0.8086 -0.1853 2 Li :dxy 1.1663 0.7789 0.4625 0.0669 3 Li :fxyz -0.0470 0.5603 -0.8327 -0.2070 4 H :dxy 0.0045 -0.0080 0.0216 1.0361 Total CPU time used in SIRIUS : 0.25 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare063.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 -2.4203 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 : -7.9852323894067405 Iter. 1: Coupled cluster CC2 energy : -7.9852301727661734 Iter. 2: Coupled cluster CC2 energy : -7.9852948393842800 Iter. 3: Coupled cluster CC2 energy : -7.9852973581103512 Iter. 4: Coupled cluster CC2 energy : -7.9852962566418153 Iter. 5: Coupled cluster CC2 energy : -7.9852966569181936 Iter. 6: Coupled cluster CC2 energy : -7.9852966873246549 Iter. 7: Coupled cluster CC2 energy : -7.9852966811715209 CC2 energy converged to within 0.10D-07 is -7.985296681172 Final 2-norm of the CC vector function: 1.38648368D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9568235888 Total MP2 energy: -7.9852323894 Total CC2 energy: -7.9852966812 +--------------------------------------------+ ! 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 0.1558053218 4.2396784725 2 0.2498859567 6.7997427766 3 0.2722960933 7.4095536147 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.829491359406381 @@ 1 2 -7.735410724465433 @@ 1 3 -7.713000587832226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3204 % Double Excitation Contribution : 3.6796 % ||T1||/||T2|| : 5.1163 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 | | 0.894188 | | 1 1 | 2 1 | 2 | | -0.201593 | | 1 1 | 3 1 | 3 | | -0.323498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076285 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097015 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073555 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.063208 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.062552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196286 Printed all double excitations greater than 0.038365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3451 % Double Excitation Contribution : 3.6549 % ||T1||/||T2|| : 5.1342 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 | | 0.899280 | | 1 1 | 3 1 | 3 | | -0.363894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.054901 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.092991 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.052697 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.056600 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.082809 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9706 % Double Excitation Contribution : 4.0294 % ||T1||/||T2|| : 4.8803 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 | | 0.388464 | | 1 1 | 2 1 | 2 | | 0.298279 | | 1 1 | 3 1 | 3 | | 0.828040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.043281 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.081807 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.080882 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.067707 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.067167 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.062254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040147 -------------------------- 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 0.1375022961 3.7416278101 2 0.2259733596 6.1490479081 3 0.2712856717 7.3820586429 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.847794385026709 @@ 1 2 -7.759323321615762 @@ 1 3 -7.714011009485378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5052 % Double Excitation Contribution (+/-): 0.0000 % / 0.4948 % ||T1||/||T2|| : 14.1816 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 | | 0.847194 | | 1 1 | 2 1 | 2 | | -0.358624 | | 1 1 | 3 1 | 3 | | -0.258914 | | 1 1 | 4 1 | 4 | | -0.215363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026501 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028798 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027288 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.014211 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3153 % Double Excitation Contribution (+/-): 0.0000 % / 0.6847 % ||T1||/||T2|| : 12.0440 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 | | 0.290465 | | 1 1 | 2 1 | 2 | | 0.793647 | | 1 1 | 3 1 | 3 | | -0.402111 | | 1 1 | 6 1 | 6 | | -0.274008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045247 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017550 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.017025 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.021748 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.027154 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9867 % Double Excitation Contribution (+/-): 0.0000 % / 1.0133 % ||T1||/||T2|| : 9.8839 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 | | 0.417227 | | 1 1 | 2 1 | 2 | | 0.244333 | | 1 1 | 3 1 | 3 | | 0.834581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040896 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030161 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024601 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024571 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041015 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032767 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.031106 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020132 ******************************************************************************* -------------------------- 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 0.1921575063 5.2288717335 2 0.2778116327 7.5596390759 3 0.3560640820 9.6889965395 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.793139174843589 @@ 2 2 -7.707485048454245 @@ 2 3 -7.629232599139459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6297 % Double Excitation Contribution : 4.3703 % ||T1||/||T2|| : 4.6778 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 | | 0.819117 | | 2 1 | 2 1 | 2 | | -0.507850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076533 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086170 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072283 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.066541 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061217 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047743 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043737 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7530 % Double Excitation Contribution : 4.2470 % ||T1||/||T2|| : 4.7482 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 | | 0.526747 | | 2 1 | 2 1 | 2 | | 0.796927 | | 2 1 | 4 1 | 4 | | 0.197590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050880 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070157 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054111 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.066315 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073263 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.069671 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.059900 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.063533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2173 % Double Excitation Contribution : 3.7827 % ||T1||/||T2|| : 5.0434 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 | | 0.966614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060557 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083791 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065391 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087878 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042800 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.066510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196181 Printed all double excitations greater than 0.038899 ******************************************************************************* -------------------------- 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 0.1711766210 4.6579528011 2 0.2680641422 7.2943963654 3 0.3360905363 9.1454887123 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.814120060195356 @@ 2 2 -7.717232539004701 @@ 2 3 -7.649206144883659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4642 % Double Excitation Contribution (+/-): 0.0000 % / 0.5358 % ||T1||/||T2|| : 13.6249 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 | | 0.724962 | | 2 1 | 2 1 | 2 | | -0.595331 | | 2 1 | 3 1 | 3 | | 0.276687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023117 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029899 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023068 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026038 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.024079 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016034 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.014671 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0146 % Double Excitation Contribution (+/-): 0.0000 % / 0.9854 % ||T1||/||T2|| : 10.0242 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 | | 0.673253 | | 2 1 | 2 1 | 2 | | 0.661718 | | 2 1 | 3 1 | 3 | | -0.213827 | | 2 1 | 4 1 | 4 | | 0.214356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032310 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030126 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034288 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027158 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024677 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.030378 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.021180 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023200 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.020503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2663 % Double Excitation Contribution (+/-): 0.0000 % / 0.7337 % ||T1||/||T2|| : 11.6318 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 | | 0.354562 | | 2 1 | 3 1 | 3 | | 0.917425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020820 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018441 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019189 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032404 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035390 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.026546 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017131 ******************************************************************************* -------------------------- 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 0.1921575063 5.2288717335 2 0.2778116327 7.5596390759 3 0.3560640820 9.6889965395 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.793139174843592 @@ 3 2 -7.707485048454246 @@ 3 3 -7.629232599139460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6297 % Double Excitation Contribution : 4.3703 % ||T1||/||T2|| : 4.6778 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 | | 0.819117 | | 3 1 | 2 1 | 2 | | -0.507850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076533 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086170 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.072283 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.066541 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061217 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047743 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.043737 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7530 % Double Excitation Contribution : 4.2470 % ||T1||/||T2|| : 4.7482 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 | | 0.526747 | | 3 1 | 2 1 | 2 | | 0.796927 | | 3 1 | 4 1 | 4 | | 0.197590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050880 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070157 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.054111 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.066315 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073263 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.069671 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.059900 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.063533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2173 % Double Excitation Contribution : 3.7827 % ||T1||/||T2|| : 5.0434 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 | | 0.966614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060557 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.083791 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065391 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.087878 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042800 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.066510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196181 Printed all double excitations greater than 0.038899 ******************************************************************************* -------------------------- 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 0.1711766210 4.6579528011 2 0.2680641422 7.2943963654 3 0.3360905363 9.1454887123 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.814120060195355 @@ 3 2 -7.717232539004701 @@ 3 3 -7.649206144883659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4642 % Double Excitation Contribution (+/-): 0.0000 % / 0.5358 % ||T1||/||T2|| : 13.6249 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 | | 0.724962 | | 3 1 | 2 1 | 2 | | -0.595331 | | 3 1 | 3 1 | 3 | | 0.276687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023117 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029899 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023068 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026038 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.024079 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016034 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.014671 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.016914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0146 % Double Excitation Contribution (+/-): 0.0000 % / 0.9854 % ||T1||/||T2|| : 10.0242 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 | | 0.673253 | | 3 1 | 2 1 | 2 | | 0.661718 | | 3 1 | 3 1 | 3 | | -0.213827 | | 3 1 | 4 1 | 4 | | 0.214356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032310 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040718 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030126 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.034288 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027158 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.024677 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.030378 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.021180 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023200 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.020503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2663 % Double Excitation Contribution (+/-): 0.0000 % / 0.7337 % ||T1||/||T2|| : 11.6318 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 | | 0.354562 | | 3 1 | 3 1 | 3 | | 0.917425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.020820 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.018441 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.019189 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032404 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035390 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.026546 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.028765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017131 ******************************************************************************* -------------------------- 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. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3508665762 9.5475652109 2 0.7109050388 19.3447101485 3 0.7885095290 21.4564357457 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.634430104991380 @@ 4 2 -7.274391642339623 @@ 4 3 -7.196787152212561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6473 % Double Excitation Contribution : 4.3527 % ||T1||/||T2|| : 4.6877 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 | | 0.974536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.081176 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091940 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.085352 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.074144 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.069603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0563 % Double Excitation Contribution : 99.9437 % ||T1||/||T2|| : 0.0237 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 | | 0.023083 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004747 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1751 % Double Excitation Contribution : 25.8249 % ||T1||/||T2|| : 1.6948 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 | | 0.611385 | | 4 1 | 3 1 | 3 | | 0.600813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.313815 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.313795 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.116787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.172250 Printed all double excitations greater than 0.101636 ******************************************************************************* -------------------------- 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.215 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3513484137 9.5606766766 2 0.7107046058 19.3392560878 3 0.7897680496 21.4906818337 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.633948267477446 @@ 4 2 -7.274592075388226 @@ 4 3 -7.195528631597587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2276 % Double Excitation Contribution (+/-): 0.0000 % / 0.7724 % ||T1||/||T2|| : 11.3342 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 | | 0.991597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.034294 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.041628 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.034572 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.035968 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.034806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3393 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 : 21.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9574 % Double Excitation Contribution (+/-): 0.0000 % / 2.0426 % ||T1||/||T2|| : 6.9250 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 | | 0.574706 | | 4 1 | 3 1 | 3 | | 0.802093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082017 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.082012 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.029005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028584 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 : -7.9852966811715209 Iter. 1: Coupled cluster CCSD energy : -7.9907724169142815 Iter. 2: Coupled cluster CCSD energy : -7.9934077401270081 Iter. 3: Coupled cluster CCSD energy : -7.9934741200370727 Iter. 4: Coupled cluster CCSD energy : -7.9935099216540104 Iter. 5: Coupled cluster CCSD energy : -7.9935078129025365 Iter. 6: Coupled cluster CCSD energy : -7.9935082860723687 Iter. 7: Coupled cluster CCSD energy : -7.9935102064886072 Iter. 8: Coupled cluster CCSD energy : -7.9935105545371234 Iter. 9: Coupled cluster CCSD energy : -7.9935104525054248 Iter. 10: Coupled cluster CCSD energy : -7.9935104090945073 Iter. 11: Coupled cluster CCSD energy : -7.9935104011466764 CCSD energy converged to within 0.10D-07 is -7.993510401147 Final 2-norm of the CC vector function: 7.58871356D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9568235888 Total RSTAR energy: -7.9852966812 Total CCSD energy: -7.9935104011 +--------------------------------------------+ ! 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 0.1473715829 4.0101847632 2 0.2419920162 6.5849377288 3 0.2666852518 7.2568748508 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.846138818271719 @@ 1 2 -7.751518384936507 @@ 1 3 -7.726825149313250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5171 % Double Excitation Contribution : 8.4829 % ||T1||/||T2|| : 3.2846 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 | | 0.866786 | | 1 1 | 2 1 | 2 | | -0.207633 | | 1 1 | 3 1 | 3 | | -0.318265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9780 % Double Excitation Contribution : 8.0220 % ||T1||/||T2|| : 3.3861 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 | | 0.869129 | | 1 1 | 3 1 | 3 | | -0.372248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.191810 Printed all double excitations greater than 0.056646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2161 % Double Excitation Contribution : 7.7839 % ||T1||/||T2|| : 3.4419 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 | | 0.394437 | | 1 1 | 2 1 | 2 | | 0.302072 | | 1 1 | 3 1 | 3 | | 0.800449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087618 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104121 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094106 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.101135 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.104482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192058 Printed all double excitations greater than 0.055799 -------------------------- 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 0.1347580734 3.6669537119 2 0.2224017858 6.0518604411 3 0.2656008374 7.2273664329 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.858752327702978 @@ 1 2 -7.771108615393628 @@ 1 3 -7.727909563748114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7838 % Double Excitation Contribution (+/-): 0.0000 % / 1.2162 % ||T1||/||T2|| : 9.0126 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 | | 0.854506 | | 1 1 | 2 1 | 2 | | -0.335233 | | 1 1 | 3 1 | 3 | | -0.273963 | | 1 1 | 4 1 | 4 | | -0.202549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4529 % Double Excitation Contribution (+/-): 0.0000 % / 1.5471 % ||T1||/||T2|| : 7.9774 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 | | 0.236728 | | 1 1 | 2 1 | 2 | | 0.808796 | | 1 1 | 3 1 | 3 | | -0.403629 | | 1 1 | 6 1 | 6 | | -0.268982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9177 % Double Excitation Contribution (+/-): 0.0000 % / 2.0823 % ||T1||/||T2|| : 6.8574 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 | | 0.421790 | | 1 1 | 2 1 | 2 | | 0.262600 | | 1 1 | 3 1 | 3 | | 0.821903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044049 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042542 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032311 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034049 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030259 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052496 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046936 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050670 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.052138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028860 ******************************************************************************* -------------------------- 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 0.1838543200 5.0029305398 2 0.2714557832 7.3866876137 3 0.3467676476 9.4360276902 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.809656081159435 @@ 2 2 -7.722054617908767 @@ 2 3 -7.646742753555597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0252 % Double Excitation Contribution : 8.9748 % ||T1||/||T2|| : 3.1847 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 | | 0.788499 | | 2 1 | 2 1 | 2 | | -0.508262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6973 % Double Excitation Contribution : 8.3027 % ||T1||/||T2|| : 3.3233 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 | | 0.535583 | | 2 1 | 2 1 | 2 | | 0.765293 | | 2 1 | 4 1 | 4 | | 0.194977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3643 % Double Excitation Contribution : 8.6357 % ||T1||/||T2|| : 3.2527 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 | | 0.938217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058773 ******************************************************************************* -------------------------- 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 0.1663377326 4.5262799504 2 0.2631419589 7.1604569443 3 0.3295748124 8.9681868448 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.827172668546256 @@ 2 2 -7.730368442285680 @@ 2 3 -7.663935588794291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.0000 % / 1.5621 % ||T1||/||T2|| : 7.9384 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 | | 0.727706 | | 2 1 | 2 1 | 2 | | -0.590782 | | 2 1 | 3 1 | 3 | | 0.265710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0000 % / 1.9932 % ||T1||/||T2|| : 7.0121 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 | | 0.660470 | | 2 1 | 2 1 | 2 | | 0.669867 | | 2 1 | 3 1 | 3 | | -0.202962 | | 2 1 | 4 1 | 4 | | 0.217091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1168 % Double Excitation Contribution (+/-): 0.0000 % / 1.8832 % ||T1||/||T2|| : 7.2181 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 | | 0.329383 | | 2 1 | 3 1 | 3 | | 0.920690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027446 ******************************************************************************* -------------------------- 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 0.1838543200 5.0029305398 2 0.2714557832 7.3866876137 3 0.3467676476 9.4360276902 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.809656081159433 @@ 3 2 -7.722054617908768 @@ 3 3 -7.646742753555595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0252 % Double Excitation Contribution : 8.9748 % ||T1||/||T2|| : 3.1847 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 | | 0.788499 | | 3 1 | 2 1 | 2 | | -0.508262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6973 % Double Excitation Contribution : 8.3027 % ||T1||/||T2|| : 3.3233 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 | | 0.535583 | | 3 1 | 2 1 | 2 | | 0.765293 | | 3 1 | 4 1 | 4 | | 0.194977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3643 % Double Excitation Contribution : 8.6357 % ||T1||/||T2|| : 3.2527 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 | | 0.938217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058773 ******************************************************************************* -------------------------- 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 0.1663377326 4.5262799504 2 0.2631419589 7.1604569443 3 0.3295748124 8.9681868448 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.827172668546257 @@ 3 2 -7.730368442285680 @@ 3 3 -7.663935588794293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.0000 % / 1.5621 % ||T1||/||T2|| : 7.9384 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 | | 0.727706 | | 3 1 | 2 1 | 2 | | -0.590782 | | 3 1 | 3 1 | 3 | | 0.265710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0000 % / 1.9932 % ||T1||/||T2|| : 7.0121 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 | | 0.660470 | | 3 1 | 2 1 | 2 | | 0.669867 | | 3 1 | 3 1 | 3 | | -0.202962 | | 3 1 | 4 1 | 4 | | 0.217091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1168 % Double Excitation Contribution (+/-): 0.0000 % / 1.8832 % ||T1||/||T2|| : 7.2181 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 | | 0.329383 | | 3 1 | 3 1 | 3 | | 0.920690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027446 ******************************************************************************* -------------------------- 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 0.3429912214 9.3332659063 2 0.5936435501 16.1538627256 3 0.7177186916 19.5301190731 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.650519179742641 @@ 4 2 -7.399866851043942 @@ 4 3 -7.275791709499892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2044 % Double Excitation Contribution : 8.7956 % ||T1||/||T2|| : 3.2201 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 | | 0.951191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191002 Printed all double excitations greater than 0.059315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3849 % Double Excitation Contribution : 97.6151 % ||T1||/||T2|| : 0.1563 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 | | -0.047785 | | 4 1 | 2 1 | 2 | | -0.034864 | | 4 1 | 3 1 | 3 | | -0.142521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8806 Printed all single excitations greater than 0.030886 Printed all double excitations greater than 0.197601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3283 % Double Excitation Contribution : 92.6717 % ||T1||/||T2|| : 0.2812 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 | | 0.105567 | | 4 1 | 3 1 | 3 | | 0.245883 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.489853 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197892 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.197930 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.444090 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245131 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.196633 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245135 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.196632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8858 Printed all single excitations greater than 0.054142 Printed all double excitations greater than 0.192532 ******************************************************************************* -------------------------- 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 0.3429012886 9.3308187109 2 0.5856513450 15.9363837612 3 0.7027628570 19.1231501107 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.650609112521238 @@ 4 2 -7.407859056170667 @@ 4 3 -7.290747544131388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9306 % Double Excitation Contribution (+/-): 0.0000 % / 2.0694 % ||T1||/||T2|| : 6.8791 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 | | 0.985174 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9364 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 | -0.328503 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8948 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8246 % Double Excitation Contribution (+/-): 0.0000 % / 99.1754 % ||T1||/||T2|| : 0.0912 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 | | 0.018993 | | 4 1 | 2 1 | 2 | | -0.064874 | | 4 1 | 3 1 | 3 | | -0.060608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.511444 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318852 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.294594 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.511444 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.318852 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.294594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.018162 Printed all double excitations greater than 0.199174 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 : -7.9935104011466764 Iter. 1: Coupled cluster CC3 energy : -7.9935104086251529 CC3 energy converged to within 0.10D-07 is -7.993510408625 Final 2-norm of the CC vector function: 2.28398786D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9568235888 Total RSTAR energy: -7.9935104011 Total CC3 energy: -7.9935104086 +--------------------------------------------+ ! 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= 0.266685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1473715919 4.0101850092 2 0.2419920152 6.5849377017 3 0.2666852547 7.2568749276 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.846138816710025 @@ 1 2 -7.751518393414030 @@ 1 3 -7.726825153966549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5171 % Double Excitation Contribution : 8.4829 % ||T1||/||T2|| : 3.2846 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 | | 0.866786 | | 1 1 | 2 1 | 2 | | -0.207633 | | 1 1 | 3 1 | 3 | | -0.318265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9780 % Double Excitation Contribution : 8.0220 % ||T1||/||T2|| : 3.3861 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 | | 0.869129 | | 1 1 | 3 1 | 3 | | -0.372248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.191810 Printed all double excitations greater than 0.056646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2161 % Double Excitation Contribution : 7.7839 % ||T1||/||T2|| : 3.4419 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 | | 0.394437 | | 1 1 | 2 1 | 2 | | 0.302072 | | 1 1 | 3 1 | 3 | | 0.800449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087618 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104121 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094106 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.101135 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.104482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192058 Printed all double excitations greater than 0.055799 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= 0.266685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147372 4.010185 2 0.241992 6.584938 3 0.266685 7.256875 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 -7.726825153966548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5171 % Double Excitation Contribution : 8.4829 % ||T1||/||T2|| : 3.2846 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 | | 0.866786 | | 1 1 | 2 1 | 2 | | -0.207633 | | 1 1 | 3 1 | 3 | | -0.318265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9780 % Double Excitation Contribution : 8.0220 % ||T1||/||T2|| : 3.3861 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 | | 0.869129 | | 1 1 | 3 1 | 3 | | -0.372248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.191810 Printed all double excitations greater than 0.056646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2161 % Double Excitation Contribution : 7.7839 % ||T1||/||T2|| : 3.4419 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 | | 0.394437 | | 1 1 | 2 1 | 2 | | 0.302072 | | 1 1 | 3 1 | 3 | | 0.800449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087618 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104121 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094106 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.101135 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.104482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192058 Printed all double excitations greater than 0.055799 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= 0.241992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147372 4.010185 2 0.241992 6.584938 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 -7.751518393414030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5171 % Double Excitation Contribution : 8.4829 % ||T1||/||T2|| : 3.2846 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 | | 0.866786 | | 1 1 | 2 1 | 2 | | -0.207633 | | 1 1 | 3 1 | 3 | | -0.318265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9780 % Double Excitation Contribution : 8.0220 % ||T1||/||T2|| : 3.3861 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 | | 0.869129 | | 1 1 | 3 1 | 3 | | -0.372248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078103 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115473 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090209 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.132864 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.103868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.191810 Printed all double excitations greater than 0.056646 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147372 4.010185 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 -7.846138816710024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5171 % Double Excitation Contribution : 8.4829 % ||T1||/||T2|| : 3.2846 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 | | 0.866786 | | 1 1 | 2 1 | 2 | | -0.207633 | | 1 1 | 3 1 | 3 | | -0.318265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.092437 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.132774 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113331 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.108419 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.111878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 -------------------------- 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= 0.265601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1347580695 3.6669536035 2 0.2224017940 6.0518606662 3 0.2656008400 7.2273665047 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.858752339162302 @@ 1 2 -7.771108614599608 @@ 1 3 -7.727909568589541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7838 % Double Excitation Contribution (+/-): 0.0000 % / 1.2162 % ||T1||/||T2|| : 9.0126 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 | | 0.854506 | | 1 1 | 2 1 | 2 | | -0.335233 | | 1 1 | 3 1 | 3 | | -0.273963 | | 1 1 | 4 1 | 4 | | -0.202549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4529 % Double Excitation Contribution (+/-): 0.0000 % / 1.5471 % ||T1||/||T2|| : 7.9774 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 | | 0.236728 | | 1 1 | 2 1 | 2 | | 0.808796 | | 1 1 | 3 1 | 3 | | -0.403629 | | 1 1 | 6 1 | 6 | | -0.268982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9177 % Double Excitation Contribution (+/-): 0.0000 % / 2.0823 % ||T1||/||T2|| : 6.8574 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 | | 0.421790 | | 1 1 | 2 1 | 2 | | 0.262600 | | 1 1 | 3 1 | 3 | | 0.821903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044049 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042542 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032311 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034049 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030259 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052496 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046936 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050670 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.052138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028860 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= 0.265601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134758 3.666954 2 0.222402 6.051861 3 0.265601 7.227367 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 -7.727909568589541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7838 % Double Excitation Contribution (+/-): 0.0000 % / 1.2162 % ||T1||/||T2|| : 9.0126 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 | | 0.854506 | | 1 1 | 2 1 | 2 | | -0.335233 | | 1 1 | 3 1 | 3 | | -0.273963 | | 1 1 | 4 1 | 4 | | -0.202549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4529 % Double Excitation Contribution (+/-): 0.0000 % / 1.5471 % ||T1||/||T2|| : 7.9774 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 | | 0.236728 | | 1 1 | 2 1 | 2 | | 0.808796 | | 1 1 | 3 1 | 3 | | -0.403629 | | 1 1 | 6 1 | 6 | | -0.268982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9177 % Double Excitation Contribution (+/-): 0.0000 % / 2.0823 % ||T1||/||T2|| : 6.8574 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 | | 0.421790 | | 1 1 | 2 1 | 2 | | 0.262600 | | 1 1 | 3 1 | 3 | | 0.821903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044049 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042542 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032311 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.034049 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030259 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.052496 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046936 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.050670 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.052138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028860 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= 0.222402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134758 3.666954 2 0.222402 6.051861 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 -7.771108614599608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7838 % Double Excitation Contribution (+/-): 0.0000 % / 1.2162 % ||T1||/||T2|| : 9.0126 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 | | 0.854506 | | 1 1 | 2 1 | 2 | | -0.335233 | | 1 1 | 3 1 | 3 | | -0.273963 | | 1 1 | 4 1 | 4 | | -0.202549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4529 % Double Excitation Contribution (+/-): 0.0000 % / 1.5471 % ||T1||/||T2|| : 7.9774 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 | | 0.236728 | | 1 1 | 2 1 | 2 | | 0.808796 | | 1 1 | 3 1 | 3 | | -0.403629 | | 1 1 | 6 1 | 6 | | -0.268982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057704 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028258 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024984 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035190 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038443 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045231 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026195 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.024939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024876 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134758 3.666954 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 -7.858752339162302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7838 % Double Excitation Contribution (+/-): 0.0000 % / 1.2162 % ||T1||/||T2|| : 9.0126 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 | | 0.854506 | | 1 1 | 2 1 | 2 | | -0.335233 | | 1 1 | 3 1 | 3 | | -0.273963 | | 1 1 | 4 1 | 4 | | -0.202549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036978 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.039865 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.045207 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.051080 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.023838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 ******************************************************************************* -------------------------- 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= 0.346768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1838543219 5.0029305929 2 0.2714557851 7.3866876656 3 0.3467676487 9.4360277198 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.809656086687681 @@ 2 2 -7.722054623479714 @@ 2 3 -7.646742759945925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0252 % Double Excitation Contribution : 8.9748 % ||T1||/||T2|| : 3.1847 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 | | 0.788499 | | 2 1 | 2 1 | 2 | | -0.508262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6973 % Double Excitation Contribution : 8.3027 % ||T1||/||T2|| : 3.3233 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 | | 0.535583 | | 2 1 | 2 1 | 2 | | 0.765293 | | 2 1 | 4 1 | 4 | | 0.194977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3643 % Double Excitation Contribution : 8.6357 % ||T1||/||T2|| : 3.2527 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 | | 0.938217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058773 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= 0.346768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183854 5.002931 2 0.271456 7.386688 3 0.346768 9.436028 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 -7.646742759945925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0252 % Double Excitation Contribution : 8.9748 % ||T1||/||T2|| : 3.1847 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 | | 0.788499 | | 2 1 | 2 1 | 2 | | -0.508262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6973 % Double Excitation Contribution : 8.3027 % ||T1||/||T2|| : 3.3233 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 | | 0.535583 | | 2 1 | 2 1 | 2 | | 0.765293 | | 2 1 | 4 1 | 4 | | 0.194977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3643 % Double Excitation Contribution : 8.6357 % ||T1||/||T2|| : 3.2527 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 | | 0.938217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058773 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= 0.271456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183854 5.002931 2 0.271456 7.386688 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 -7.722054623479714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0252 % Double Excitation Contribution : 8.9748 % ||T1||/||T2|| : 3.1847 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 | | 0.788499 | | 2 1 | 2 1 | 2 | | -0.508262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6973 % Double Excitation Contribution : 8.3027 % ||T1||/||T2|| : 3.3233 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 | | 0.535583 | | 2 1 | 2 1 | 2 | | 0.765293 | | 2 1 | 4 1 | 4 | | 0.194977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183854 5.002931 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 -7.809656086687681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0252 % Double Excitation Contribution : 8.9748 % ||T1||/||T2|| : 3.1847 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 | | 0.788499 | | 2 1 | 2 1 | 2 | | -0.508262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059916 ******************************************************************************* -------------------------- 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= 0.329575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1663377357 4.5262800343 2 0.2631419614 7.1604570135 3 0.3295748165 8.9681869585 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.827172672941829 @@ 2 2 -7.730368447220815 @@ 2 3 -7.663935592096633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.0000 % / 1.5621 % ||T1||/||T2|| : 7.9384 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 | | 0.727706 | | 2 1 | 2 1 | 2 | | -0.590782 | | 2 1 | 3 1 | 3 | | 0.265710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0000 % / 1.9932 % ||T1||/||T2|| : 7.0121 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 | | 0.660470 | | 2 1 | 2 1 | 2 | | 0.669867 | | 2 1 | 3 1 | 3 | | -0.202962 | | 2 1 | 4 1 | 4 | | 0.217091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1168 % Double Excitation Contribution (+/-): 0.0000 % / 1.8832 % ||T1||/||T2|| : 7.2181 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 | | 0.329383 | | 2 1 | 3 1 | 3 | | 0.920690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027446 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= 0.329575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166338 4.526280 2 0.263142 7.160457 3 0.329575 8.968187 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 -7.663935592096633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.0000 % / 1.5621 % ||T1||/||T2|| : 7.9384 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 | | 0.727706 | | 2 1 | 2 1 | 2 | | -0.590782 | | 2 1 | 3 1 | 3 | | 0.265710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0000 % / 1.9932 % ||T1||/||T2|| : 7.0121 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 | | 0.660470 | | 2 1 | 2 1 | 2 | | 0.669867 | | 2 1 | 3 1 | 3 | | -0.202962 | | 2 1 | 4 1 | 4 | | 0.217091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1168 % Double Excitation Contribution (+/-): 0.0000 % / 1.8832 % ||T1||/||T2|| : 7.2181 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 | | 0.329383 | | 2 1 | 3 1 | 3 | | 0.920690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027446 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= 0.263142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166338 4.526280 2 0.263142 7.160457 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 -7.730368447220815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.0000 % / 1.5621 % ||T1||/||T2|| : 7.9384 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 | | 0.727706 | | 2 1 | 2 1 | 2 | | -0.590782 | | 2 1 | 3 1 | 3 | | 0.265710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0000 % / 1.9932 % ||T1||/||T2|| : 7.0121 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 | | 0.660470 | | 2 1 | 2 1 | 2 | | 0.669867 | | 2 1 | 3 1 | 3 | | -0.202962 | | 2 1 | 4 1 | 4 | | 0.217091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166338 4.526280 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 -7.827172672941829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.0000 % / 1.5621 % ||T1||/||T2|| : 7.9384 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 | | 0.727706 | | 2 1 | 2 1 | 2 | | -0.590782 | | 2 1 | 3 1 | 3 | | 0.265710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 ******************************************************************************* -------------------------- 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= 0.346768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1838543219 5.0029305929 2 0.2714557851 7.3866876656 3 0.3467676487 9.4360277198 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.809656086687680 @@ 3 2 -7.722054623479712 @@ 3 3 -7.646742759945925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0252 % Double Excitation Contribution : 8.9748 % ||T1||/||T2|| : 3.1847 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 | | 0.788499 | | 3 1 | 2 1 | 2 | | -0.508262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6973 % Double Excitation Contribution : 8.3027 % ||T1||/||T2|| : 3.3233 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 | | 0.535583 | | 3 1 | 2 1 | 2 | | 0.765293 | | 3 1 | 4 1 | 4 | | 0.194977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3643 % Double Excitation Contribution : 8.6357 % ||T1||/||T2|| : 3.2527 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 | | 0.938217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058773 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= 0.346768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183854 5.002931 2 0.271456 7.386688 3 0.346768 9.436028 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 -7.646742759945925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0252 % Double Excitation Contribution : 8.9748 % ||T1||/||T2|| : 3.1847 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 | | 0.788499 | | 3 1 | 2 1 | 2 | | -0.508262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6973 % Double Excitation Contribution : 8.3027 % ||T1||/||T2|| : 3.3233 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 | | 0.535583 | | 3 1 | 2 1 | 2 | | 0.765293 | | 3 1 | 4 1 | 4 | | 0.194977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3643 % Double Excitation Contribution : 8.6357 % ||T1||/||T2|| : 3.2527 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 | | 0.938217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.091933 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.126194 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.103063 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.138492 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.119399 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.067920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058773 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= 0.271456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183854 5.002931 2 0.271456 7.386688 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 -7.722054623479712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0252 % Double Excitation Contribution : 8.9748 % ||T1||/||T2|| : 3.1847 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 | | 0.788499 | | 3 1 | 2 1 | 2 | | -0.508262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6973 % Double Excitation Contribution : 8.3027 % ||T1||/||T2|| : 3.3233 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 | | 0.535583 | | 3 1 | 2 1 | 2 | | 0.765293 | | 3 1 | 4 1 | 4 | | 0.194977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.074954 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.076969 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066836 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.085508 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.096672 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.095645 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.093900 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.101716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057629 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183854 5.002931 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 -7.809656086687680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0252 % Double Excitation Contribution : 8.9748 % ||T1||/||T2|| : 3.1847 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 | | 0.788499 | | 3 1 | 2 1 | 2 | | -0.508262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090108 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107010 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.095643 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103334 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.103403 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.064457 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.069738 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070674 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.061400 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.069248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059916 ******************************************************************************* -------------------------- 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= 0.329575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1663377357 4.5262800343 2 0.2631419614 7.1604570135 3 0.3295748165 8.9681869585 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.827172672941828 @@ 3 2 -7.730368447220813 @@ 3 3 -7.663935592096633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.0000 % / 1.5621 % ||T1||/||T2|| : 7.9384 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 | | 0.727706 | | 3 1 | 2 1 | 2 | | -0.590782 | | 3 1 | 3 1 | 3 | | 0.265710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0000 % / 1.9932 % ||T1||/||T2|| : 7.0121 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 | | 0.660470 | | 3 1 | 2 1 | 2 | | 0.669867 | | 3 1 | 3 1 | 3 | | -0.202962 | | 3 1 | 4 1 | 4 | | 0.217091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1168 % Double Excitation Contribution (+/-): 0.0000 % / 1.8832 % ||T1||/||T2|| : 7.2181 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 | | 0.329383 | | 3 1 | 3 1 | 3 | | 0.920690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027446 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= 0.329575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166338 4.526280 2 0.263142 7.160457 3 0.329575 8.968187 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 -7.663935592096633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.0000 % / 1.5621 % ||T1||/||T2|| : 7.9384 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 | | 0.727706 | | 3 1 | 2 1 | 2 | | -0.590782 | | 3 1 | 3 1 | 3 | | 0.265710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0000 % / 1.9932 % ||T1||/||T2|| : 7.0121 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 | | 0.660470 | | 3 1 | 2 1 | 2 | | 0.669867 | | 3 1 | 3 1 | 3 | | -0.202962 | | 3 1 | 4 1 | 4 | | 0.217091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1168 % Double Excitation Contribution (+/-): 0.0000 % / 1.8832 % ||T1||/||T2|| : 7.2181 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 | | 0.329383 | | 3 1 | 3 1 | 3 | | 0.920690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.027825 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.049588 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.054893 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.046535 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.049489 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.052181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027446 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= 0.263142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166338 4.526280 2 0.263142 7.160457 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 -7.730368447220813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.0000 % / 1.5621 % ||T1||/||T2|| : 7.9384 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 | | 0.727706 | | 3 1 | 2 1 | 2 | | -0.590782 | | 3 1 | 3 1 | 3 | | 0.265710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0000 % / 1.9932 % ||T1||/||T2|| : 7.0121 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 | | 0.660470 | | 3 1 | 2 1 | 2 | | 0.669867 | | 3 1 | 3 1 | 3 | | -0.202962 | | 3 1 | 4 1 | 4 | | 0.217091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036622 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.045988 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039130 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.048123 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.045231 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.033561 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.041500 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.033803 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.038444 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166338 4.526280 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 -7.827172672941828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4379 % Double Excitation Contribution (+/-): 0.0000 % / 1.5621 % ||T1||/||T2|| : 7.9384 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 | | 0.727706 | | 3 1 | 2 1 | 2 | | -0.590782 | | 3 1 | 3 1 | 3 | | 0.265710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035234 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043989 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037520 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043593 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.043461 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.025208 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031056 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027612 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.029432 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 ******************************************************************************* -------------------------- 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= 0.717719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3429912232 9.3332659558 2 0.5936435575 16.1538629264 3 0.7177186988 19.5301192673 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.650519185399433 @@ 4 2 -7.399866851144443 @@ 4 3 -7.275791709840471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2044 % Double Excitation Contribution : 8.7956 % ||T1||/||T2|| : 3.2201 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 | | 0.951191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191002 Printed all double excitations greater than 0.059315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3849 % Double Excitation Contribution : 97.6151 % ||T1||/||T2|| : 0.1563 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 | | -0.047785 | | 4 1 | 2 1 | 2 | | -0.034864 | | 4 1 | 3 1 | 3 | | -0.142521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8806 Printed all single excitations greater than 0.030886 Printed all double excitations greater than 0.197601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3283 % Double Excitation Contribution : 92.6717 % ||T1||/||T2|| : 0.2812 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 | | 0.105567 | | 4 1 | 3 1 | 3 | | 0.245883 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.489853 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197892 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.197930 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.444090 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245131 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.196633 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245135 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.196632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8858 Printed all single excitations greater than 0.054142 Printed all double excitations greater than 0.192532 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= 0.717719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342991 9.333266 2 0.593644 16.153863 3 0.717719 19.530119 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 -7.275791709840472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2044 % Double Excitation Contribution : 8.7956 % ||T1||/||T2|| : 3.2201 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 | | 0.951191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191002 Printed all double excitations greater than 0.059315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3849 % Double Excitation Contribution : 97.6151 % ||T1||/||T2|| : 0.1563 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 | | -0.047785 | | 4 1 | 2 1 | 2 | | -0.034864 | | 4 1 | 3 1 | 3 | | -0.142521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8806 Printed all single excitations greater than 0.030886 Printed all double excitations greater than 0.197601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3283 % Double Excitation Contribution : 92.6717 % ||T1||/||T2|| : 0.2812 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 | | 0.105567 | | 4 1 | 3 1 | 3 | | 0.245883 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.489853 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.197892 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.197930 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.444090 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.245131 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.196633 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.245135 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.196632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8858 Printed all single excitations greater than 0.054142 Printed all double excitations greater than 0.192532 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= 0.593644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342991 9.333266 2 0.593644 16.153863 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 -7.399866851144443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2044 % Double Excitation Contribution : 8.7956 % ||T1||/||T2|| : 3.2201 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 | | 0.951191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191002 Printed all double excitations greater than 0.059315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3849 % Double Excitation Contribution : 97.6151 % ||T1||/||T2|| : 0.1563 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 | | -0.047785 | | 4 1 | 2 1 | 2 | | -0.034864 | | 4 1 | 3 1 | 3 | | -0.142521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.325700 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.367035 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.244952 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.367034 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.360929 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.250945 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.244951 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.250945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8806 Printed all single excitations greater than 0.030886 Printed all double excitations greater than 0.197601 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342991 9.333266 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 -7.650519185399433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2044 % Double Excitation Contribution : 8.7956 % ||T1||/||T2|| : 3.2201 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 | | 0.951191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.102111 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.123786 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.110220 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.121237 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.121039 | | 4 1 1 1 | 4 3 1 1 | 4 3 | 133 | 0.061079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191002 Printed all double excitations greater than 0.059315 ******************************************************************************* -------------------------- 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= 0.702763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3429012917 9.3308187936 2 0.5856513525 15.9363839647 3 0.7027628645 19.1231503140 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.650609116959560 @@ 4 2 -7.407859056170642 @@ 4 3 -7.290747544141506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9306 % Double Excitation Contribution (+/-): 0.0000 % / 2.0694 % ||T1||/||T2|| : 6.8791 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 | | 0.985174 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9364 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 | -0.328503 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8948 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8246 % Double Excitation Contribution (+/-): 0.0000 % / 99.1754 % ||T1||/||T2|| : 0.0912 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 | | 0.018993 | | 4 1 | 2 1 | 2 | | -0.064874 | | 4 1 | 3 1 | 3 | | -0.060608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.511444 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318852 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.294594 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.511444 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.318852 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.294594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.018162 Printed all double excitations greater than 0.199174 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= 0.702763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342901 9.330819 2 0.585651 15.936384 3 0.702763 19.123150 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 -7.290747544141505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9306 % Double Excitation Contribution (+/-): 0.0000 % / 2.0694 % ||T1||/||T2|| : 6.8791 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 | | 0.985174 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9364 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 | -0.328503 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8948 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8246 % Double Excitation Contribution (+/-): 0.0000 % / 99.1754 % ||T1||/||T2|| : 0.0912 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 | | 0.018993 | | 4 1 | 2 1 | 2 | | -0.064874 | | 4 1 | 3 1 | 3 | | -0.060608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.511444 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318852 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.294594 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.511444 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.318852 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.294594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.018162 Printed all double excitations greater than 0.199174 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= 0.585651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342901 9.330819 2 0.585651 15.936384 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 -7.407859056170642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9306 % Double Excitation Contribution (+/-): 0.0000 % / 2.0694 % ||T1||/||T2|| : 6.8791 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 | | 0.985174 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9364 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 | -0.328503 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.373120 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.254977 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.373120 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.376968 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.266660 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.254977 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.266660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8948 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= 0.342901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342901 9.330819 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 -7.650609116959560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9306 % Double Excitation Contribution (+/-): 0.0000 % / 2.0694 % ||T1||/||T2|| : 6.8791 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 | | 0.985174 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.051883 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.063172 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055392 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.062090 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062565 | | 4 1 1 1 | 4 3 1 1 | 4 3 | (-) 133 | -0.031145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028771 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9568235888 Total MP2 energy: -7.9852323894 Total CC2 energy: -7.9852966812 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1558053 | 4.23968 | 34195.315 | 96.32 | | ^1A1 | 2 | 0.2498860 | 6.79974 | 54843.628 | 96.35 | | ^1A1 | 3 | 0.2722961 | 7.40955 | 59762.084 | 95.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1375023 | 3.74163 | 30178.265 | 99.51 | | ^3A1 | 2 | 0.2259734 | 6.14905 | 49595.419 | 99.32 | | ^3A1 | 3 | 0.2712857 | 7.38206 | 59540.322 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1921575 | 5.22887 | 42173.697 | 95.63 | | ^1B1 | 2 | 0.2778116 | 7.55964 | 60972.605 | 95.75 | | ^1B1 | 3 | 0.3560641 | 9.68900 | 78147.032 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1711766 | 4.65795 | 37568.925 | 99.46 | | ^3B1 | 2 | 0.2680641 | 7.29440 | 58833.278 | 99.01 | | ^3B1 | 3 | 0.3360905 | 9.14549 | 73763.346 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1921575 | 5.22887 | 42173.697 | 95.63 | | ^1B2 | 2 | 0.2778116 | 7.55964 | 60972.605 | 95.75 | | ^1B2 | 3 | 0.3560641 | 9.68900 | 78147.032 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1711766 | 4.65795 | 37568.925 | 99.46 | | ^3B2 | 2 | 0.2680641 | 7.29440 | 58833.278 | 99.01 | | ^3B2 | 3 | 0.3360905 | 9.14549 | 73763.346 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3508666 | 9.54757 | 77006.312 | 95.65 | | ^1A2 | 2 | 0.7109050 | 19.34471 | 156025.620 | 0.06 | | ^1A2 | 3 | 0.7885095 | 21.45644 | 173057.837 | 74.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3513484 | 9.56068 | 77112.063 | 99.23 | | ^3A2 | 2 | 0.7107046 | 19.33926 | 155981.630 | 0.00 | | ^3A2 | 3 | 0.7897680 | 21.49068 | 173334.050 | 97.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8294913594 2 ^1A1 -7.7354107245 3 ^1A1 -7.7130005878 1 ^3A1 -7.8477943850 2 ^3A1 -7.7593233216 3 ^3A1 -7.7140110095 1 ^1B1 -7.7931391748 2 ^1B1 -7.7074850485 3 ^1B1 -7.6292325991 1 ^3B1 -7.8141200602 2 ^3B1 -7.7172325390 3 ^3B1 -7.6492061449 1 ^1B2 -7.7931391748 2 ^1B2 -7.7074850485 3 ^1B2 -7.6292325991 1 ^3B2 -7.8141200602 2 ^3B2 -7.7172325390 3 ^3B2 -7.6492061449 1 ^1A2 -7.6344301050 2 ^1A2 -7.2743916423 3 ^1A2 -7.1967871522 1 ^3A2 -7.6339482675 2 ^3A2 -7.2745920754 3 ^3A2 -7.1955286316 Total SCF energy: -7.9568235888 Total RSTAR energy: -7.9852966812 Total CCSD energy: -7.9935104011 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1473716 | 4.01018 | 32344.324 | 91.52 | | ^1A1 | 2 | 0.2419920 | 6.58494 | 53111.108 | 91.98 | | ^1A1 | 3 | 0.2666853 | 7.25687 | 58530.647 | 92.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1347581 | 3.66695 | 29575.978 | 98.78 | | ^3A1 | 2 | 0.2224018 | 6.05186 | 48811.549 | 98.45 | | ^3A1 | 3 | 0.2656008 | 7.22737 | 58292.645 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 | | ^1B1 | 2 | 0.2714558 | 7.38669 | 59577.657 | 91.70 | | ^1B1 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1663377 | 4.52628 | 36506.912 | 98.44 | | ^3B1 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 | | ^3B1 | 3 | 0.3295748 | 8.96819 | 72333.310 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 | | ^1B2 | 2 | 0.2714558 | 7.38669 | 59577.657 | 91.70 | | ^1B2 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1663377 | 4.52628 | 36506.912 | 98.44 | | ^3B2 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 | | ^3B2 | 3 | 0.3295748 | 8.96819 | 72333.310 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3429912 | 9.33327 | 75277.871 | 91.20 | | ^1A2 | 2 | 0.5936436 | 16.15386 | 130289.698 | 2.38 | | ^1A2 | 3 | 0.7177187 | 19.53012 | 157521.044 | 7.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3429013 | 9.33082 | 75258.133 | 97.93 | | ^3A2 | 2 | 0.5856513 | 15.93638 | 128535.612 | 0.00 | | ^3A2 | 3 | 0.7027629 | 19.12315 | 154238.618 | 0.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8461388183 2 ^1A1 -7.7515183849 3 ^1A1 -7.7268251493 1 ^3A1 -7.8587523277 2 ^3A1 -7.7711086154 3 ^3A1 -7.7279095637 1 ^1B1 -7.8096560812 2 ^1B1 -7.7220546179 3 ^1B1 -7.6467427536 1 ^3B1 -7.8271726685 2 ^3B1 -7.7303684423 3 ^3B1 -7.6639355888 1 ^1B2 -7.8096560812 2 ^1B2 -7.7220546179 3 ^1B2 -7.6467427536 1 ^3B2 -7.8271726685 2 ^3B2 -7.7303684423 3 ^3B2 -7.6639355888 1 ^1A2 -7.6505191797 2 ^1A2 -7.3998668510 3 ^1A2 -7.2757917095 1 ^3A2 -7.6506091125 2 ^3A2 -7.4078590562 3 ^3A2 -7.2907475441 Total SCF energy: -7.9568235888 Total RSTAR energy: -7.9935104011 Total CC3 energy: -7.9935104086 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1473716 | 4.01019 | 32344.326 | 91.52 | | ^1A1 | 2 | 0.2419920 | 6.58494 | 53111.108 | 91.98 | | ^1A1 | 3 | 0.2666853 | 7.25687 | 58530.647 | 92.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1347581 | 3.66695 | 29575.977 | 98.78 | | ^3A1 | 2 | 0.2224018 | 6.05186 | 48811.551 | 98.45 | | ^3A1 | 3 | 0.2656008 | 7.22737 | 58292.646 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 | | ^1B1 | 2 | 0.2714558 | 7.38669 | 59577.658 | 91.70 | | ^1B1 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1663377 | 4.52628 | 36506.913 | 98.44 | | ^3B1 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 | | ^3B1 | 3 | 0.3295748 | 8.96819 | 72333.311 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1838543 | 5.00293 | 40351.359 | 91.03 | | ^1B2 | 2 | 0.2714558 | 7.38669 | 59577.658 | 91.70 | | ^1B2 | 3 | 0.3467676 | 9.43603 | 76106.701 | 91.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1663377 | 4.52628 | 36506.913 | 98.44 | | ^3B2 | 2 | 0.2631420 | 7.16046 | 57752.984 | 98.01 | | ^3B2 | 3 | 0.3295748 | 8.96819 | 72333.311 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3429912 | 9.33327 | 75277.872 | 91.20 | | ^1A2 | 2 | 0.5936436 | 16.15386 | 130289.700 | 2.38 | | ^1A2 | 3 | 0.7177187 | 19.53012 | 157521.045 | 7.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3429013 | 9.33082 | 75258.134 | 97.93 | | ^3A2 | 2 | 0.5856514 | 15.93638 | 128535.614 | 0.00 | | ^3A2 | 3 | 0.7027629 | 19.12315 | 154238.619 | 0.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8461388167 2 ^1A1 -7.7515183934 3 ^1A1 -7.7268251540 1 ^3A1 -7.8587523392 2 ^3A1 -7.7711086146 3 ^3A1 -7.7279095686 1 ^1B1 -7.8096560867 2 ^1B1 -7.7220546235 3 ^1B1 -7.6467427599 1 ^3B1 -7.8271726729 2 ^3B1 -7.7303684472 3 ^3B1 -7.6639355921 1 ^1B2 -7.8096560867 2 ^1B2 -7.7220546235 3 ^1B2 -7.6467427599 1 ^3B2 -7.8271726729 2 ^3B2 -7.7303684472 3 ^3B2 -7.6639355921 1 ^1A2 -7.6505191854 2 ^1A2 -7.3998668511 3 ^1A2 -7.2757917098 1 ^3A2 -7.6506091170 2 ^3A2 -7.4078590562 3 ^3A2 -7.2907475441 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 277.029 44.457 Date and time (Linux) : Wed Oct 9 17:26:42 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 38 seconds Total wall time used in DALTON: 44.59 seconds Date and time (Linux) : Wed Oct 9 17:26:42 2019 Host name : nazare063.cluster