************************************************************************ *************** 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 17:25:59 2019 Host name : nazare065.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 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.33913075 Isotope 1 1 : 0.00000000 0.00000000 2.36086925 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-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 -0.3391307518 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.798967 0.000000 1.000000 0.000000 IC 1.798967 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 280927.40 MHz ( 9.370730 cm-1) @ Nuclear repulsion energy : 1.111111111111 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 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 1.34347699 3.41477769 11.39047229 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 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.07 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.488072 -0.581097 -0.167384 -0.067446 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:25:59 2019 Host name : nazare065.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 -7.94157346644 6.93D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.957764 @ MULPOP Li 0.63; H -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97908687419 1.47D-01 -3.75D-02 2 0 0 0 Virial theorem: -V/T = 1.985073 @ MULPOP Li 0.42; H -0.42; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98192627255 2.29D-02 -2.84D-03 2 0 0 0 Virial theorem: -V/T = 1.989619 @ MULPOP Li 0.33; H -0.33; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98203671075 3.19D-03 -1.10D-04 2 0 0 0 Virial theorem: -V/T = 1.989976 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 5 -7.98204028634 5.13D-04 -3.58D-06 2 0 0 0 Virial theorem: -V/T = 1.989945 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 6 -7.98204039646 1.22D-04 -1.10D-07 2 0 0 0 Virial theorem: -V/T = 1.989947 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 7 -7.98204040581 3.20D-05 -9.35D-09 2 0 0 0 Virial theorem: -V/T = 1.989949 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 8 -7.98204040644 1.99D-06 -6.24D-10 2 0 0 0 Virial theorem: -V/T = 1.989950 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 9 -7.98204040644 3.59D-07 -1.26D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.982040406436 3.59D-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 -2.43170347 -0.31005568 0.00189421 0.07099996 0.10515118 0.19705102 0.23116518 0.28587835 0.38847119 0.44009354 0.59855598 0.72686335 0.78177556 0.83797952 0.93600470 1.15442446 1.33607763 1.71105221 2.79716758 3.71924266 3.95825383 4.65124945 2 B1 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114 0.75156306 0.75898949 0.95093566 1.40746346 3.75149596 4.45659424 3 B2 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114 0.75156306 0.75898949 0.95093566 1.40746346 3.75149596 4.45659424 4 A2 0.23116518 0.72686335 0.78177556 3.71924266 E(LUMO) : 0.00189421 au (symmetry 1) - E(HOMO) : -0.31005568 au (symmetry 1) ------------------------------------------ gap : 0.31194989 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.183 0.023 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.982040406436 @ Nuclear repulsion: 1.111111111111 @ Electronic energy: -9.093151517548 @ Final gradient norm: 0.000000359412 Date and time (Linux) : Wed Oct 9 17:25:59 2019 Host name : nazare065.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 0.9939 -0.0089 0.0260 -0.0078 -0.0598 -0.0711 -0.0000 2 Li :s -0.0233 0.7435 -0.1892 0.0672 -0.9524 -0.6905 -0.0000 3 Li :s -0.0102 -0.1224 0.3892 -0.5085 -1.1765 -0.5246 0.0000 4 Li :s 0.0117 -0.2896 -1.0549 0.6845 2.9655 1.0017 -0.0000 5 Li :pz -0.1201 0.7356 0.3612 -0.1295 0.4957 0.2675 0.0000 6 Li :pz 0.0590 -0.3010 -0.0970 -1.2363 0.4407 -1.1653 0.0000 7 Li :pz 0.0468 -0.2701 0.3765 1.4620 -0.5038 0.3784 -0.0000 8 Li :dxx 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 0.1211 9 Li :dyy 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 -0.1211 10 Li :dzz -0.0062 0.0135 -0.0194 0.0492 0.1077 -0.0579 -0.0000 11 Li :dxx 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 -0.5817 12 Li :dyy 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 0.5817 13 Li :dzz 0.0017 -0.0074 0.0190 -0.2018 -0.3766 0.4449 0.0000 14 Li :fxxz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 0.0234 15 Li :fyyz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 -0.0234 16 Li :fzzz 0.0000 -0.0005 0.0006 0.0275 -0.0039 0.0504 0.0000 17 H :s -0.0014 0.7415 0.1148 -0.1492 -0.0315 0.2983 0.0000 18 H :s 0.0309 -0.0945 -0.0043 -0.0873 -0.0270 -0.1732 -0.0000 19 H :s 0.0076 0.0170 0.0608 0.4738 -0.1263 0.1239 -0.0000 21 H :pz -0.0094 -0.0101 -0.0027 0.0237 0.0520 -0.0662 0.0000 24 H :dzz -0.0005 0.0023 -0.0001 0.0029 -0.0019 0.0163 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0070 0.1322 -0.0488 0.1279 0.0000 2 Li :s 0.1120 -0.4180 0.2961 0.2217 0.0000 3 Li :s 3.1986 1.5879 3.6927 1.5187 -0.0000 4 Li :s -0.2440 -1.8123 0.5584 -0.3782 -0.0000 5 Li :pz -1.1187 1.2509 3.5337 0.1370 -0.0000 6 Li :pz 4.9465 -0.1750 0.0644 1.4512 0.0000 7 Li :pz -0.5396 -0.4342 -1.2933 -0.2603 0.0000 8 Li :dxx 0.0648 -0.1596 0.1181 -0.4011 -0.6114 9 Li :dyy 0.0648 -0.1596 0.1181 -0.4011 0.6114 10 Li :dzz -0.1450 -0.4540 0.0148 0.4256 -0.0000 11 Li :dxx -0.3260 0.5572 -0.5434 0.2579 0.3940 12 Li :dyy -0.3260 0.5572 -0.5434 0.2579 -0.3940 13 Li :dzz 1.3641 1.2366 0.9476 0.0792 -0.0000 14 Li :fxxz -0.0539 0.1168 0.2105 -0.0343 0.2747 15 Li :fyyz -0.0539 0.1168 0.2105 -0.0343 -0.2747 16 Li :fzzz -0.0322 0.0698 0.2084 -0.0545 -0.0000 17 H :s -0.5224 -0.2973 -0.3334 0.0157 -0.0000 18 H :s 0.7393 0.5216 0.8897 1.1523 0.0000 19 H :s -5.1623 -1.9353 -6.5604 -2.9899 0.0000 20 H :pz 0.0025 0.0116 -0.0325 -0.0250 0.0000 21 H :pz -0.0037 -0.1376 0.0414 0.2489 -0.0000 22 H :dxx -0.0238 -0.0131 -0.0404 -0.0505 -0.0034 23 H :dyy -0.0238 -0.0131 -0.0404 -0.0505 0.0034 24 H :dzz -0.0247 -0.0091 -0.0271 -0.0589 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000 2 Li :px -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000 3 Li :px 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000 4 Li :dxz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000 5 Li :dxz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000 6 Li :fxxx 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041 7 Li :fxyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124 8 Li :fxzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000 9 H :px 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000 10 H :px 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000 11 H :dxz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000 Orbital 8 9 10 1 Li :px -5.8258 -1.7058 1.0597 2 Li :px 1.5701 1.0221 -0.5793 3 Li :px 2.6570 0.6260 -0.3976 4 Li :dxz 0.0585 -1.0657 0.3429 5 Li :dxz 0.0049 0.0523 -0.1955 6 Li :fxxx 0.4289 0.0773 -0.0377 7 Li :fxyy 0.4289 0.0773 -0.0377 8 Li :fxzz 0.4598 -0.6198 0.0492 9 H :px 0.0077 -0.1379 -0.3882 10 H :px -0.0947 1.9107 -0.0006 11 H :dxz 0.0055 -0.0074 0.9788 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000 2 Li :py -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000 3 Li :py 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000 4 Li :dyz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000 5 Li :dyz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000 6 Li :fxxy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124 7 Li :fyyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041 8 Li :fyzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000 9 H :py 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000 10 H :py 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000 11 H :dyz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000 Orbital 8 9 10 1 Li :py -5.8258 -1.7058 1.0597 2 Li :py 1.5701 1.0221 -0.5793 3 Li :py 2.6570 0.6260 -0.3976 4 Li :dyz 0.0585 -1.0657 0.3429 5 Li :dyz 0.0049 0.0523 -0.1955 6 Li :fxxy 0.4289 0.0773 -0.0377 7 Li :fyyy 0.4289 0.0773 -0.0377 8 Li :fyzz 0.4598 -0.6198 0.0492 9 H :py 0.0077 -0.1379 -0.3882 10 H :py -0.0947 1.9107 -0.0006 11 H :dyz 0.0055 -0.0074 0.9788 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2422 -1.2229 -0.7912 -0.1230 2 Li :dxy 1.1634 0.7880 0.4530 0.0320 3 Li :fxyz -0.0469 0.5493 -0.8374 -0.1803 4 H :dxy 0.0023 -0.0069 0.0125 1.0237 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 17:25:59 2019 Host name : nazare065.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 -2.4317 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0098858624334071 Iter. 1: Coupled cluster CC2 energy : -8.0098830364700948 Iter. 2: Coupled cluster CC2 energy : -8.0099641170603970 Iter. 3: Coupled cluster CC2 energy : -8.0099680566512035 Iter. 4: Coupled cluster CC2 energy : -8.0099666601165040 Iter. 5: Coupled cluster CC2 energy : -8.0099671704836410 Iter. 6: Coupled cluster CC2 energy : -8.0099672285892733 Iter. 7: Coupled cluster CC2 energy : -8.0099672163417512 Iter. 8: Coupled cluster CC2 energy : -8.0099672174595451 CC2 energy converged to within 0.10D-07 is -8.009967217460 Final 2-norm of the CC vector function: 1.58882136D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820404064 Total MP2 energy: -8.0098858624 Total CC2 energy: -8.0099672175 +--------------------------------------------+ ! 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 0.1498931291 4.0787995257 2 0.2450333503 6.6676966395 3 0.2654237206 7.2225468402 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.860074088385163 @@ 1 2 -7.764933867150106 @@ 1 3 -7.744543496840013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0773 % Double Excitation Contribution : 3.9227 % ||T1||/||T2|| : 4.9490 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 | | 0.905544 | | 1 1 | 2 1 | 2 | | -0.201231 | | 1 1 | 3 1 | 3 | | 0.291836 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084364 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104537 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.076262 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.055362 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196038 Printed all double excitations greater than 0.039611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4481 % Double Excitation Contribution : 3.5519 % ||T1||/||T2|| : 5.2109 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 | | 0.882070 | | 1 1 | 3 1 | 3 | | 0.413228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055563 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.092362 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.063406 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.054553 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065894 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.058106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8851 % Double Excitation Contribution : 4.1149 % ||T1||/||T2|| : 4.8272 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 | | -0.361620 | | 1 1 | 2 1 | 2 | | -0.353636 | | 1 1 | 3 1 | 3 | | 0.820611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042076 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.090338 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.082412 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.069209 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.058144 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040570 -------------------------- 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 0.1313811584 3.5750631802 2 0.2204502467 5.9987563610 3 0.2636118557 7.1732434880 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.878586059022152 @@ 1 2 -7.789516970801717 @@ 1 3 -7.746355361749321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4947 % Double Excitation Contribution (+/-): 0.0000 % / 0.5053 % ||T1||/||T2|| : 14.0325 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 | | 0.859248 | | 1 1 | 2 1 | 2 | | -0.358548 | | 1 1 | 3 1 | 3 | | 0.222328 | | 1 1 | 4 1 | 4 | | 0.226084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.028309 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030309 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.023887 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3274 % Double Excitation Contribution (+/-): 0.0000 % / 0.6726 % ||T1||/||T2|| : 12.1524 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 | | 0.281606 | | 1 1 | 2 1 | 2 | | 0.788258 | | 1 1 | 3 1 | 3 | | 0.441070 | | 1 1 | 6 1 | 6 | | 0.222351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046246 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.017056 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018335 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020390 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.023065 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9842 % Double Excitation Contribution (+/-): 0.0000 % / 1.0158 % ||T1||/||T2|| : 9.8715 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 | | -0.400696 | | 1 1 | 2 1 | 2 | | -0.280899 | | 1 1 | 3 1 | 3 | | 0.816494 | | 1 1 | 4 1 | 4 | | 0.241001 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043633 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.030072 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026192 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.020335 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042448 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033259 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.025778 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020157 ******************************************************************************* -------------------------- 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 0.1856075545 5.0506384770 2 0.2707883654 7.3685262517 3 0.3490754533 9.4988262793 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.824359662987202 @@ 2 2 -7.739178852016718 @@ 2 3 -7.660891764112710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4564 % Double Excitation Contribution : 4.5436 % ||T1||/||T2|| : 4.5836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.832238 | | 2 1 | 2 1 | 2 | | 0.485854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082837 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090844 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075887 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.057305 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066032 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050003 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044328 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.052304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195404 Printed all double excitations greater than 0.042631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6625 % Double Excitation Contribution : 4.3375 % ||T1||/||T2|| : 4.6962 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 | | -0.505079 | | 2 1 | 2 1 | 2 | | 0.812429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050105 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068577 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.044175 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073163 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079409 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.074132 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.052079 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.068923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2014 % Double Excitation Contribution : 3.7986 % ||T1||/||T2|| : 5.0324 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 | | 0.966756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.063343 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084608 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.067935 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.076639 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042422 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.070542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038980 ******************************************************************************* -------------------------- 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 0.1672596301 4.5513660576 2 0.2624815672 7.1424867731 3 0.3267539011 8.8914259439 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.842707587353901 @@ 2 2 -7.747485650261368 @@ 2 3 -7.683213316398258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4334 % Double Excitation Contribution (+/-): 0.0000 % / 0.5666 % ||T1||/||T2|| : 13.2469 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 | | 0.753541 | | 2 1 | 2 1 | 2 | | 0.565922 | | 2 1 | 3 1 | 3 | | 0.280348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025787 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032444 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024774 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023170 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026870 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016082 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0180 % Double Excitation Contribution (+/-): 0.0000 % / 0.9820 % ||T1||/||T2|| : 10.0415 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 | | -0.640185 | | 2 1 | 2 1 | 2 | | 0.696364 | | 2 1 | 3 1 | 3 | | 0.224153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032604 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040456 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029141 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027735 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027411 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027538 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032907 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.023116 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020986 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.023528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2643 % Double Excitation Contribution (+/-): 0.0000 % / 0.7357 % ||T1||/||T2|| : 11.6160 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 | | -0.354189 | | 2 1 | 3 1 | 3 | | 0.916436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021706 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019400 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.033947 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036197 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.021129 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017154 ******************************************************************************* -------------------------- 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 0.1856075545 5.0506384770 2 0.2707883654 7.3685262517 3 0.3490754533 9.4988262793 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.824359662987202 @@ 3 2 -7.739178852016717 @@ 3 3 -7.660891764112711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4564 % Double Excitation Contribution : 4.5436 % ||T1||/||T2|| : 4.5836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.832238 | | 3 1 | 2 1 | 2 | | 0.485854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082837 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.090844 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.075887 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.057305 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066032 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050003 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044328 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.052304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195404 Printed all double excitations greater than 0.042631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6625 % Double Excitation Contribution : 4.3375 % ||T1||/||T2|| : 4.6962 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 | | -0.505079 | | 3 1 | 2 1 | 2 | | 0.812429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050105 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068577 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.044175 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.073163 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.079409 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.074132 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.052079 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.068923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2014 % Double Excitation Contribution : 3.7986 % ||T1||/||T2|| : 5.0324 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 | | 0.966756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.063343 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.084608 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.067935 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.076639 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.042422 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.070542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038980 ******************************************************************************* -------------------------- 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 0.1672596301 4.5513660576 2 0.2624815672 7.1424867731 3 0.3267539011 8.8914259439 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.842707587353901 @@ 3 2 -7.747485650261368 @@ 3 3 -7.683213316398259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4334 % Double Excitation Contribution (+/-): 0.0000 % / 0.5666 % ||T1||/||T2|| : 13.2469 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 | | 0.753541 | | 3 1 | 2 1 | 2 | | 0.565922 | | 3 1 | 3 1 | 3 | | 0.280348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025787 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.032444 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024774 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023170 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026870 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016082 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0180 % Double Excitation Contribution (+/-): 0.0000 % / 0.9820 % ||T1||/||T2|| : 10.0415 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 | | -0.640185 | | 3 1 | 2 1 | 2 | | 0.696364 | | 3 1 | 3 1 | 3 | | 0.224153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032604 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040456 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029141 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.027735 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027411 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.027538 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032907 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.023116 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020986 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.023528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2643 % Double Excitation Contribution (+/-): 0.0000 % / 0.7357 % ||T1||/||T2|| : 11.6160 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 | | -0.354189 | | 3 1 | 3 1 | 3 | | 0.916436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.021706 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019400 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.033947 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.036197 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029005 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.021129 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017154 ******************************************************************************* -------------------------- 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 0.3440231074 9.3613449535 2 0.6911375302 18.8068088759 3 0.7764894654 21.1293531775 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.665944110025185 @@ 4 2 -7.318829687270285 @@ 4 3 -7.233477752077270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5355 % Double Excitation Contribution : 4.4645 % ||T1||/||T2|| : 4.6259 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 | | 0.974262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.086576 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.095450 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.088616 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.062645 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.073815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0657 % Double Excitation Contribution : 99.9343 % ||T1||/||T2|| : 0.0256 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 | | 0.025218 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005126 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.6076 % Double Excitation Contribution : 76.3924 % ||T1||/||T2|| : 0.5559 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 | | 0.347965 | | 4 1 | 3 1 | 3 | | 0.332401 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.609411 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.609406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.097175 Printed all double excitations greater than 0.174805 ******************************************************************************* -------------------------- 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 0.3446231214 9.3776721635 2 0.6909024691 18.8004125373 3 0.7789437244 21.1961369617 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.665344096080597 @@ 4 2 -7.319064748394623 @@ 4 3 -7.231023493090788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2153 % Double Excitation Contribution (+/-): 0.0000 % / 0.7847 % ||T1||/||T2|| : 11.2443 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 | | 0.991981 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.036673 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.043267 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.035880 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.030805 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.037040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8004 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 : 21.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0388 % Double Excitation Contribution (+/-): 0.0000 % / 77.9612 % ||T1||/||T2|| : 0.5317 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 | | 0.325897 | | 4 1 | 3 1 | 3 | | 0.336816 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.623693 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.623670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.093891 Printed all double excitations greater than 0.176591 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0099672174595451 Iter. 1: Coupled cluster CCSD energy : -8.0153723015240992 Iter. 2: Coupled cluster CCSD energy : -8.0180046859326293 Iter. 3: Coupled cluster CCSD energy : -8.0180747216044761 Iter. 4: Coupled cluster CCSD energy : -8.0181145944827446 Iter. 5: Coupled cluster CCSD energy : -8.0181141158973741 Iter. 6: Coupled cluster CCSD energy : -8.0181142705953583 Iter. 7: Coupled cluster CCSD energy : -8.0181158620882460 Iter. 8: Coupled cluster CCSD energy : -8.0181163213239266 Iter. 9: Coupled cluster CCSD energy : -8.0181162170532083 Iter. 10: Coupled cluster CCSD energy : -8.0181161732480657 Iter. 11: Coupled cluster CCSD energy : -8.0181161661521188 CCSD energy converged to within 0.10D-07 is -8.018116166152 Final 2-norm of the CC vector function: 6.58261051D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820404064 Total RSTAR energy: -8.0099672175 Total CCSD energy: -8.0181161662 +--------------------------------------------+ ! 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 0.1413082700 3.8451936274 2 0.2371665268 6.4536294820 3 0.2596575869 7.0656423589 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.876807896139518 @@ 1 2 -7.780949639370252 @@ 1 3 -7.758458579299772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0932 % Double Excitation Contribution : 8.9068 % ||T1||/||T2|| : 3.1980 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 | | 0.876719 | | 1 1 | 2 1 | 2 | | -0.207892 | | 1 1 | 3 1 | 3 | | 0.287579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9714 % Double Excitation Contribution : 8.0286 % ||T1||/||T2|| : 3.3846 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 | | 0.851813 | | 1 1 | 3 1 | 3 | | 0.419036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191803 Printed all double excitations greater than 0.056669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9856 % Double Excitation Contribution : 8.0144 % ||T1||/||T2|| : 3.3878 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 | | -0.369721 | | 1 1 | 2 1 | 2 | | -0.354826 | | 1 1 | 3 1 | 3 | | 0.791736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.096729 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.058388 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.098246 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.088337 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.111552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.191818 Printed all double excitations greater than 0.056620 -------------------------- 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 0.1284262342 3.4946556028 2 0.2171211131 5.9081660286 3 0.2579691435 7.0196974794 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.889689931903994 @@ 1 2 -7.800995053055439 @@ 1 3 -7.760147022604503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7363 % Double Excitation Contribution (+/-): 0.0000 % / 1.2637 % ||T1||/||T2|| : 8.8392 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 | | 0.866111 | | 1 1 | 2 1 | 2 | | -0.335672 | | 1 1 | 3 1 | 3 | | 0.239217 | | 1 1 | 4 1 | 4 | | 0.211001 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4559 % Double Excitation Contribution (+/-): 0.0000 % / 1.5441 % ||T1||/||T2|| : 7.9853 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 | | 0.226876 | | 1 1 | 2 1 | 2 | | 0.801692 | | 1 1 | 3 1 | 3 | | 0.444215 | | 1 1 | 6 1 | 6 | | 0.217776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8795 % Double Excitation Contribution (+/-): 0.0000 % / 2.1205 % ||T1||/||T2|| : 6.7940 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 | | -0.404085 | | 1 1 | 2 1 | 2 | | -0.302249 | | 1 1 | 3 1 | 3 | | 0.805886 | | 1 1 | 4 1 | 4 | | 0.224407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047588 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042057 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035056 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031281 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055373 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.049336 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.043644 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029124 ******************************************************************************* -------------------------- 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 0.1772522028 4.8232777929 2 0.2642560599 7.1907731759 3 0.3400199383 9.2524131789 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.840863963335940 @@ 2 2 -7.753860106245915 @@ 2 3 -7.678096227897559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7009 % Double Excitation Contribution : 9.2991 % ||T1||/||T2|| : 3.1231 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 | | 0.800315 | | 2 1 | 2 1 | 2 | | 0.487553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4304 % Double Excitation Contribution : 8.5696 % ||T1||/||T2|| : 3.2664 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 | | -0.515623 | | 2 1 | 2 1 | 2 | | 0.779039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2523 % Double Excitation Contribution : 8.7477 % ||T1||/||T2|| : 3.2298 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 | | 0.937924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059153 ******************************************************************************* -------------------------- 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 0.1620111525 4.4085477175 2 0.2573372415 7.0025025498 3 0.3205133289 8.7216113380 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856105013632140 @@ 2 2 -7.760778924657960 @@ 2 3 -7.697602837219041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.0000 % / 1.6626 % ||T1||/||T2|| : 7.6908 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 | | 0.754096 | | 2 1 | 2 1 | 2 | | 0.563121 | | 2 1 | 3 1 | 3 | | 0.267793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0000 % / 2.0472 % ||T1||/||T2|| : 6.9171 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 | | -0.629555 | | 2 1 | 2 1 | 2 | | 0.702392 | | 2 1 | 3 1 | 3 | | 0.209445 | | 2 1 | 4 1 | 4 | | -0.199609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1010 % Double Excitation Contribution (+/-): 0.0000 % / 1.8990 % ||T1||/||T2|| : 7.1874 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 | | -0.324790 | | 2 1 | 3 1 | 3 | | 0.921239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027561 ******************************************************************************* -------------------------- 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 0.1772522028 4.8232777929 2 0.2642560599 7.1907731759 3 0.3400199383 9.2524131789 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.840863963335939 @@ 3 2 -7.753860106245916 @@ 3 3 -7.678096227897558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7009 % Double Excitation Contribution : 9.2991 % ||T1||/||T2|| : 3.1231 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 | | 0.800315 | | 3 1 | 2 1 | 2 | | 0.487553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4304 % Double Excitation Contribution : 8.5696 % ||T1||/||T2|| : 3.2664 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 | | -0.515623 | | 3 1 | 2 1 | 2 | | 0.779039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2523 % Double Excitation Contribution : 8.7477 % ||T1||/||T2|| : 3.2298 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 | | 0.937924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059153 ******************************************************************************* -------------------------- 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 0.1620111525 4.4085477175 2 0.2573372415 7.0025025498 3 0.3205133289 8.7216113380 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856105013632140 @@ 3 2 -7.760778924657960 @@ 3 3 -7.697602837219041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.0000 % / 1.6626 % ||T1||/||T2|| : 7.6908 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 | | 0.754096 | | 3 1 | 2 1 | 2 | | 0.563121 | | 3 1 | 3 1 | 3 | | 0.267793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0000 % / 2.0472 % ||T1||/||T2|| : 6.9171 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 | | -0.629555 | | 3 1 | 2 1 | 2 | | 0.702392 | | 3 1 | 3 1 | 3 | | 0.209445 | | 3 1 | 4 1 | 4 | | -0.199609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1010 % Double Excitation Contribution (+/-): 0.0000 % / 1.8990 % ||T1||/||T2|| : 7.1874 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 | | -0.324790 | | 3 1 | 3 1 | 3 | | 0.921239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027561 ******************************************************************************* -------------------------- 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 0.3362256326 9.1491648688 2 0.5821469041 15.8410230738 3 0.7032109714 19.1353439221 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.681890533593695 @@ 4 2 -7.435969262061863 @@ 4 3 -7.314905194801341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0024 % Double Excitation Contribution : 8.9976 % ||T1||/||T2|| : 3.1803 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 | | 0.950494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190790 Printed all double excitations greater than 0.059992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7203 % Double Excitation Contribution : 98.2797 % ||T1||/||T2|| : 0.1323 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 | | -0.038661 | | 4 1 | 3 1 | 3 | | -0.123534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8983 Printed all single excitations greater than 0.026232 Printed all double excitations greater than 0.198272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9943 % Double Excitation Contribution : 95.0057 % ||T1||/||T2|| : 0.2293 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 | | 0.075193 | | 4 1 | 3 1 | 3 | | 0.207874 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.510009 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.484428 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.281150 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.281152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8377 Printed all single excitations greater than 0.044696 Printed all double excitations greater than 0.194942 ******************************************************************************* -------------------------- 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 0.3361133279 9.1461089023 2 0.5744896797 15.6326593977 3 0.6863852789 18.6774935405 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.682002838300003 @@ 4 2 -7.443626486500648 @@ 4 3 -7.331730887242687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8671 % Double Excitation Contribution (+/-): 0.0000 % / 2.1329 % ||T1||/||T2|| : 6.7738 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 | | 0.985274 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6327 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 | -0.369749 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6565 % Double Excitation Contribution (+/-): 0.0000 % / 99.3435 % ||T1||/||T2|| : 0.0813 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 | | -0.019040 | | 4 1 | 2 1 | 2 | | 0.056031 | | 4 1 | 3 1 | 3 | | 0.055322 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.515772 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.348564 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.253979 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.515772 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.348564 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.253979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.016204 Printed all double excitations greater than 0.199342 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0181161661521188 Iter. 1: Coupled cluster CC3 energy : -8.0181161733010136 CC3 energy converged to within 0.10D-07 is -8.018116173301 Final 2-norm of the CC vector function: 2.23252598D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820404064 Total RSTAR energy: -8.0181161662 Total CC3 energy: -8.0181161733 +--------------------------------------------+ ! 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= 0.259658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1413082812 3.8451939330 2 0.2371665259 6.4536294582 3 0.2596575900 7.0656424434 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.876807892057973 @@ 1 2 -7.780949647395140 @@ 1 3 -7.758458583342470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0932 % Double Excitation Contribution : 8.9068 % ||T1||/||T2|| : 3.1980 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 | | 0.876719 | | 1 1 | 2 1 | 2 | | -0.207892 | | 1 1 | 3 1 | 3 | | 0.287579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9714 % Double Excitation Contribution : 8.0286 % ||T1||/||T2|| : 3.3846 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 | | 0.851813 | | 1 1 | 3 1 | 3 | | 0.419036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191803 Printed all double excitations greater than 0.056669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9856 % Double Excitation Contribution : 8.0144 % ||T1||/||T2|| : 3.3878 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 | | -0.369721 | | 1 1 | 2 1 | 2 | | -0.354826 | | 1 1 | 3 1 | 3 | | 0.791736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.096729 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.058388 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.098246 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.088337 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.111552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.191818 Printed all double excitations greater than 0.056620 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= 0.259658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141308 3.845194 2 0.237167 6.453629 3 0.259658 7.065642 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 -7.758458583342470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0932 % Double Excitation Contribution : 8.9068 % ||T1||/||T2|| : 3.1980 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 | | 0.876719 | | 1 1 | 2 1 | 2 | | -0.207892 | | 1 1 | 3 1 | 3 | | 0.287579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9714 % Double Excitation Contribution : 8.0286 % ||T1||/||T2|| : 3.3846 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 | | 0.851813 | | 1 1 | 3 1 | 3 | | 0.419036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191803 Printed all double excitations greater than 0.056669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9856 % Double Excitation Contribution : 8.0144 % ||T1||/||T2|| : 3.3878 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 | | -0.369721 | | 1 1 | 2 1 | 2 | | -0.354826 | | 1 1 | 3 1 | 3 | | 0.791736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.096729 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106148 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.058388 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.098246 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.088337 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.111552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.191818 Printed all double excitations greater than 0.056620 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= 0.237167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141308 3.845194 2 0.237167 6.453629 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 -7.780949647395141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0932 % Double Excitation Contribution : 8.9068 % ||T1||/||T2|| : 3.1980 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 | | 0.876719 | | 1 1 | 2 1 | 2 | | -0.207892 | | 1 1 | 3 1 | 3 | | 0.287579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9714 % Double Excitation Contribution : 8.0286 % ||T1||/||T2|| : 3.3846 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 | | 0.851813 | | 1 1 | 3 1 | 3 | | 0.419036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080433 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.070145 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090856 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.111309 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191803 Printed all double excitations greater than 0.056669 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141308 3.845194 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 -7.876807892057972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0932 % Double Excitation Contribution : 8.9068 % ||T1||/||T2|| : 3.1980 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 | | 0.876719 | | 1 1 | 2 1 | 2 | | -0.207892 | | 1 1 | 3 1 | 3 | | 0.287579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100123 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.142463 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121462 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.096825 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.121775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190885 Printed all double excitations greater than 0.059689 -------------------------- 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= 0.257969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284262298 3.4946554829 2 0.2171211228 5.9081662916 3 0.2579691473 7.0196975828 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.889689943458833 @@ 1 2 -7.800995050537225 @@ 1 3 -7.760147025952201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7363 % Double Excitation Contribution (+/-): 0.0000 % / 1.2637 % ||T1||/||T2|| : 8.8392 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 | | 0.866111 | | 1 1 | 2 1 | 2 | | -0.335672 | | 1 1 | 3 1 | 3 | | 0.239217 | | 1 1 | 4 1 | 4 | | 0.211001 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4559 % Double Excitation Contribution (+/-): 0.0000 % / 1.5441 % ||T1||/||T2|| : 7.9853 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 | | 0.226877 | | 1 1 | 2 1 | 2 | | 0.801692 | | 1 1 | 3 1 | 3 | | 0.444215 | | 1 1 | 6 1 | 6 | | 0.217776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8795 % Double Excitation Contribution (+/-): 0.0000 % / 2.1205 % ||T1||/||T2|| : 6.7940 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 | | -0.404085 | | 1 1 | 2 1 | 2 | | -0.302249 | | 1 1 | 3 1 | 3 | | 0.805886 | | 1 1 | 4 1 | 4 | | 0.224407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047588 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042057 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035056 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031281 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055373 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.049336 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.043644 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029124 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= 0.257969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128426 3.494655 2 0.217121 5.908166 3 0.257969 7.019698 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 -7.760147025952201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7363 % Double Excitation Contribution (+/-): 0.0000 % / 1.2637 % ||T1||/||T2|| : 8.8392 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 | | 0.866111 | | 1 1 | 2 1 | 2 | | -0.335672 | | 1 1 | 3 1 | 3 | | 0.239217 | | 1 1 | 4 1 | 4 | | 0.211001 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4559 % Double Excitation Contribution (+/-): 0.0000 % / 1.5441 % ||T1||/||T2|| : 7.9853 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 | | 0.226877 | | 1 1 | 2 1 | 2 | | 0.801692 | | 1 1 | 3 1 | 3 | | 0.444215 | | 1 1 | 6 1 | 6 | | 0.217776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8795 % Double Excitation Contribution (+/-): 0.0000 % / 2.1205 % ||T1||/||T2|| : 6.7940 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 | | -0.404085 | | 1 1 | 2 1 | 2 | | -0.302249 | | 1 1 | 3 1 | 3 | | 0.805886 | | 1 1 | 4 1 | 4 | | 0.224407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047588 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042057 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035056 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031281 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.055373 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.049336 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.043644 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.055053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197868 Printed all double excitations greater than 0.029124 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= 0.217121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128426 3.494655 2 0.217121 5.908166 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 -7.800995050537225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7363 % Double Excitation Contribution (+/-): 0.0000 % / 1.2637 % ||T1||/||T2|| : 8.8392 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 | | 0.866111 | | 1 1 | 2 1 | 2 | | -0.335672 | | 1 1 | 3 1 | 3 | | 0.239217 | | 1 1 | 4 1 | 4 | | 0.211001 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4559 % Double Excitation Contribution (+/-): 0.0000 % / 1.5441 % ||T1||/||T2|| : 7.9853 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 | | 0.226877 | | 1 1 | 2 1 | 2 | | 0.801692 | | 1 1 | 3 1 | 3 | | 0.444215 | | 1 1 | 6 1 | 6 | | 0.217776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059426 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025211 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024891 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034663 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.033451 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046900 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024852 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128426 3.494655 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 -7.889689943458833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7363 % Double Excitation Contribution (+/-): 0.0000 % / 1.2637 % ||T1||/||T2|| : 8.8392 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 | | 0.866111 | | 1 1 | 2 1 | 2 | | -0.335672 | | 1 1 | 3 1 | 3 | | 0.239217 | | 1 1 | 4 1 | 4 | | 0.211001 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039588 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042996 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.040309 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.056088 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022483 ******************************************************************************* -------------------------- 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= 0.340020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772522053 4.8232778608 2 0.2642560623 7.1907732407 3 0.3400199397 9.2524132192 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.840863967987490 @@ 2 2 -7.753860111013234 @@ 2 3 -7.678096233563598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7009 % Double Excitation Contribution : 9.2991 % ||T1||/||T2|| : 3.1231 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 | | 0.800315 | | 2 1 | 2 1 | 2 | | 0.487553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4304 % Double Excitation Contribution : 8.5696 % ||T1||/||T2|| : 3.2664 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 | | -0.515623 | | 2 1 | 2 1 | 2 | | 0.779039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2523 % Double Excitation Contribution : 8.7477 % ||T1||/||T2|| : 3.2298 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 | | 0.937924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059153 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= 0.340020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177252 4.823278 2 0.264256 7.190773 3 0.340020 9.252413 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 -7.678096233563599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7009 % Double Excitation Contribution : 9.2991 % ||T1||/||T2|| : 3.1231 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 | | 0.800315 | | 2 1 | 2 1 | 2 | | 0.487553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4304 % Double Excitation Contribution : 8.5696 % ||T1||/||T2|| : 3.2664 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 | | -0.515623 | | 2 1 | 2 1 | 2 | | 0.779039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2523 % Double Excitation Contribution : 8.7477 % ||T1||/||T2|| : 3.2298 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 | | 0.937924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059153 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= 0.264256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177252 4.823278 2 0.264256 7.190773 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 -7.753860111013234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7009 % Double Excitation Contribution : 9.2991 % ||T1||/||T2|| : 3.1231 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 | | 0.800315 | | 2 1 | 2 1 | 2 | | 0.487553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4304 % Double Excitation Contribution : 8.5696 % ||T1||/||T2|| : 3.2664 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 | | -0.515623 | | 2 1 | 2 1 | 2 | | 0.779039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177252 4.823278 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 -7.840863967987490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7009 % Double Excitation Contribution : 9.2991 % ||T1||/||T2|| : 3.1231 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 | | 0.800315 | | 2 1 | 2 1 | 2 | | 0.487553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 ******************************************************************************* -------------------------- 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= 0.320513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1620111567 4.4085478302 2 0.2573372452 7.0025026519 3 0.3205133346 8.7216114910 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.856105016640918 @@ 2 2 -7.760778928055779 @@ 2 3 -7.697602838744982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.0000 % / 1.6626 % ||T1||/||T2|| : 7.6908 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 | | 0.754096 | | 2 1 | 2 1 | 2 | | 0.563121 | | 2 1 | 3 1 | 3 | | 0.267793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0000 % / 2.0472 % ||T1||/||T2|| : 6.9171 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 | | -0.629555 | | 2 1 | 2 1 | 2 | | 0.702392 | | 2 1 | 3 1 | 3 | | 0.209445 | | 2 1 | 4 1 | 4 | | -0.199609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1010 % Double Excitation Contribution (+/-): 0.0000 % / 1.8990 % ||T1||/||T2|| : 7.1874 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 | | -0.324790 | | 2 1 | 3 1 | 3 | | 0.921239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027561 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= 0.320513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162011 4.408548 2 0.257337 7.002503 3 0.320513 8.721611 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 -7.697602838744982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.0000 % / 1.6626 % ||T1||/||T2|| : 7.6908 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 | | 0.754096 | | 2 1 | 2 1 | 2 | | 0.563121 | | 2 1 | 3 1 | 3 | | 0.267793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0000 % / 2.0472 % ||T1||/||T2|| : 6.9171 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 | | -0.629555 | | 2 1 | 2 1 | 2 | | 0.702392 | | 2 1 | 3 1 | 3 | | 0.209445 | | 2 1 | 4 1 | 4 | | -0.199609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1010 % Double Excitation Contribution (+/-): 0.0000 % / 1.8990 % ||T1||/||T2|| : 7.1874 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 | | -0.324790 | | 2 1 | 3 1 | 3 | | 0.921239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027561 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= 0.257337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162011 4.408548 2 0.257337 7.002503 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 -7.760778928055779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.0000 % / 1.6626 % ||T1||/||T2|| : 7.6908 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 | | 0.754096 | | 2 1 | 2 1 | 2 | | 0.563121 | | 2 1 | 3 1 | 3 | | 0.267793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0000 % / 2.0472 % ||T1||/||T2|| : 6.9171 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 | | -0.629555 | | 2 1 | 2 1 | 2 | | 0.702392 | | 2 1 | 3 1 | 3 | | 0.209445 | | 2 1 | 4 1 | 4 | | -0.199609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162011 4.408548 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 -7.856105016640918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.0000 % / 1.6626 % ||T1||/||T2|| : 7.6908 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 | | 0.754096 | | 2 1 | 2 1 | 2 | | 0.563121 | | 2 1 | 3 1 | 3 | | 0.267793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025788 ******************************************************************************* -------------------------- 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= 0.340020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772522053 4.8232778608 2 0.2642560623 7.1907732407 3 0.3400199397 9.2524132192 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.840863967987489 @@ 3 2 -7.753860111013234 @@ 3 3 -7.678096233563599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7009 % Double Excitation Contribution : 9.2991 % ||T1||/||T2|| : 3.1231 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 | | 0.800315 | | 3 1 | 2 1 | 2 | | 0.487553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4304 % Double Excitation Contribution : 8.5696 % ||T1||/||T2|| : 3.2664 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 | | -0.515623 | | 3 1 | 2 1 | 2 | | 0.779039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2523 % Double Excitation Contribution : 8.7477 % ||T1||/||T2|| : 3.2298 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 | | 0.937924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059153 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= 0.340020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177252 4.823278 2 0.264256 7.190773 3 0.340020 9.252413 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 -7.678096233563599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7009 % Double Excitation Contribution : 9.2991 % ||T1||/||T2|| : 3.1231 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 | | 0.800315 | | 3 1 | 2 1 | 2 | | 0.487553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4304 % Double Excitation Contribution : 8.5696 % ||T1||/||T2|| : 3.2664 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 | | -0.515623 | | 3 1 | 2 1 | 2 | | 0.779039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2523 % Double Excitation Contribution : 8.7477 % ||T1||/||T2|| : 3.2298 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 | | 0.937924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.096556 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.130880 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.109831 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.122456 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.127905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059153 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= 0.264256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177252 4.823278 2 0.264256 7.190773 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 -7.753860111013234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7009 % Double Excitation Contribution : 9.2991 % ||T1||/||T2|| : 3.1231 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 | | 0.800315 | | 3 1 | 2 1 | 2 | | 0.487553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4304 % Double Excitation Contribution : 8.5696 % ||T1||/||T2|| : 3.2664 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 | | -0.515623 | | 3 1 | 2 1 | 2 | | 0.779039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075609 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.064835 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.068048 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.092444 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.104211 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.103823 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.083873 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.111581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177252 4.823278 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 -7.840863967987489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7009 % Double Excitation Contribution : 9.2991 % ||T1||/||T2|| : 3.1231 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 | | 0.800315 | | 3 1 | 2 1 | 2 | | 0.487553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096759 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.114078 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.102950 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.091787 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.112836 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.065694 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.070246 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073486 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.072209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.190474 Printed all double excitations greater than 0.060989 ******************************************************************************* -------------------------- 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= 0.320513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1620111567 4.4085478302 2 0.2573372452 7.0025026519 3 0.3205133346 8.7216114910 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.856105016640918 @@ 3 2 -7.760778928055779 @@ 3 3 -7.697602838744983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.0000 % / 1.6626 % ||T1||/||T2|| : 7.6908 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 | | 0.754096 | | 3 1 | 2 1 | 2 | | 0.563121 | | 3 1 | 3 1 | 3 | | 0.267793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0000 % / 2.0472 % ||T1||/||T2|| : 6.9171 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 | | -0.629555 | | 3 1 | 2 1 | 2 | | 0.702392 | | 3 1 | 3 1 | 3 | | 0.209445 | | 3 1 | 4 1 | 4 | | -0.199609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1010 % Double Excitation Contribution (+/-): 0.0000 % / 1.8990 % ||T1||/||T2|| : 7.1874 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 | | -0.324790 | | 3 1 | 3 1 | 3 | | 0.921239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027561 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= 0.320513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162011 4.408548 2 0.257337 7.002503 3 0.320513 8.721611 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 -7.697602838744983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.0000 % / 1.6626 % ||T1||/||T2|| : 7.6908 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 | | 0.754096 | | 3 1 | 2 1 | 2 | | 0.563121 | | 3 1 | 3 1 | 3 | | 0.267793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0000 % / 2.0472 % ||T1||/||T2|| : 6.9171 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 | | -0.629555 | | 3 1 | 2 1 | 2 | | 0.702392 | | 3 1 | 3 1 | 3 | | 0.209445 | | 3 1 | 4 1 | 4 | | -0.199609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1010 % Double Excitation Contribution (+/-): 0.0000 % / 1.8990 % ||T1||/||T2|| : 7.1874 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 | | -0.324790 | | 3 1 | 3 1 | 3 | | 0.921239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028860 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.051961 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.056912 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047938 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.041010 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027561 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= 0.257337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162011 4.408548 2 0.257337 7.002503 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 -7.760778928055779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.0000 % / 1.6626 % ||T1||/||T2|| : 7.6908 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 | | 0.754096 | | 3 1 | 2 1 | 2 | | 0.563121 | | 3 1 | 3 1 | 3 | | 0.267793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0000 % / 2.0472 % ||T1||/||T2|| : 6.9171 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 | | -0.629555 | | 3 1 | 2 1 | 2 | | 0.702392 | | 3 1 | 3 1 | 3 | | 0.209445 | | 3 1 | 4 1 | 4 | | -0.199609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036694 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046195 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038735 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.040252 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045941 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.037680 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.045897 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.038243 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.035663 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.043677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162011 4.408548 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 -7.856105016640917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3374 % Double Excitation Contribution (+/-): 0.0000 % / 1.6626 % ||T1||/||T2|| : 7.6908 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 | | 0.754096 | | 3 1 | 2 1 | 2 | | 0.563121 | | 3 1 | 3 1 | 3 | | 0.267793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038979 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048049 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041413 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.039484 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048764 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026214 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.031411 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.029038 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025788 ******************************************************************************* -------------------------- 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= 0.703211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3362256349 9.1491649313 2 0.5821469112 15.8410232665 3 0.7032109783 19.1353441102 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.681890538444606 @@ 4 2 -7.435969262130582 @@ 4 3 -7.314905195036822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0024 % Double Excitation Contribution : 8.9976 % ||T1||/||T2|| : 3.1803 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 | | 0.950494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190790 Printed all double excitations greater than 0.059992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7203 % Double Excitation Contribution : 98.2797 % ||T1||/||T2|| : 0.1323 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 | | -0.038661 | | 4 1 | 3 1 | 3 | | -0.123534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8983 Printed all single excitations greater than 0.026232 Printed all double excitations greater than 0.198272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9943 % Double Excitation Contribution : 95.0057 % ||T1||/||T2|| : 0.2293 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 | | 0.075193 | | 4 1 | 3 1 | 3 | | 0.207874 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.510009 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.484428 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.281150 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.281152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8377 Printed all single excitations greater than 0.044696 Printed all double excitations greater than 0.194942 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= 0.703211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336226 9.149165 2 0.582147 15.841023 3 0.703211 19.135344 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 -7.314905195036822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0024 % Double Excitation Contribution : 8.9976 % ||T1||/||T2|| : 3.1803 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 | | 0.950494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190790 Printed all double excitations greater than 0.059992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7203 % Double Excitation Contribution : 98.2797 % ||T1||/||T2|| : 0.1323 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 | | -0.038661 | | 4 1 | 3 1 | 3 | | -0.123534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8983 Printed all single excitations greater than 0.026232 Printed all double excitations greater than 0.198272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9943 % Double Excitation Contribution : 95.0057 % ||T1||/||T2|| : 0.2293 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 | | 0.075193 | | 4 1 | 3 1 | 3 | | 0.207874 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.510009 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.484428 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.281150 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.281152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8377 Printed all single excitations greater than 0.044696 Printed all double excitations greater than 0.194942 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= 0.582147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336226 9.149165 2 0.582147 15.841023 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 -7.435969262130583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0024 % Double Excitation Contribution : 8.9976 % ||T1||/||T2|| : 3.1803 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 | | 0.950494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190790 Printed all double excitations greater than 0.059992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7203 % Double Excitation Contribution : 98.2797 % ||T1||/||T2|| : 0.1323 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 | | -0.038661 | | 4 1 | 3 1 | 3 | | -0.123534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.367203 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.372272 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.273606 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.372271 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.322428 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.249529 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.273606 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.249529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8983 Printed all single excitations greater than 0.026232 Printed all double excitations greater than 0.198272 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336226 9.149165 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 -7.681890538444606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0024 % Double Excitation Contribution : 8.9976 % ||T1||/||T2|| : 3.1803 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 | | 0.950494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.108325 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.129766 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.117198 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.105570 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.130242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190790 Printed all double excitations greater than 0.059992 ******************************************************************************* -------------------------- 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= 0.686385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3361133323 9.1461090237 2 0.5744896868 15.6326595922 3 0.6863852861 18.6774937352 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.682002840985222 @@ 4 2 -7.443626486500650 @@ 4 3 -7.331730887236793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8671 % Double Excitation Contribution (+/-): 0.0000 % / 2.1329 % ||T1||/||T2|| : 6.7738 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 | | 0.985274 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6327 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 | -0.369749 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6565 % Double Excitation Contribution (+/-): 0.0000 % / 99.3435 % ||T1||/||T2|| : 0.0813 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 | | -0.019040 | | 4 1 | 2 1 | 2 | | 0.056031 | | 4 1 | 3 1 | 3 | | 0.055322 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.515772 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.348564 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.253979 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.515772 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.348564 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.253979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.016204 Printed all double excitations greater than 0.199342 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= 0.686385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336113 9.146109 2 0.574490 15.632660 3 0.686385 18.677494 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 -7.331730887236793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8671 % Double Excitation Contribution (+/-): 0.0000 % / 2.1329 % ||T1||/||T2|| : 6.7738 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 | | 0.985274 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6327 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 | -0.369749 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6565 % Double Excitation Contribution (+/-): 0.0000 % / 99.3435 % ||T1||/||T2|| : 0.0813 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 | | -0.019040 | | 4 1 | 2 1 | 2 | | 0.056031 | | 4 1 | 3 1 | 3 | | 0.055322 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.515772 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.348564 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.253979 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.515772 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.348564 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.253979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.016204 Printed all double excitations greater than 0.199342 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= 0.574490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336113 9.146109 2 0.574490 15.632660 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 -7.443626486500650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8671 % Double Excitation Contribution (+/-): 0.0000 % / 2.1329 % ||T1||/||T2|| : 6.7738 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 | | 0.985274 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6327 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 | -0.369749 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.377300 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.285234 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.377300 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.336497 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.266362 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.285234 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.266362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 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= 0.336113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336113 9.146109 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 -7.682002840985222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8671 % Double Excitation Contribution (+/-): 0.0000 % / 2.1329 % ||T1||/||T2|| : 6.7738 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 | | 0.985274 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.055142 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.066328 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.059008 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.054141 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.067368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029209 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9820404064 Total MP2 energy: -8.0098858624 Total CC2 energy: -8.0099672175 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1498931 | 4.07880 | 32897.739 | 96.08 | | ^1A1 | 2 | 0.2450334 | 6.66770 | 53778.604 | 96.45 | | ^1A1 | 3 | 0.2654237 | 7.22255 | 58253.773 | 95.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1313812 | 3.57506 | 28834.831 | 99.49 | | ^3A1 | 2 | 0.2204502 | 5.99876 | 48383.236 | 99.33 | | ^3A1 | 3 | 0.2636119 | 7.17324 | 57856.114 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1856076 | 5.05064 | 40736.149 | 95.46 | | ^1B1 | 2 | 0.2707884 | 7.36853 | 59431.176 | 95.66 | | ^1B1 | 3 | 0.3490755 | 9.49883 | 76613.206 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1672596 | 4.55137 | 36709.245 | 99.43 | | ^3B1 | 2 | 0.2624816 | 7.14249 | 57608.045 | 99.02 | | ^3B1 | 3 | 0.3267539 | 8.89143 | 71714.191 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1856076 | 5.05064 | 40736.149 | 95.46 | | ^1B2 | 2 | 0.2707884 | 7.36853 | 59431.176 | 95.66 | | ^1B2 | 3 | 0.3490755 | 9.49883 | 76613.206 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1672596 | 4.55137 | 36709.245 | 99.43 | | ^3B2 | 2 | 0.2624816 | 7.14249 | 57608.045 | 99.02 | | ^3B2 | 3 | 0.3267539 | 8.89143 | 71714.191 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3440231 | 9.36134 | 75504.344 | 95.54 | | ^1A2 | 2 | 0.6911375 | 18.80681 | 151687.153 | 0.07 | | ^1A2 | 3 | 0.7764895 | 21.12935 | 170419.738 | 23.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3446231 | 9.37767 | 75636.032 | 99.22 | | ^3A2 | 2 | 0.6909025 | 18.80041 | 151635.563 | 0.00 | | ^3A2 | 3 | 0.7789437 | 21.19614 | 170958.385 | 22.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8600740884 2 ^1A1 -7.7649338672 3 ^1A1 -7.7445434968 1 ^3A1 -7.8785860590 2 ^3A1 -7.7895169708 3 ^3A1 -7.7463553617 1 ^1B1 -7.8243596630 2 ^1B1 -7.7391788520 3 ^1B1 -7.6608917641 1 ^3B1 -7.8427075874 2 ^3B1 -7.7474856503 3 ^3B1 -7.6832133164 1 ^1B2 -7.8243596630 2 ^1B2 -7.7391788520 3 ^1B2 -7.6608917641 1 ^3B2 -7.8427075874 2 ^3B2 -7.7474856503 3 ^3B2 -7.6832133164 1 ^1A2 -7.6659441100 2 ^1A2 -7.3188296873 3 ^1A2 -7.2334777521 1 ^3A2 -7.6653440961 2 ^3A2 -7.3190647484 3 ^3A2 -7.2310234931 Total SCF energy: -7.9820404064 Total RSTAR energy: -8.0099672175 Total CCSD energy: -8.0181161662 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1413083 | 3.84519 | 31013.580 | 91.09 | | ^1A1 | 2 | 0.2371665 | 6.45363 | 52052.036 | 91.97 | | ^1A1 | 3 | 0.2596576 | 7.06564 | 56988.253 | 91.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1284262 | 3.49466 | 28186.300 | 98.74 | | ^3A1 | 2 | 0.2171211 | 5.90817 | 47652.576 | 98.46 | | ^3A1 | 3 | 0.2579691 | 7.01970 | 56617.682 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 | | ^1B1 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 | | ^1B1 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1620112 | 4.40855 | 35557.338 | 98.34 | | ^3B1 | 2 | 0.2573372 | 7.00250 | 56478.996 | 97.95 | | ^3B1 | 3 | 0.3205133 | 8.72161 | 70344.544 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 | | ^1B2 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 | | ^1B2 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1620112 | 4.40855 | 35557.338 | 98.34 | | ^3B2 | 2 | 0.2573372 | 7.00250 | 56478.996 | 97.95 | | ^3B2 | 3 | 0.3205133 | 8.72161 | 70344.544 | 98.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3362256 | 9.14916 | 73792.996 | 91.00 | | ^1A2 | 2 | 0.5821469 | 15.84102 | 127766.476 | 1.72 | | ^1A2 | 3 | 0.7032110 | 19.13534 | 154336.967 | 4.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3361133 | 9.14611 | 73768.348 | 97.87 | | ^3A2 | 2 | 0.5744897 | 15.63266 | 126085.910 | 0.00 | | ^3A2 | 3 | 0.6863853 | 18.67749 | 150644.155 | 0.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8768078961 2 ^1A1 -7.7809496394 3 ^1A1 -7.7584585793 1 ^3A1 -7.8896899319 2 ^3A1 -7.8009950531 3 ^3A1 -7.7601470226 1 ^1B1 -7.8408639633 2 ^1B1 -7.7538601062 3 ^1B1 -7.6780962279 1 ^3B1 -7.8561050136 2 ^3B1 -7.7607789247 3 ^3B1 -7.6976028372 1 ^1B2 -7.8408639633 2 ^1B2 -7.7538601062 3 ^1B2 -7.6780962279 1 ^3B2 -7.8561050136 2 ^3B2 -7.7607789247 3 ^3B2 -7.6976028372 1 ^1A2 -7.6818905336 2 ^1A2 -7.4359692621 3 ^1A2 -7.3149051948 1 ^3A2 -7.6820028383 2 ^3A2 -7.4436264865 3 ^3A2 -7.3317308872 Total SCF energy: -7.9820404064 Total RSTAR energy: -8.0181161662 Total CC3 energy: -8.0181161733 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1413083 | 3.84519 | 31013.583 | 91.09 | | ^1A1 | 2 | 0.2371665 | 6.45363 | 52052.035 | 91.97 | | ^1A1 | 3 | 0.2596576 | 7.06564 | 56988.253 | 91.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1284262 | 3.49466 | 28186.299 | 98.74 | | ^3A1 | 2 | 0.2171211 | 5.90817 | 47652.578 | 98.46 | | ^3A1 | 3 | 0.2579691 | 7.01970 | 56617.683 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 | | ^1B1 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 | | ^1B1 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1620112 | 4.40855 | 35557.339 | 98.34 | | ^3B1 | 2 | 0.2573372 | 7.00250 | 56478.997 | 97.95 | | ^3B1 | 3 | 0.3205133 | 8.72161 | 70344.545 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1772522 | 4.82328 | 38902.362 | 90.70 | | ^1B2 | 2 | 0.2642561 | 7.19077 | 57997.501 | 91.43 | | ^1B2 | 3 | 0.3400199 | 9.25241 | 74625.750 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1620112 | 4.40855 | 35557.339 | 98.34 | | ^3B2 | 2 | 0.2573372 | 7.00250 | 56478.997 | 97.95 | | ^3B2 | 3 | 0.3205133 | 8.72161 | 70344.545 | 98.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3362256 | 9.14916 | 73792.997 | 91.00 | | ^1A2 | 2 | 0.5821469 | 15.84102 | 127766.478 | 1.72 | | ^1A2 | 3 | 0.7032110 | 19.13534 | 154336.969 | 4.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3361133 | 9.14611 | 73768.349 | 97.87 | | ^3A2 | 2 | 0.5744897 | 15.63266 | 126085.911 | 0.00 | | ^3A2 | 3 | 0.6863853 | 18.67749 | 150644.156 | 0.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8768078921 2 ^1A1 -7.7809496474 3 ^1A1 -7.7584585833 1 ^3A1 -7.8896899435 2 ^3A1 -7.8009950505 3 ^3A1 -7.7601470260 1 ^1B1 -7.8408639680 2 ^1B1 -7.7538601110 3 ^1B1 -7.6780962336 1 ^3B1 -7.8561050166 2 ^3B1 -7.7607789281 3 ^3B1 -7.6976028387 1 ^1B2 -7.8408639680 2 ^1B2 -7.7538601110 3 ^1B2 -7.6780962336 1 ^3B2 -7.8561050166 2 ^3B2 -7.7607789281 3 ^3B2 -7.6976028387 1 ^1A2 -7.6818905384 2 ^1A2 -7.4359692621 3 ^1A2 -7.3149051950 1 ^3A2 -7.6820028410 2 ^3A2 -7.4436264865 3 ^3A2 -7.3317308872 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 271.874 42.102 Date and time (Linux) : Wed Oct 9 17:26:41 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 32 seconds Total wall time used in DALTON: 42.22 seconds Date and time (Linux) : Wed Oct 9 17:26:41 2019 Host name : nazare065.cluster