************************************************************************ *************** 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 17:23:03 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.26376836 Isotope 1 1 : 0.00000000 0.00000000 1.83623164 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-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 -0.2637683625 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.088264 0.000000 1.000000 0.000000 IC 1.088264 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 464390.20 MHz ( 15.490390 cm-1) @ Nuclear repulsion energy : 1.428571428571 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 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 1.04492655 2.65593820 8.85925623 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.29 seconds Total CPU time used in HERMIT: 0.31 seconds Total wall time used in HERMIT: 0.07 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 -2.507868 -0.567585 -0.162624 -0.065923 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:23:03 2019 Host name : nazare020.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 -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 -7.89809729381 7.21D-01 -7.90D+00 2 0 0 0 Virial theorem: -V/T = 1.929936 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.92747018167 1.46D-01 -2.94D-02 2 0 0 0 Virial theorem: -V/T = 1.955117 @ MULPOP Li 0.22; H -0.22; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.93025560167 3.29D-02 -2.79D-03 2 0 0 0 Virial theorem: -V/T = 1.958532 @ MULPOP Li 0.12; H -0.12; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.93058588404 8.44D-03 -3.30D-04 2 0 0 0 Virial theorem: -V/T = 1.959073 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 5 -7.93062478475 1.79D-03 -3.89D-05 2 0 0 0 Virial theorem: -V/T = 1.959182 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 6 -7.93062678339 3.03D-04 -2.00D-06 2 0 0 0 Virial theorem: -V/T = 1.959223 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 7 -7.93062683060 2.44D-05 -4.72D-08 2 0 0 0 Virial theorem: -V/T = 1.959233 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 8 -7.93062683078 2.81D-06 -1.84D-10 2 0 0 0 Virial theorem: -V/T = 1.959233 @ MULPOP Li 0.11; H -0.11; ----------------------------------------------------------------------------- @ 9 -7.93062683078 4.70D-07 -2.95D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.930626830782 4.70D-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 -2.42007829 -0.32134654 0.00593441 0.06676793 0.10830576 0.20625225 0.23490295 0.26045712 0.38778534 0.50601160 0.63384104 0.73484551 0.78662423 0.80474832 1.01843505 1.33393371 1.40086052 1.90081435 2.85734708 3.76483499 4.16718114 4.73954141 2 B1 0.03689249 0.12776656 0.23856197 0.37714330 0.73010702 0.73139698 0.76651179 0.95588171 1.57369166 3.75416864 4.61759034 3 B2 0.03689249 0.12776656 0.23856197 0.37714330 0.73010702 0.73139698 0.76651179 0.95588171 1.57369166 3.75416864 4.61759034 4 A2 0.23490295 0.73484551 0.78662423 3.76483499 E(LUMO) : 0.00593441 au (symmetry 1) - E(HOMO) : -0.32134654 au (symmetry 1) ------------------------------------------ gap : 0.32728095 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: -7.930626830782 @ Nuclear repulsion: 1.428571428571 @ Electronic energy: -9.359198259353 @ Final gradient norm: 0.000000469961 Date and time (Linux) : Wed Oct 9 17:23:03 2019 Host name : nazare020.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 0.9894 -0.0121 -0.0265 0.0086 -0.0533 -0.0920 0.0000 2 Li :s -0.0338 0.9741 0.1242 0.0298 -0.8992 -0.7104 0.0000 3 Li :s -0.0302 -0.1589 -0.3207 1.3641 -1.0046 0.0172 0.0000 4 Li :s 0.0155 -0.4192 1.1374 -0.9831 2.8597 1.0073 -0.0000 5 Li :pz -0.1388 1.0916 -0.3384 0.3630 0.8071 0.3086 0.0000 6 Li :pz 0.0682 -0.4745 0.1343 1.3220 0.3619 -0.7752 -0.0000 7 Li :pz 0.0541 -0.4151 -0.4148 -1.5602 -0.7380 0.2884 -0.0000 8 Li :dxx 0.0061 -0.0213 0.0233 0.0067 0.0341 0.1538 0.1245 9 Li :dyy 0.0061 -0.0213 0.0233 0.0067 0.0341 0.1538 -0.1245 10 Li :dzz -0.0030 0.0256 0.0203 -0.0414 0.1055 -0.0476 -0.0000 11 Li :dxx 0.0045 -0.0242 -0.0835 -0.0368 -0.2857 -0.4112 -0.5838 12 Li :dyy 0.0045 -0.0242 -0.0835 -0.0368 -0.2857 -0.4112 0.5838 13 Li :dzz 0.0042 -0.0130 -0.0184 0.2983 -0.4229 0.6192 0.0000 14 Li :fxxz 0.0030 -0.0101 -0.0011 -0.0086 -0.0248 0.0929 0.0237 15 Li :fyyz 0.0030 -0.0101 -0.0011 -0.0086 -0.0248 0.0929 -0.0237 16 Li :fzzz 0.0005 0.0017 0.0014 0.0049 -0.0141 0.0870 -0.0000 17 H :s 0.0268 0.8386 -0.1148 0.0859 0.0500 0.2836 -0.0000 18 H :s 0.0248 -0.1979 0.0031 0.2169 -0.2131 0.0120 0.0000 19 H :s 0.0019 -0.1063 -0.1284 -1.4044 -0.0381 -0.9238 -0.0000 21 H :pz -0.0074 -0.0107 0.0053 -0.0174 0.0683 -0.1153 0.0000 24 H :dzz -0.0003 0.0062 -0.0002 -0.0074 0.0012 0.0161 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0278 0.1153 -0.1116 0.1456 0.0000 2 Li :s -0.1531 -0.5821 -0.2125 0.5033 0.0000 3 Li :s 5.8647 0.7593 8.5375 2.5213 0.0000 4 Li :s -0.5275 -1.8118 0.2735 -0.6292 -0.0000 5 Li :pz -0.4718 0.1109 4.3280 1.5163 0.0000 6 Li :pz 4.7396 -0.2069 0.8848 0.8257 -0.0000 7 Li :pz -0.8803 0.0775 -1.9083 -0.8874 -0.0000 8 Li :dxx 0.0826 -0.0922 0.2065 -0.5013 0.6053 9 Li :dyy 0.0826 -0.0922 0.2065 -0.5013 -0.6053 10 Li :dzz -0.1202 -0.4267 -0.0806 0.3953 -0.0000 11 Li :dxx -0.3356 0.6799 -0.6451 0.2074 -0.3887 12 Li :dyy -0.3356 0.6799 -0.6451 0.2074 0.3887 13 Li :dzz 1.2977 1.0348 1.2122 -0.0847 0.0000 14 Li :fxxz 0.0474 0.1283 0.3890 -0.0394 -0.2805 15 Li :fyyz 0.0474 0.1283 0.3890 -0.0394 0.2805 16 Li :fzzz 0.0732 0.0802 0.3178 -0.1377 0.0000 17 H :s -0.6753 -0.3659 -0.3385 0.0689 -0.0000 18 H :s 1.0562 0.8437 1.4405 0.7985 0.0000 19 H :s -7.2736 -0.9831 -11.5473 -3.1571 -0.0000 20 H :pz 0.0023 0.0185 -0.0275 -0.0273 -0.0000 21 H :pz -0.0228 -0.1755 -0.0802 0.3094 0.0000 22 H :dxx -0.0331 -0.0180 -0.0403 -0.0438 0.0040 23 H :dyy -0.0331 -0.0180 -0.0403 -0.0438 -0.0040 24 H :dzz -0.0344 -0.0138 -0.0397 -0.0548 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3537 -0.3042 0.1514 -3.5951 -0.5356 0.9341 0.0000 2 Li :px -0.4943 -1.6139 0.1121 4.0520 0.2761 -0.6081 -0.0000 3 Li :px 1.0163 1.2442 -0.1298 0.6196 0.2096 -0.3276 0.0000 4 Li :dxz 0.0257 -0.0177 -0.3162 0.0879 0.2082 1.5953 -0.0000 5 Li :dxz -0.0918 0.1863 1.1575 0.0036 -0.3058 -0.8879 0.0000 6 Li :fxxx 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 -0.2041 7 Li :fxyy 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 0.6124 8 Li :fxzz 0.0212 0.0521 -0.0714 -0.2129 -0.7049 0.2930 0.0000 9 H :px 0.0022 -0.0024 -0.0001 -0.0097 -0.0367 0.0410 -0.0000 10 H :px -0.0049 -0.0081 0.1113 -0.0025 0.4051 -0.3325 0.0000 11 H :dxz 0.0002 -0.0025 -0.0125 0.0088 -0.0074 0.0249 0.0000 Orbital 8 9 10 1 Li :px -5.5521 -5.1492 2.0670 2 Li :px 1.4202 2.8889 -0.9312 3 Li :px 2.5531 1.9282 -0.8338 4 Li :dxz 0.1403 -1.6147 0.2659 5 Li :dxz -0.0186 0.2970 -0.1840 6 Li :fxxx 0.4249 0.1351 -0.0788 7 Li :fxyy 0.4249 0.1351 -0.0788 8 Li :fxzz 0.4694 -0.5766 -0.0943 9 H :px 0.0146 -0.1425 -0.3843 10 H :px -0.1856 2.4490 0.0445 11 H :dxz -0.0070 -0.0168 1.0005 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3537 -0.3042 0.1514 -3.5951 -0.5356 0.9341 -0.0000 2 Li :py -0.4943 -1.6139 0.1121 4.0520 0.2761 -0.6081 -0.0000 3 Li :py 1.0163 1.2442 -0.1298 0.6196 0.2096 -0.3276 0.0000 4 Li :dyz 0.0257 -0.0177 -0.3162 0.0879 0.2082 1.5953 -0.0000 5 Li :dyz -0.0918 0.1863 1.1575 0.0036 -0.3058 -0.8879 -0.0000 6 Li :fxxy 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 0.6124 7 Li :fyyy 0.0160 0.0579 0.0124 -0.1966 0.1694 -0.0622 -0.2041 8 Li :fyzz 0.0212 0.0521 -0.0714 -0.2129 -0.7049 0.2930 0.0000 9 H :py 0.0022 -0.0024 -0.0001 -0.0097 -0.0367 0.0410 -0.0000 10 H :py -0.0049 -0.0081 0.1113 -0.0025 0.4051 -0.3325 0.0000 11 H :dyz 0.0002 -0.0025 -0.0125 0.0088 -0.0074 0.0249 0.0000 Orbital 8 9 10 1 Li :py -5.5521 -5.1492 2.0670 2 Li :py 1.4202 2.8889 -0.9312 3 Li :py 2.5531 1.9282 -0.8338 4 Li :dyz 0.1403 -1.6147 0.2659 5 Li :dyz -0.0186 0.2970 -0.1840 6 Li :fxxy 0.4249 0.1351 -0.0788 7 Li :fyyy 0.4249 0.1351 -0.0788 8 Li :fyzz 0.4694 -0.5766 -0.0943 9 H :py 0.0146 -0.1425 -0.3843 10 H :py -0.1856 2.4490 0.0445 11 H :dyz -0.0070 -0.0168 1.0005 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2490 -1.2106 -0.8109 -0.2210 2 Li :dxy 1.1675 0.7774 0.4630 0.0875 3 Li :fxyz -0.0473 0.5609 -0.8335 -0.2161 4 H :dxy 0.0058 -0.0079 0.0260 1.0429 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 17:23:03 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.9764937742771771 Iter. 1: Coupled cluster CC2 energy : -7.9764913734158966 Iter. 2: Coupled cluster CC2 energy : -7.9766045441629680 Iter. 3: Coupled cluster CC2 energy : -7.9766066586581115 Iter. 4: Coupled cluster CC2 energy : -7.9766047676223213 Iter. 5: Coupled cluster CC2 energy : -7.9766049791921692 Iter. 6: Coupled cluster CC2 energy : -7.9766049894956401 Iter. 7: Coupled cluster CC2 energy : -7.9766049801973233 CC2 energy converged to within 0.10D-07 is -7.976604980197 Final 2-norm of the CC vector function: 1.72086753D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9306268308 Total MP2 energy: -7.9764937743 Total CC2 energy: -7.9766049802 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1539899202 4.1902788843 2 0.2503218475 6.8116039689 3 0.2722762954 7.4090148855 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.822615059950454 @@ 1 2 -7.726283132681592 @@ 1 3 -7.704328684792181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4103 % Double Excitation Contribution : 3.5897 % ||T1||/||T2|| : 5.1825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.884889 | | 1 1 | 2 2 | 24 | | -0.206301 | | 1 1 | 3 2 | 25 | | -0.342821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.071858 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.093049 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.071827 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.065288 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.060508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2413 % Double Excitation Contribution : 3.7587 % ||T1||/||T2|| : 5.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.905220 | | 1 1 | 3 2 | 25 | | -0.340421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053924 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.093082 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.049125 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.057584 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.089849 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.056828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196205 Printed all double excitations greater than 0.038775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9538 % Double Excitation Contribution : 4.0462 % ||T1||/||T2|| : 4.8698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.407260 | | 1 1 | 2 2 | 24 | | 0.268419 | | 1 1 | 3 2 | 25 | | 0.827196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.044545 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.078070 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.041395 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.078986 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.066467 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.069951 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.060862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040230 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1359382271 3.6990673266 2 0.2267418516 6.1699596394 3 0.2715653055 7.3896678659 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.840666753091346 @@ 1 2 -7.749863128634193 @@ 1 3 -7.705039674701495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4902 % Double Excitation Contribution (+/-): 0.0081 % / 0.5017 % ||T1||/||T2|| : 13.9694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.839413 | | 1 1 | 2 2 | 24 | | -0.356686 | | 1 1 | 3 2 | 25 | | -0.280960 | | 1 1 | 4 2 | 26 | | -0.208937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.025515 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.028047 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028182 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014400 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.029684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2966 % Double Excitation Contribution (+/-): 0.0040 % / 0.6994 % ||T1||/||T2|| : 11.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.291496 | | 1 1 | 2 2 | 24 | | 0.793868 | | 1 1 | 3 2 | 25 | | -0.387534 | | 1 1 | 6 2 | 28 | | -0.294516 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044740 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017224 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.018322 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022158 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.028618 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.026448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9711 % Double Excitation Contribution (+/-): 0.0066 % / 1.0224 % ||T1||/||T2|| : 9.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.431460 | | 1 1 | 2 2 | 24 | | 0.222805 | | 1 1 | 3 2 | 25 | | 0.836459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.039867 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029309 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024393 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026730 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040215 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032429 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.033043 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020287 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1919521594 5.2232839596 2 0.2780529381 7.5662053293 3 0.3568877086 9.7114085574 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.784652820786992 @@ 2 2 -7.698552042100626 @@ 2 3 -7.619717271638008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6689 % Double Excitation Contribution : 4.3311 % ||T1||/||T2|| : 4.6998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.807536 | | 2 1 | 2 2 | 13 | | -0.524723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.073357 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.083394 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.070356 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.069272 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.059255 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047115 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043925 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7393 % Double Excitation Contribution : 4.2607 % ||T1||/||T2|| : 4.7403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.544181 | | 2 1 | 2 2 | 13 | | 0.783030 | | 2 1 | 4 2 | 15 | | 0.206509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051993 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.071611 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.058999 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.062592 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.069894 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.066940 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.062073 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.061020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195693 Printed all double excitations greater than 0.041283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1701 % Double Excitation Contribution : 3.8299 % ||T1||/||T2|| : 5.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.966711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059579 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083591 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064790 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.092258 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043071 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.065625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.039140 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1700613199 4.6276039158 2 0.2682178342 7.2985785372 3 0.3380200573 9.1979936501 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.806543660269305 @@ 2 2 -7.708387146039820 @@ 2 3 -7.638584922890313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4626 % Double Excitation Contribution (+/-): 0.0058 % / 0.5316 % ||T1||/||T2|| : 13.6042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.709389 | | 2 1 | 2 2 | 13 | | -0.611018 | | 2 1 | 3 2 | 14 | | 0.270334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021819 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.028628 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.022248 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.026814 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.022993 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016090 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.015820 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9914 % Double Excitation Contribution (+/-): 0.0052 % / 1.0034 % ||T1||/||T2|| : 9.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.689821 | | 2 1 | 2 2 | 13 | | 0.644237 | | 2 1 | 3 2 | 14 | | -0.202552 | | 2 1 | 4 2 | 15 | | 0.225043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032232 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040911 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030607 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037092 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027347 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023436 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.029208 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.020354 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2501 % Double Excitation Contribution (+/-): 0.0056 % / 0.7443 % ||T1||/||T2|| : 11.5044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.347254 | | 2 1 | 3 2 | 14 | | 0.920326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020086 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.017795 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019601 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031822 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035177 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029090 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.028891 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017319 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1919521594 5.2232839596 2 0.2780529381 7.5662053293 3 0.3568877086 9.7114085574 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.784652820786992 @@ 3 2 -7.698552042100628 @@ 3 3 -7.619717271638008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6689 % Double Excitation Contribution : 4.3311 % ||T1||/||T2|| : 4.6998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.807536 | | 3 1 | 2 2 | 13 | | -0.524723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.073357 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.083394 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.070356 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.069272 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.059255 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047115 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.043925 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195621 Printed all double excitations greater than 0.041623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7393 % Double Excitation Contribution : 4.2607 % ||T1||/||T2|| : 4.7403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.544181 | | 3 1 | 2 2 | 13 | | 0.783030 | | 3 1 | 4 2 | 15 | | 0.206509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051993 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.071611 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.058999 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.062592 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.069894 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.066940 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.062073 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.061020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.195693 Printed all double excitations greater than 0.041283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1701 % Double Excitation Contribution : 3.8299 % ||T1||/||T2|| : 5.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.966711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059579 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083591 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064790 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.092258 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043071 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.065625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196133 Printed all double excitations greater than 0.039140 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1700613199 4.6276039158 2 0.2682178342 7.2985785372 3 0.3380200573 9.1979936501 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.806543660269305 @@ 3 2 -7.708387146039820 @@ 3 3 -7.638584922890314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4626 % Double Excitation Contribution (+/-): 0.0058 % / 0.5316 % ||T1||/||T2|| : 13.6042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.709389 | | 3 1 | 2 2 | 13 | | -0.611018 | | 3 1 | 3 2 | 14 | | 0.270334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.021819 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.028628 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.022248 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.026814 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.022993 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016090 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.015820 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.016747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9914 % Double Excitation Contribution (+/-): 0.0052 % / 1.0034 % ||T1||/||T2|| : 9.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.689821 | | 3 1 | 2 2 | 13 | | 0.644237 | | 3 1 | 3 2 | 14 | | -0.202552 | | 3 1 | 4 2 | 15 | | 0.225043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032232 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040911 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.030607 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037092 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027347 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.023436 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.029208 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.020354 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2501 % Double Excitation Contribution (+/-): 0.0056 % / 0.7443 % ||T1||/||T2|| : 11.5044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.347254 | | 3 1 | 3 2 | 14 | | 0.920326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020086 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.017795 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019601 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031822 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035177 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029090 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.028891 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.028642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017319 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3516172585 9.5679923146 2 0.7166664970 19.5014874012 3 0.7880368962 21.4435747550 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.624987721743294 @@ 4 2 -7.259938483161979 @@ 4 3 -7.188568083966179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6391 % Double Excitation Contribution : 4.3609 % ||T1||/||T2|| : 4.6830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.974333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.078927 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.090495 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.084056 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.078597 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.068334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195590 Printed all double excitations greater than 0.041766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0535 % Double Excitation Contribution : 99.9465 % ||T1||/||T2|| : 0.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.022325 | | 4 1 | 3 2 | 7 | | 0.005172 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004627 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7591 % Double Excitation Contribution : 16.2409 % ||T1||/||T2|| : 2.2710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.666146 | | 4 1 | 3 2 | 7 | | 0.621790 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.219457 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.219459 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.119210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.183040 Printed all double excitations greater than 0.080600 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3520844037 9.5807039821 2 0.7164780702 19.4963600461 3 0.7877565729 21.4359467686 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.624520576544720 @@ 4 2 -7.260126910001894 @@ 4 3 -7.188848407317423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2146 % Double Excitation Contribution (+/-): 0.0052 % / 0.7802 % ||T1||/||T2|| : 11.2395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.991318 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.033264 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040944 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.034078 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.037989 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.034131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 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 : 21.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8601 % Double Excitation Contribution (+/-): 0.0045 % / 1.1354 % ||T1||/||T2|| : 9.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.595250 | | 4 1 | 3 2 | 7 | | -0.792303 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.047522 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.047529 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.026932 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.024559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021353 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.9766049801973233 Iter. 1: Coupled cluster CCSD energy : -7.9842715514853966 Iter. 2: Coupled cluster CCSD energy : -7.9872883986495165 Iter. 3: Coupled cluster CCSD energy : -7.9873094274344529 Iter. 4: Coupled cluster CCSD energy : -7.9873119469875293 Iter. 5: Coupled cluster CCSD energy : -7.9873196998080092 Iter. 6: Coupled cluster CCSD energy : -7.9873236407884116 Iter. 7: Coupled cluster CCSD energy : -7.9873248262229115 Iter. 8: Coupled cluster CCSD energy : -7.9873247162032861 Iter. 9: Coupled cluster CCSD energy : -7.9873246416254258 Iter. 10: Coupled cluster CCSD energy : -7.9873245987331716 Iter. 11: Coupled cluster CCSD energy : -7.9873245860809980 Iter. 12: Coupled cluster CCSD energy : -7.9873245971357036 Iter. 13: Coupled cluster CCSD energy : -7.9873246009517755 CCSD energy converged to within 0.10D-07 is -7.987324600952 Final 2-norm of the CC vector function: 1.00007524D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9306268308 Total RSTAR energy: -7.9766049802 Total CCSD energy: -7.9873246010 +--------------------------------------------+ ! 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: 1576 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 0.1461682892 3.9774414775 2 0.2429524966 6.6110737296 3 0.2672479646 7.2721870441 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.841156311724965 @@ 1 2 -7.744372104358450 @@ 1 3 -7.720076636351827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9320 % Double Excitation Contribution : 8.0680 % ||T1||/||T2|| : 3.3756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.859370 | | 1 1 | 2 2 | 24 | | -0.211578 | | 1 1 | 3 2 | 25 | | -0.337670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087096 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.125864 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107864 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.109638 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.106482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.191762 Printed all double excitations greater than 0.056808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0656 % Double Excitation Contribution : 7.9344 % ||T1||/||T2|| : 3.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.875283 | | 1 1 | 3 2 | 25 | | -0.351831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.075677 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.112664 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089000 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.139599 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191902 Printed all double excitations greater than 0.056336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4683 % Double Excitation Contribution : 7.5317 % ||T1||/||T2|| : 3.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.412179 | | 1 1 | 2 2 | 24 | | 0.276281 | | 1 1 | 3 2 | 25 | | 0.800477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082254 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.058404 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.099851 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090430 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.103068 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.100349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192321 Printed all double excitations greater than 0.054888 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1333816048 3.6294980944 2 0.2234359983 6.0800027969 3 0.2663123266 7.2467270388 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.853942996163129 @@ 1 2 -7.763888602623243 @@ 1 3 -7.721012274358979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8185 % Double Excitation Contribution (+/-): 0.0103 % / 1.1712 % ||T1||/||T2|| : 9.1454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.845768 | | 1 1 | 2 2 | 24 | | -0.335280 | | 1 1 | 3 2 | 25 | | -0.295116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034801 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037888 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045429 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.048358 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4734 % Double Excitation Contribution (+/-): 0.0041 % / 1.5225 % ||T1||/||T2|| : 8.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.240998 | | 1 1 | 2 2 | 24 | | 0.808401 | | 1 1 | 3 2 | 25 | | -0.389172 | | 1 1 | 6 2 | 28 | | -0.289904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056039 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029588 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034743 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.039546 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044424 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025419 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.026432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9681 % Double Excitation Contribution (+/-): 0.0073 % / 2.0246 % ||T1||/||T2|| : 6.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.437306 | | 1 1 | 2 2 | 24 | | 0.239969 | | 1 1 | 3 2 | 25 | | 0.823044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042400 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041298 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031511 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036584 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030572 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050145 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045103 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.051939 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197958 Printed all double excitations greater than 0.028509 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1841081850 5.0098385586 2 0.2722720441 7.4088992026 3 0.3479317987 9.4677058534 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.803216415937288 @@ 2 2 -7.715052556815468 @@ 2 3 -7.639392802247191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3038 % Double Excitation Contribution : 8.6962 % ||T1||/||T2|| : 3.2402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.778110 | | 2 1 | 2 2 | 13 | | -0.524941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085687 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101809 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091213 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105101 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098753 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063591 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069067 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069513 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065089 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191106 Printed all double excitations greater than 0.058979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9493 % Double Excitation Contribution : 8.0507 % ||T1||/||T2|| : 3.3795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.552509 | | 2 1 | 2 2 | 13 | | 0.752855 | | 2 1 | 4 2 | 15 | | 0.203729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074916 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.081986 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067573 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080414 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091010 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090242 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.094878 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5149 % Double Excitation Contribution : 8.4851 % ||T1||/||T2|| : 3.2841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.939302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089415 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122615 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099880 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.142655 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116386 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191327 Printed all double excitations greater than 0.058259 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1655233234 4.5041187485 2 0.2637290290 7.1764319360 3 0.3317684124 9.0278777384 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.821801277562534 @@ 2 2 -7.723595571931822 @@ 2 3 -7.655556188557104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4980 % Double Excitation Contribution (+/-): 0.0075 % / 1.4945 % ||T1||/||T2|| : 8.0979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.711726 | | 2 1 | 2 2 | 13 | | -0.606991 | | 2 1 | 3 2 | 14 | | 0.260926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032965 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041345 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035342 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043889 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040967 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024542 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030547 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026992 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031102 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0447 % Double Excitation Contribution (+/-): 0.0059 % / 1.9494 % ||T1||/||T2|| : 7.0812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.678186 | | 2 1 | 2 2 | 13 | | 0.651469 | | 2 1 | 4 2 | 15 | | 0.228094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036334 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045543 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039056 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.050923 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045173 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031258 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038822 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031562 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038337 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1520 % Double Excitation Contribution (+/-): 0.0062 % / 1.8418 % ||T1||/||T2|| : 7.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.324571 | | 2 1 | 3 2 | 14 | | 0.922717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.027735 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.047971 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053367 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045588 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052248 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198143 Printed all double excitations greater than 0.027188 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1841081850 5.0098385586 2 0.2722720441 7.4088992026 3 0.3479317987 9.4677058534 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.803216415937286 @@ 3 2 -7.715052556815468 @@ 3 3 -7.639392802247190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3038 % Double Excitation Contribution : 8.6962 % ||T1||/||T2|| : 3.2402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.778110 | | 3 1 | 2 2 | 13 | | -0.524941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085687 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101809 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091213 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105101 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.098753 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063591 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069067 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069513 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065089 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191106 Printed all double excitations greater than 0.058979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9493 % Double Excitation Contribution : 8.0507 % ||T1||/||T2|| : 3.3795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.552509 | | 3 1 | 2 2 | 13 | | 0.752855 | | 3 1 | 4 2 | 15 | | 0.203729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.074916 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.081986 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067573 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080414 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091010 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.090242 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.094878 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.191780 Printed all double excitations greater than 0.056747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5149 % Double Excitation Contribution : 8.4851 % ||T1||/||T2|| : 3.2841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.939302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.089415 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122615 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099880 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.142655 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116386 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191327 Printed all double excitations greater than 0.058259 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1655233234 4.5041187485 2 0.2637290290 7.1764319360 3 0.3317684124 9.0278777384 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.821801277562534 @@ 3 2 -7.723595571931824 @@ 3 3 -7.655556188557103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4980 % Double Excitation Contribution (+/-): 0.0075 % / 1.4945 % ||T1||/||T2|| : 8.0979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.711726 | | 3 1 | 2 2 | 13 | | -0.606991 | | 3 1 | 3 2 | 14 | | 0.260926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032965 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041345 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035342 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043889 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.040967 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024542 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030547 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026992 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031102 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0447 % Double Excitation Contribution (+/-): 0.0059 % / 1.9494 % ||T1||/||T2|| : 7.0812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.678186 | | 3 1 | 2 2 | 13 | | 0.651469 | | 3 1 | 4 2 | 15 | | 0.228094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036334 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045543 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039056 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.050923 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045173 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031258 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038822 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031562 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038337 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.027966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1520 % Double Excitation Contribution (+/-): 0.0062 % / 1.8418 % ||T1||/||T2|| : 7.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.324571 | | 3 1 | 3 2 | 14 | | 0.922717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.027735 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.047971 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053367 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045588 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052248 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198143 Printed all double excitations greater than 0.027188 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3441760283 9.3655061421 2 0.5964612570 16.2305364316 3 0.7223990284 19.6574775141 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.643148572644751 @@ 4 2 -7.390863343913154 @@ 4 3 -7.264925572573537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3993 % Double Excitation Contribution : 8.6007 % ||T1||/||T2|| : 3.2599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.952024 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.098387 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.119680 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.106587 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.125526 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117268 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.062685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.191206 Printed all double excitations greater than 0.058654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6825 % Double Excitation Contribution : 97.3175 % ||T1||/||T2|| : 0.1660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.051099 | | 4 1 | 2 2 | 6 | | -0.043064 | | 4 1 | 3 2 | 7 | | -0.149368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.306765 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.363049 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.229580 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.363049 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.378150 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.248105 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.229580 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.248105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8695 Printed all single excitations greater than 0.032757 Printed all double excitations greater than 0.197299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5346 % Double Excitation Contribution : 91.4654 % ||T1||/||T2|| : 0.3055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.125238 | | 4 1 | 3 2 | 7 | | 0.260255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.477818 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.219174 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.219151 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.423828 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.225640 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.206380 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.225638 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.206381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8800 Printed all single excitations greater than 0.058428 Printed all double excitations greater than 0.191275 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3440305383 9.3615471566 2 0.5881578181 16.0045883647 3 0.7081671121 19.2702073732 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.643294062690309 @@ 4 2 -7.399166782839766 @@ 4 3 -7.279157488814573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9810 % Double Excitation Contribution (+/-): 0.0057 % / 2.0133 % ||T1||/||T2|| : 6.9663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985197 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.049851 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.060929 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053388 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.064175 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060529 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.031897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0138 % / 99.9862 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.309272 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.369310 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.238614 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.369310 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.395250 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.263188 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.238614 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.263188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8815 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9620 % Double Excitation Contribution (+/-): 0.0076 % / 99.0304 % ||T1||/||T2|| : 0.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.072855 | | 4 1 | 3 2 | 7 | | 0.063281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.508375 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.300600 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.315355 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.508375 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.300600 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.315355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.019617 Printed all double excitations greater than 0.199036 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.9873246009517755 Iter. 1: Coupled cluster CC3 energy : -7.9874298711796667 Iter. 2: Coupled cluster CC3 energy : -7.9874481722033526 Iter. 3: Coupled cluster CC3 energy : -7.9874539363812698 Iter. 4: Coupled cluster CC3 energy : -7.9874552181352314 Iter. 5: Coupled cluster CC3 energy : -7.9874553334274205 Iter. 6: Coupled cluster CC3 energy : -7.9874552328531081 Iter. 7: Coupled cluster CC3 energy : -7.9874552256711295 CC3 energy converged to within 0.10D-07 is -7.987455225671 Final 2-norm of the CC vector function: 1.10834134D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9306268308 Total RSTAR energy: -7.9873246010 Total CC3 energy: -7.9874552257 +--------------------------------------------+ ! 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: 1576 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= 0.267248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1458915852 3.9699119788 2 0.2428620793 6.6086133501 3 0.2671455405 7.2693999424 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.841563640437553 @@ 1 2 -7.744593146362413 @@ 1 3 -7.720309685177115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7449 % Double Excitation Contribution : 8.2551 % ||T1||/||T2|| : 3.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.858121 | | 1 1 | 2 2 | 24 | | -0.212161 | | 1 1 | 3 2 | 25 | | -0.337544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088424 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127603 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.109209 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.110762 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.107214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191567 Printed all double excitations greater than 0.057463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9582 % Double Excitation Contribution : 8.0418 % ||T1||/||T2|| : 3.3816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.874512 | | 1 1 | 3 2 | 25 | | -0.352101 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076580 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113666 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089764 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.140546 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.191790 Printed all double excitations greater than 0.056716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3333 % Double Excitation Contribution : 7.6667 % ||T1||/||T2|| : 3.4704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.412899 | | 1 1 | 2 2 | 24 | | 0.274729 | | 1 1 | 3 2 | 25 | | 0.799795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083355 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.058702 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101168 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.091521 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.103981 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.101060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192180 Printed all double excitations greater than 0.055377 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= 0.267146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145892 3.969912 2 0.242862 6.608613 3 0.267146 7.269400 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 -7.720309682601665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7449 % Double Excitation Contribution : 8.2551 % ||T1||/||T2|| : 3.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.858121 | | 1 1 | 2 2 | 24 | | -0.212161 | | 1 1 | 3 2 | 25 | | -0.337544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088424 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127603 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.109209 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.110762 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.107214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191567 Printed all double excitations greater than 0.057463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9582 % Double Excitation Contribution : 8.0418 % ||T1||/||T2|| : 3.3816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.874512 | | 1 1 | 3 2 | 25 | | -0.352101 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076580 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113666 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089764 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.140546 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.191790 Printed all double excitations greater than 0.056716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3333 % Double Excitation Contribution : 7.6667 % ||T1||/||T2|| : 3.4704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.412899 | | 1 1 | 2 2 | 24 | | 0.274729 | | 1 1 | 3 2 | 25 | | 0.799795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083355 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.058702 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.101168 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.091521 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.103981 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.101060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192180 Printed all double excitations greater than 0.055377 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= 0.242862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145893 3.969945 2 0.242862 6.608621 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 -7.744592856409199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7449 % Double Excitation Contribution : 8.2551 % ||T1||/||T2|| : 3.3337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.858121 | | 1 1 | 2 2 | 24 | | -0.212158 | | 1 1 | 3 2 | 25 | | -0.337545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088424 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127603 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.109209 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.110762 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.107215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191567 Printed all double excitations greater than 0.057463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9582 % Double Excitation Contribution : 8.0418 % ||T1||/||T2|| : 3.3816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.874512 | | 1 1 | 3 2 | 25 | | -0.352101 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076580 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113666 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089764 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.140546 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.102736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.191790 Printed all double excitations greater than 0.056716 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145900 3.970150 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.841554899352364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7494 % Double Excitation Contribution : 8.2506 % ||T1||/||T2|| : 3.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.858144 | | 1 1 | 2 2 | 24 | | -0.212155 | | 1 1 | 3 2 | 25 | | -0.337550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088377 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127553 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.109188 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.110735 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.107205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191572 Printed all double excitations greater than 0.057448 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.266312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1334003359 3.6300077952 2 0.2234344622 6.0799609971 3 0.2662292305 7.2444658795 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.854054889724121 @@ 1 2 -7.764020763455121 @@ 1 3 -7.721225995156374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7942 % Double Excitation Contribution (+/-): 0.0109 % / 1.1949 % ||T1||/||T2|| : 9.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.845738 | | 1 1 | 2 2 | 24 | | -0.334708 | | 1 1 | 3 2 | 25 | | -0.295686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035270 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038366 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045835 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.048732 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4475 % Double Excitation Contribution (+/-): 0.0044 % / 1.5481 % ||T1||/||T2|| : 7.9632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.239728 | | 1 1 | 2 2 | 24 | | 0.808590 | | 1 1 | 3 2 | 25 | | -0.389121 | | 1 1 | 6 2 | 28 | | -0.289961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056744 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029858 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035053 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.039823 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044649 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025518 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.026737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9285 % Double Excitation Contribution (+/-): 0.0078 % / 2.0638 % ||T1||/||T2|| : 6.8755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.437637 | | 1 1 | 2 2 | 24 | | 0.240537 | | 1 1 | 3 2 | 25 | | 0.822518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042865 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042049 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031777 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036900 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030730 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050757 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045624 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.052421 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028786 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= 0.266229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133400 3.630008 2 0.223434 6.079961 3 0.266229 7.244466 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 -7.721225998142971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7942 % Double Excitation Contribution (+/-): 0.0109 % / 1.1949 % ||T1||/||T2|| : 9.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.845738 | | 1 1 | 2 2 | 24 | | -0.334708 | | 1 1 | 3 2 | 25 | | -0.295686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035270 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038366 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045835 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.048732 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4475 % Double Excitation Contribution (+/-): 0.0044 % / 1.5481 % ||T1||/||T2|| : 7.9632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.239728 | | 1 1 | 2 2 | 24 | | 0.808590 | | 1 1 | 3 2 | 25 | | -0.389121 | | 1 1 | 6 2 | 28 | | -0.289961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056744 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029858 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035053 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.039823 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044649 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025518 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.026737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9285 % Double Excitation Contribution (+/-): 0.0078 % / 2.0638 % ||T1||/||T2|| : 6.8755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.437637 | | 1 1 | 2 2 | 24 | | 0.240537 | | 1 1 | 3 2 | 25 | | 0.822518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042865 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042049 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031777 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036900 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.030730 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050757 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045624 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.052421 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.050505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028786 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= 0.223434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133399 3.629963 2 0.223433 6.079930 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.764021890923607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7942 % Double Excitation Contribution (+/-): 0.0109 % / 1.1949 % ||T1||/||T2|| : 9.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.845739 | | 1 1 | 2 2 | 24 | | -0.334706 | | 1 1 | 3 2 | 25 | | -0.295687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035270 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038366 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045835 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.048732 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4475 % Double Excitation Contribution (+/-): 0.0044 % / 1.5481 % ||T1||/||T2|| : 7.9632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.239724 | | 1 1 | 2 2 | 24 | | 0.808591 | | 1 1 | 3 2 | 25 | | -0.389119 | | 1 1 | 6 2 | 28 | | -0.289962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056744 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029857 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035053 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.039823 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044649 | | 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | -0.025518 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.026737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024920 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133395 3.629871 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.854059934522962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7942 % Double Excitation Contribution (+/-): 0.0109 % / 1.1949 % ||T1||/||T2|| : 9.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.845739 | | 1 1 | 2 2 | 24 | | -0.334706 | | 1 1 | 3 2 | 25 | | -0.295687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.035270 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.038366 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045835 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.048732 | | 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | -0.023708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021962 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.347932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1839413731 5.0052993746 2 0.2721622015 7.4059102337 3 0.3478529800 9.4655610869 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.803513852606526 @@ 2 2 -7.715293024126359 @@ 2 3 -7.639602245689694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1567 % Double Excitation Contribution : 8.8433 % ||T1||/||T2|| : 3.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.776948 | | 2 1 | 2 2 | 13 | | -0.525149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086807 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102798 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091998 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105811 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099212 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069986 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070277 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065751 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8163 % Double Excitation Contribution : 8.1837 % ||T1||/||T2|| : 3.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.553019 | | 2 1 | 2 2 | 13 | | 0.751583 | | 2 1 | 4 2 | 15 | | 0.203795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075679 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082678 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068014 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081587 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091941 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091081 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095540 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191642 Printed all double excitations greater than 0.057214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3880 % Double Excitation Contribution : 8.6120 % ||T1||/||T2|| : 3.2576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.938639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090605 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123861 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100781 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.143656 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116953 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191194 Printed all double excitations greater than 0.058692 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= 0.347853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183941 5.005299 2 0.272162 7.405910 3 0.347853 9.465561 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 -7.639602243812415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1567 % Double Excitation Contribution : 8.8433 % ||T1||/||T2|| : 3.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.776948 | | 2 1 | 2 2 | 13 | | -0.525149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086807 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102798 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091998 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105811 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099212 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069986 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070277 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065751 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8163 % Double Excitation Contribution : 8.1837 % ||T1||/||T2|| : 3.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.553019 | | 2 1 | 2 2 | 13 | | 0.751583 | | 2 1 | 4 2 | 15 | | 0.203795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075679 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082678 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068014 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081587 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091941 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091081 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095540 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191642 Printed all double excitations greater than 0.057214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3880 % Double Excitation Contribution : 8.6120 % ||T1||/||T2|| : 3.2576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.938639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090605 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123861 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100781 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.143656 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116953 | | 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191194 Printed all double excitations greater than 0.058692 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= 0.272162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183945 5.005385 2 0.272164 7.405973 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.715290731024867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1567 % Double Excitation Contribution : 8.8433 % ||T1||/||T2|| : 3.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.776956 | | 2 1 | 2 2 | 13 | | -0.525138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086808 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102799 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091999 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105812 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099213 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064623 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069985 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070276 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065750 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8163 % Double Excitation Contribution : 8.1837 % ||T1||/||T2|| : 3.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.553008 | | 2 1 | 2 2 | 13 | | 0.751590 | | 2 1 | 4 2 | 15 | | 0.203796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075678 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082677 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068012 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081588 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091942 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091082 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095541 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191642 Printed all double excitations greater than 0.057214 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183948 5.005493 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.803506729519754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1612 % Double Excitation Contribution : 8.8388 % ||T1||/||T2|| : 3.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.776978 | | 2 1 | 2 2 | 13 | | -0.525148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086762 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102762 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091973 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105791 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099202 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064588 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069958 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070254 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065735 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059460 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.331768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1654736164 4.5027661517 2 0.2636699211 7.1748235277 3 0.3317274588 9.0267633339 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.821981609300061 @@ 2 2 -7.723785304568270 @@ 2 3 -7.655727766887817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4693 % Double Excitation Contribution (+/-): 0.0079 % / 1.5228 % ||T1||/||T2|| : 8.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.711442 | | 2 1 | 2 2 | 13 | | -0.607067 | | 2 1 | 3 2 | 14 | | 0.260777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033457 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044245 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0111 % Double Excitation Contribution (+/-): 0.0062 % / 1.9827 % ||T1||/||T2|| : 7.0199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.678187 | | 2 1 | 2 2 | 13 | | 0.651267 | | 2 1 | 4 2 | 15 | | 0.228240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036837 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046009 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039429 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045428 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038655 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1169 % Double Excitation Contribution (+/-): 0.0066 % / 1.8765 % ||T1||/||T2|| : 7.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.323960 | | 2 1 | 3 2 | 14 | | 0.922738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028034 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048648 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053949 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046037 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052675 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027445 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= 0.331727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165474 4.502766 2 0.263670 7.174823 3 0.331727 9.026763 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 -7.655727768278125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4693 % Double Excitation Contribution (+/-): 0.0079 % / 1.5228 % ||T1||/||T2|| : 8.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.711442 | | 2 1 | 2 2 | 13 | | -0.607067 | | 2 1 | 3 2 | 14 | | 0.260777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033457 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044245 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0111 % Double Excitation Contribution (+/-): 0.0062 % / 1.9827 % ||T1||/||T2|| : 7.0199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.678187 | | 2 1 | 2 2 | 13 | | 0.651267 | | 2 1 | 4 2 | 15 | | 0.228240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036837 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046009 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039429 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045428 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038655 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1169 % Double Excitation Contribution (+/-): 0.0066 % / 1.8765 % ||T1||/||T2|| : 7.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.323960 | | 2 1 | 3 2 | 14 | | 0.922738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028034 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048648 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053949 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046037 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052675 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027445 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= 0.263670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165472 4.502724 2 0.263668 7.174768 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.723787346437594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4693 % Double Excitation Contribution (+/-): 0.0079 % / 1.5228 % ||T1||/||T2|| : 8.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.711446 | | 2 1 | 2 2 | 13 | | -0.607062 | | 2 1 | 3 2 | 14 | | 0.260776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033458 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044246 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0111 % Double Excitation Contribution (+/-): 0.0062 % / 1.9827 % ||T1||/||T2|| : 7.0199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.678181 | | 2 1 | 2 2 | 13 | | 0.651272 | | 2 1 | 4 2 | 15 | | 0.228242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036836 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046008 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039428 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045427 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038656 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165470 4.502665 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.821985321505886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4693 % Double Excitation Contribution (+/-): 0.0079 % / 1.5228 % ||T1||/||T2|| : 8.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.711446 | | 2 1 | 2 2 | 13 | | -0.607062 | | 2 1 | 3 2 | 14 | | 0.260776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033458 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044246 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.347932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1839413731 5.0052993746 2 0.2721622015 7.4059102337 3 0.3478529800 9.4655610869 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.803513852606526 @@ 3 2 -7.715293024126357 @@ 3 3 -7.639602245689695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1567 % Double Excitation Contribution : 8.8433 % ||T1||/||T2|| : 3.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.776948 | | 3 1 | 2 2 | 13 | | -0.525149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086807 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102798 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091998 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105811 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099212 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069986 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070277 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065751 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8163 % Double Excitation Contribution : 8.1837 % ||T1||/||T2|| : 3.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.553019 | | 3 1 | 2 2 | 13 | | 0.751583 | | 3 1 | 4 2 | 15 | | 0.203795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075679 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082678 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068014 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081587 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091941 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091081 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095540 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191642 Printed all double excitations greater than 0.057214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3880 % Double Excitation Contribution : 8.6120 % ||T1||/||T2|| : 3.2576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.938639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090605 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123861 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100781 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.143656 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116953 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191194 Printed all double excitations greater than 0.058692 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= 0.347853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183941 5.005299 2 0.272162 7.405910 3 0.347853 9.465561 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 -7.639602243812416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1567 % Double Excitation Contribution : 8.8433 % ||T1||/||T2|| : 3.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.776948 | | 3 1 | 2 2 | 13 | | -0.525149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086807 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102798 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091998 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105811 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099212 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069986 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070277 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065751 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8163 % Double Excitation Contribution : 8.1837 % ||T1||/||T2|| : 3.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.553019 | | 3 1 | 2 2 | 13 | | 0.751583 | | 3 1 | 4 2 | 15 | | 0.203795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075679 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082678 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068014 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081587 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091941 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091081 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095540 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191642 Printed all double excitations greater than 0.057214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3880 % Double Excitation Contribution : 8.6120 % ||T1||/||T2|| : 3.2576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.938639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090605 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123861 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100781 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.143656 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.116953 | | 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | -0.070225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.191194 Printed all double excitations greater than 0.058692 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= 0.272162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183945 5.005385 2 0.272164 7.405973 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.715290731024865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1567 % Double Excitation Contribution : 8.8433 % ||T1||/||T2|| : 3.2106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.776956 | | 3 1 | 2 2 | 13 | | -0.525138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086808 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102799 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091999 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105812 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099213 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064623 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069985 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070276 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065750 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190952 Printed all double excitations greater than 0.059475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8163 % Double Excitation Contribution : 8.1837 % ||T1||/||T2|| : 3.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.553008 | | 3 1 | 2 2 | 13 | | 0.751590 | | 3 1 | 4 2 | 15 | | 0.203796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075678 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.082677 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.068012 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081588 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091942 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.091082 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.095541 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.096818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.191642 Printed all double excitations greater than 0.057214 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183948 5.005493 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.803506729519753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1612 % Double Excitation Contribution : 8.8388 % ||T1||/||T2|| : 3.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.776978 | | 3 1 | 2 2 | 13 | | -0.525148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086762 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102762 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.091973 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.105791 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.099202 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064588 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069958 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070254 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.065735 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.068928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059460 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.331768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1654736164 4.5027661517 2 0.2636699211 7.1748235277 3 0.3317274588 9.0267633339 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.821981609300060 @@ 3 2 -7.723785304568269 @@ 3 3 -7.655727766887817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4693 % Double Excitation Contribution (+/-): 0.0079 % / 1.5228 % ||T1||/||T2|| : 8.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.711442 | | 3 1 | 2 2 | 13 | | -0.607067 | | 3 1 | 3 2 | 14 | | 0.260777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033457 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044245 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0111 % Double Excitation Contribution (+/-): 0.0062 % / 1.9827 % ||T1||/||T2|| : 7.0199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.678187 | | 3 1 | 2 2 | 13 | | 0.651267 | | 3 1 | 4 2 | 15 | | 0.228240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036837 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046009 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039429 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045428 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038655 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1169 % Double Excitation Contribution (+/-): 0.0066 % / 1.8765 % ||T1||/||T2|| : 7.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.323960 | | 3 1 | 3 2 | 14 | | 0.922738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028034 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048648 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053949 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046037 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052675 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027445 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= 0.331727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165474 4.502766 2 0.263670 7.174823 3 0.331727 9.026763 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 -7.655727768278126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4693 % Double Excitation Contribution (+/-): 0.0079 % / 1.5228 % ||T1||/||T2|| : 8.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.711442 | | 3 1 | 2 2 | 13 | | -0.607067 | | 3 1 | 3 2 | 14 | | 0.260777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033457 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044245 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0111 % Double Excitation Contribution (+/-): 0.0062 % / 1.9827 % ||T1||/||T2|| : 7.0199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.678187 | | 3 1 | 2 2 | 13 | | 0.651267 | | 3 1 | 4 2 | 15 | | 0.228240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036837 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046009 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039429 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045428 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038655 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1169 % Double Excitation Contribution (+/-): 0.0066 % / 1.8765 % ||T1||/||T2|| : 7.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.323960 | | 3 1 | 3 2 | 14 | | 0.922738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028034 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048648 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053949 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046037 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.052675 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.051556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027445 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= 0.263670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165472 4.502724 2 0.263668 7.174768 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.723787346437593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4693 % Double Excitation Contribution (+/-): 0.0079 % / 1.5228 % ||T1||/||T2|| : 8.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.711446 | | 3 1 | 2 2 | 13 | | -0.607062 | | 3 1 | 3 2 | 14 | | 0.260776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033458 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044246 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0111 % Double Excitation Contribution (+/-): 0.0062 % / 1.9827 % ||T1||/||T2|| : 7.0199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.678181 | | 3 1 | 2 2 | 13 | | 0.651272 | | 3 1 | 4 2 | 15 | | 0.228242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036836 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046008 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039428 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.051318 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045427 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031714 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.039252 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031904 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038656 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165470 4.502665 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.821985321505884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4693 % Double Excitation Contribution (+/-): 0.0079 % / 1.5228 % ||T1||/||T2|| : 8.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.711446 | | 3 1 | 2 2 | 13 | | -0.607062 | | 3 1 | 3 2 | 14 | | 0.260776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033458 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041813 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.035715 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044246 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.041210 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024983 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030977 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027339 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.031416 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024744 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.722399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3440712617 9.3626552989 2 0.5903083465 16.0631072203 3 0.7166186098 19.5001843238 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.643383963928015 @@ 4 2 -7.397146879121848 @@ 4 3 -7.270836615851043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2527 % Double Excitation Contribution : 8.7473 % ||T1||/||T2|| : 3.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951243 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099695 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120902 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107494 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.126448 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117868 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.062850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.191053 Printed all double excitations greater than 0.059152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4952 % Double Excitation Contribution : 97.5048 % ||T1||/||T2|| : 0.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.051179 | | 4 1 | 2 2 | 6 | | -0.041329 | | 4 1 | 3 2 | 7 | | -0.143451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.308964 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.365439 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.227901 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.365439 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.380058 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.246189 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.227901 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.246189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8701 Printed all single excitations greater than 0.031592 Printed all double excitations greater than 0.197489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3336 % Double Excitation Contribution : 92.6664 % ||T1||/||T2|| : 0.2813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.114720 | | 4 1 | 3 2 | 7 | | 0.241712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.480708 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.217538 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.217498 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.435322 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227224 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.209752 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227221 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.209754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8821 Printed all single excitations greater than 0.054161 Printed all double excitations greater than 0.192527 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= 0.716619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344071 9.362661 2 0.590317 16.063341 3 0.716627 19.500408 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.270828388362100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2527 % Double Excitation Contribution : 8.7473 % ||T1||/||T2|| : 3.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951243 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099695 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120902 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107494 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.126448 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117868 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.062850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.191053 Printed all double excitations greater than 0.059152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4953 % Double Excitation Contribution : 97.5047 % ||T1||/||T2|| : 0.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.051178 | | 4 1 | 2 2 | 6 | | -0.041330 | | 4 1 | 3 2 | 7 | | -0.143453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.308960 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.365437 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.227899 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.365437 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.380061 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.246191 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.227899 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.246191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8701 Printed all single excitations greater than 0.031593 Printed all double excitations greater than 0.197489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3335 % Double Excitation Contribution : 92.6665 % ||T1||/||T2|| : 0.2813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.114719 | | 4 1 | 3 2 | 7 | | 0.241711 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.480710 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.217541 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.217501 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.435319 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227222 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.209751 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227219 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.209752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8821 Printed all single excitations greater than 0.054161 Printed all double excitations greater than 0.192527 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= 0.590317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344076 9.362786 2 0.590498 16.068273 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= 0.590498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344076 9.362786 2 0.590498 16.068267 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.396957278617277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2563 % Double Excitation Contribution : 8.7437 % ||T1||/||T2|| : 3.2306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099663 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120868 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107472 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.126426 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117860 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.062853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.191056 Printed all double excitations greater than 0.059140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4967 % Double Excitation Contribution : 97.5033 % ||T1||/||T2|| : 0.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.051156 | | 4 1 | 2 2 | 6 | | -0.041357 | | 4 1 | 3 2 | 7 | | -0.143503 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.308927 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.365408 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.227931 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.365408 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.380041 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.246212 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.227931 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.246212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8700 Printed all single excitations greater than 0.031602 Printed all double excitations greater than 0.197488 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344084 9.363005 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.643371128328934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2631 % Double Excitation Contribution : 8.7369 % ||T1||/||T2|| : 3.2320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.951298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099592 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120804 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107422 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.126386 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.117835 | | 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | -0.062851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.191063 Printed all double excitations greater than 0.059117 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.708167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3439851466 9.3603119866 2 0.5817996235 15.8315730886 3 0.7018400384 19.0980389397 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.643470079073056 @@ 4 2 -7.405655602160394 @@ 4 3 -7.285615187237808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9432 % Double Excitation Contribution (+/-): 0.0061 % / 2.0507 % ||T1||/||T2|| : 6.9007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050643 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061661 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053974 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.064726 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060904 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0135 % / 99.9865 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.310638 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.371130 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.236515 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.371130 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.397463 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.261269 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.236515 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.261269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8822 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8312 % Double Excitation Contribution (+/-): 0.0076 % / 99.1611 % ||T1||/||T2|| : 0.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.067734 | | 4 1 | 3 2 | 7 | | 0.058439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.511015 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.297070 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.317056 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.511015 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.297070 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.317056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.018234 Printed all double excitations greater than 0.199167 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= 0.701840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343985 9.360305 2 0.581809 15.831836 3 0.701850 19.098303 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.285605496011279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9432 % Double Excitation Contribution (+/-): 0.0061 % / 2.0507 % ||T1||/||T2|| : 6.9007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050643 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061661 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053974 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.064726 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060904 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0135 % / 99.9865 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.310638 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.371130 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.236515 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.371130 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.397463 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.261269 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.236515 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.261269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8822 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8312 % Double Excitation Contribution (+/-): 0.0076 % / 99.1611 % ||T1||/||T2|| : 0.0916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.067734 | | 4 1 | 3 2 | 7 | | 0.058439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.511015 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.297070 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.317056 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.511015 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.297070 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.317056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.018234 Printed all double excitations greater than 0.199167 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= 0.581809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343980 9.360175 2 0.581987 15.836662 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= 0.581987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343980 9.360175 2 0.581986 15.836655 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.405468857541194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9432 % Double Excitation Contribution (+/-): 0.0061 % / 2.0507 % ||T1||/||T2|| : 6.9007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050643 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061661 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053974 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.064726 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060904 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0136 % / 99.9864 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.310616 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.371106 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.236552 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.371106 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.397434 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.261287 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.236552 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.261287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8822 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= 0.343980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343988 9.360383 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.643467472257083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9455 % Double Excitation Contribution (+/-): 0.0060 % / 2.0485 % ||T1||/||T2|| : 6.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985017 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050589 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061609 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053936 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.064696 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060892 | | 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | 0.032023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028667 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9306268308 Total MP2 energy: -7.9764937743 Total CC2 energy: -7.9766049802 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1539899 | 4.19028 | 33796.881 | 96.41 | | ^1A1 | 2 | 0.2503218 | 6.81160 | 54939.295 | 96.24 | | ^1A1 | 3 | 0.2722763 | 7.40901 | 59757.739 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1359382 | 3.69907 | 29834.992 | 99.49 | | ^3A1 | 2 | 0.2267419 | 6.16996 | 49764.084 | 99.30 | | ^3A1 | 3 | 0.2715653 | 7.38967 | 59601.695 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1919522 | 5.22328 | 42128.629 | 95.67 | | ^1B1 | 2 | 0.2780529 | 7.56621 | 61025.566 | 95.74 | | ^1B1 | 3 | 0.3568877 | 9.71141 | 78327.798 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1700613 | 4.62760 | 37324.145 | 99.46 | | ^3B1 | 2 | 0.2682178 | 7.29858 | 58867.010 | 98.99 | | ^3B1 | 3 | 0.3380201 | 9.19799 | 74186.827 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1919522 | 5.22328 | 42128.629 | 95.67 | | ^1B2 | 2 | 0.2780529 | 7.56621 | 61025.566 | 95.74 | | ^1B2 | 3 | 0.3568877 | 9.71141 | 78327.798 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1700613 | 4.62760 | 37324.145 | 99.46 | | ^3B2 | 2 | 0.2682178 | 7.29858 | 58867.010 | 98.99 | | ^3B2 | 3 | 0.3380201 | 9.19799 | 74186.827 | 99.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3516173 | 9.56799 | 77171.067 | 95.64 | | ^1A2 | 2 | 0.7166665 | 19.50149 | 157290.114 | 0.05 | | ^1A2 | 3 | 0.7880369 | 21.44357 | 172954.106 | 83.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3520844 | 9.58070 | 77273.594 | 99.21 | | ^3A2 | 2 | 0.7164781 | 19.49636 | 157248.759 | 0.00 | | ^3A2 | 3 | 0.7877566 | 21.43595 | 172892.582 | 98.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8226150600 2 ^1A1 -7.7262831327 3 ^1A1 -7.7043286848 1 ^3A1 -7.8406667531 2 ^3A1 -7.7498631286 3 ^3A1 -7.7050396747 1 ^1B1 -7.7846528208 2 ^1B1 -7.6985520421 3 ^1B1 -7.6197172716 1 ^3B1 -7.8065436603 2 ^3B1 -7.7083871460 3 ^3B1 -7.6385849229 1 ^1B2 -7.7846528208 2 ^1B2 -7.6985520421 3 ^1B2 -7.6197172716 1 ^3B2 -7.8065436603 2 ^3B2 -7.7083871460 3 ^3B2 -7.6385849229 1 ^1A2 -7.6249877217 2 ^1A2 -7.2599384832 3 ^1A2 -7.1885680840 1 ^3A2 -7.6245205765 2 ^3A2 -7.2601269100 3 ^3A2 -7.1888484073 Total SCF energy: -7.9306268308 Total RSTAR energy: -7.9766049802 Total CCSD energy: -7.9873246010 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1461683 | 3.97744 | 32080.231 | 91.93 | | ^1A1 | 2 | 0.2429525 | 6.61107 | 53321.909 | 92.07 | | ^1A1 | 3 | 0.2672480 | 7.27219 | 58654.148 | 92.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1333816 | 3.62950 | 29273.878 | 98.82 | | ^3A1 | 2 | 0.2234360 | 6.08000 | 49038.533 | 98.47 | | ^3A1 | 3 | 0.2663123 | 7.24673 | 58448.799 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1841082 | 5.00984 | 40407.076 | 91.30 | | ^1B1 | 2 | 0.2722720 | 7.40890 | 59756.806 | 91.95 | | ^1B1 | 3 | 0.3479318 | 9.46771 | 76362.203 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1655233 | 4.50412 | 36328.170 | 98.50 | | ^3B1 | 2 | 0.2637290 | 7.17643 | 57881.831 | 98.04 | | ^3B1 | 3 | 0.3317684 | 9.02788 | 72814.749 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1841082 | 5.00984 | 40407.076 | 91.30 | | ^1B2 | 2 | 0.2722720 | 7.40890 | 59756.806 | 91.95 | | ^1B2 | 3 | 0.3479318 | 9.46771 | 76362.203 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1655233 | 4.50412 | 36328.170 | 98.50 | | ^3B2 | 2 | 0.2637290 | 7.17643 | 57881.831 | 98.04 | | ^3B2 | 3 | 0.3317684 | 9.02788 | 72814.749 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3441760 | 9.36551 | 75537.906 | 91.40 | | ^1A2 | 2 | 0.5964613 | 16.23054 | 130908.113 | 2.68 | | ^1A2 | 3 | 0.7223990 | 19.65748 | 158548.259 | 8.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3440305 | 9.36155 | 75505.975 | 97.98 | | ^3A2 | 2 | 0.5881578 | 16.00459 | 129085.719 | 0.00 | | ^3A2 | 3 | 0.7081671 | 19.27021 | 155424.714 | 0.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8411563117 2 ^1A1 -7.7443721044 3 ^1A1 -7.7200766364 1 ^3A1 -7.8539429962 2 ^3A1 -7.7638886026 3 ^3A1 -7.7210122744 1 ^1B1 -7.8032164159 2 ^1B1 -7.7150525568 3 ^1B1 -7.6393928022 1 ^3B1 -7.8218012776 2 ^3B1 -7.7235955719 3 ^3B1 -7.6555561886 1 ^1B2 -7.8032164159 2 ^1B2 -7.7150525568 3 ^1B2 -7.6393928022 1 ^3B2 -7.8218012776 2 ^3B2 -7.7235955719 3 ^3B2 -7.6555561886 1 ^1A2 -7.6431485726 2 ^1A2 -7.3908633439 3 ^1A2 -7.2649255726 1 ^3A2 -7.6432940627 2 ^3A2 -7.3991667828 3 ^3A2 -7.2791574888 Total SCF energy: -7.9306268308 Total RSTAR energy: -7.9873246010 Total CC3 energy: -7.9874552257 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1459003 | 3.97015 | 32021.420 | 91.75 | | ^1A1 | 2 | 0.2428624 | 6.60862 | 53302.128 | 91.96 | | ^1A1 | 3 | 0.2671455 | 7.26940 | 58631.669 | 92.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1333953 | 3.62987 | 29276.882 | 98.79 | | ^3A1 | 2 | 0.2234333 | 6.07993 | 49037.948 | 98.45 | | ^3A1 | 3 | 0.2662292 | 7.24447 | 58430.561 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1839485 | 5.00549 | 40372.028 | 91.16 | | ^1B1 | 2 | 0.2721645 | 7.40597 | 59733.202 | 91.82 | | ^1B1 | 3 | 0.3478530 | 9.46556 | 76344.904 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1654699 | 4.50267 | 36316.446 | 98.47 | | ^3B1 | 2 | 0.2636679 | 7.17477 | 57868.410 | 98.01 | | ^3B1 | 3 | 0.3317275 | 9.02676 | 72805.761 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1839485 | 5.00549 | 40372.028 | 91.16 | | ^1B2 | 2 | 0.2721645 | 7.40597 | 59733.202 | 91.82 | | ^1B2 | 3 | 0.3478530 | 9.46556 | 76344.904 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1654699 | 4.50267 | 36316.446 | 98.47 | | ^3B2 | 2 | 0.2636679 | 7.17477 | 57868.410 | 98.01 | | ^3B2 | 3 | 0.3317275 | 9.02676 | 72805.761 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3440841 | 9.36300 | 75517.730 | 91.26 | | ^1A2 | 2 | 0.5904979 | 16.06827 | 129599.318 | 2.50 | | ^1A2 | 3 | 0.7166268 | 19.50041 | 157281.409 | 7.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3439878 | 9.36038 | 75496.585 | 97.95 | | ^3A2 | 2 | 0.5819864 | 15.83665 | 127731.242 | 0.00 | | ^3A2 | 3 | 0.7018497 | 19.09830 | 154038.209 | 0.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8415548994 2 ^1A1 -7.7445928564 3 ^1A1 -7.7203096826 1 ^3A1 -7.8540599345 2 ^3A1 -7.7640218909 3 ^3A1 -7.7212259981 1 ^1B1 -7.8035067295 2 ^1B1 -7.7152907310 3 ^1B1 -7.6396022438 1 ^3B1 -7.8219853215 2 ^3B1 -7.7237873464 3 ^3B1 -7.6557277683 1 ^1B2 -7.8035067295 2 ^1B2 -7.7152907310 3 ^1B2 -7.6396022438 1 ^3B2 -7.8219853215 2 ^3B2 -7.7237873464 3 ^3B2 -7.6557277683 1 ^1A2 -7.6433711283 2 ^1A2 -7.3969572786 3 ^1A2 -7.2708283884 1 ^3A2 -7.6434674723 2 ^3A2 -7.4054688575 3 ^3A2 -7.2856054960 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 613.393 106.206 Date and time (Linux) : Wed Oct 9 17:24:49 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 14 seconds Total wall time used in DALTON: 1 minute 46 seconds Date and time (Linux) : Wed Oct 9 17:24:49 2019 Host name : nazare020.cluster