************************************************************************ *************** 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 17:20:38 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.38937234 Isotope 1 1 : 0.00000000 0.00000000 2.71062766 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3893723446 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.371477 0.000000 1.000000 0.000000 IC 2.371477 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213107.26 MHz ( 7.108493 cm-1) @ Nuclear repulsion energy : 0.967741935484 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.54251062 3.92067068 13.07794967 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.03 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 -2.482649 -0.579802 -0.170265 -0.071283 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 17:20:38 2019 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.93786239266 5.79D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.967257 @ MULPOP Li 0.63; H -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97987002228 1.50D-01 -4.20D-02 2 0 0 0 Virial theorem: -V/T = 1.996096 @ MULPOP Li 0.33; H -0.33; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98346829869 2.54D-02 -3.60D-03 2 0 0 0 Virial theorem: -V/T = 2.002316 @ MULPOP Li 0.18; H -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98365900635 3.55D-03 -1.91D-04 2 0 0 0 Virial theorem: -V/T = 2.002898 @ MULPOP Li 0.14; H -0.14; ----------------------------------------------------------------------------- @ 5 -7.98366506687 9.48D-04 -6.06D-06 2 0 0 0 Virial theorem: -V/T = 2.002842 @ MULPOP Li 0.13; H -0.13; ----------------------------------------------------------------------------- @ 6 -7.98366571193 2.00D-04 -6.45D-07 2 0 0 0 Virial theorem: -V/T = 2.002826 @ MULPOP Li 0.13; H -0.13; ----------------------------------------------------------------------------- @ 7 -7.98366573611 1.27D-05 -2.42D-08 2 0 0 0 Virial theorem: -V/T = 2.002820 @ MULPOP Li 0.13; H -0.13; ----------------------------------------------------------------------------- @ 8 -7.98366573616 1.54D-06 -5.55D-11 2 0 0 0 Virial theorem: -V/T = 2.002820 @ MULPOP Li 0.13; H -0.13; ----------------------------------------------------------------------------- @ 9 -7.98366573616 2.96D-07 -9.52D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.983665736163 2.96D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.45367902 -0.29788712 0.00089594 0.10080494 0.14983161 0.28120685 0.36587018 0.56954742 0.73054970 0.92156364 2.01040644 2 B1 0.04236728 0.17766697 0.36306421 1.77915440 3 B2 0.04236728 0.17766697 0.36306421 1.77915440 4 A2 0.36587018 E(LUMO) : 0.00089594 au (symmetry 1) - E(HOMO) : -0.29788712 au (symmetry 1) ------------------------------------------ gap : 0.29878306 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.983665736163 @ Nuclear repulsion: 0.967741935484 @ Electronic energy: -8.951407671647 @ Final gradient norm: 0.000000295646 Date and time (Linux) : Wed Oct 9 17:20:38 2019 Host name : nazare086.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 0.9991 -0.0249 0.1290 -0.0135 -0.4131 -0.2841 -0.0000 2 Li :s -0.0003 0.2987 0.0672 0.0384 -1.3431 -0.8565 -0.0000 3 Li :s -0.0041 0.1166 -0.8116 0.6802 1.6572 0.4387 -0.0000 4 Li :pz -0.0134 0.2675 0.2069 -0.3448 0.7415 -0.8421 -0.0000 5 Li :pz 0.0027 0.0127 0.4906 1.1206 -0.2790 0.2702 0.0000 6 Li :dxx -0.0003 -0.0195 0.0044 -0.0100 -0.0604 -0.2078 -0.5000 7 Li :dyy -0.0003 -0.0195 0.0044 -0.0100 -0.0604 -0.2078 0.5000 8 Li :dzz -0.0043 0.0272 -0.0249 0.0328 -0.0770 0.3054 0.0000 9 H :s 0.0056 0.6648 0.1176 -0.1645 0.0329 0.1700 -0.0000 10 H :s 0.0093 -0.0735 0.0314 -0.5136 -0.3176 0.4710 0.0000 11 H :pz -0.0015 -0.0120 -0.0001 0.0066 0.0083 0.0115 -0.0000 Orbital 8 9 10 11 1 Li :s -0.8577 0.7240 -0.0226 0.7173 2 Li :s -2.1504 3.3859 -0.4766 2.0543 3 Li :s -0.1137 0.4340 0.2316 0.0083 4 Li :pz -2.2053 -0.3796 -0.2142 1.3197 5 Li :pz -0.0456 0.0318 0.2855 -0.1070 6 Li :dxx 0.4793 -0.9846 0.2353 -0.4130 7 Li :dyy 0.4793 -0.9846 0.2353 -0.4130 8 Li :dzz -0.8600 -1.2228 -0.0993 0.1509 9 H :s -0.1389 0.3102 2.4229 0.1009 10 H :s 3.5787 0.2171 -2.4254 -1.8760 11 H :pz -0.0166 -0.0315 -0.0288 1.1761 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0847 -1.2689 0.1568 -0.1876 2 Li :px 0.9429 0.8684 -0.0554 0.0495 3 Li :dxz -0.0533 0.1217 0.9920 -0.2941 4 H :px 0.0073 -0.0105 -0.0013 1.0537 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0847 -1.2689 0.1568 -0.1876 2 Li :py 0.9429 0.8684 -0.0554 0.0495 3 Li :dyz -0.0533 0.1217 0.9920 -0.2941 4 H :py 0.0073 -0.0105 -0.0013 1.0537 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:20:38 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -8.0075920836689871 Iter. 1: Coupled cluster CC2 energy : -8.0075898073659069 Iter. 2: Coupled cluster CC2 energy : -8.0077339907923530 Iter. 3: Coupled cluster CC2 energy : -8.0077499620862529 Iter. 4: Coupled cluster CC2 energy : -8.0077464586435774 Iter. 5: Coupled cluster CC2 energy : -8.0077467961546471 Iter. 6: Coupled cluster CC2 energy : -8.0077468374771996 Iter. 7: Coupled cluster CC2 energy : -8.0077468323503265 CC2 energy converged to within 0.10D-07 is -8.007746832350 Final 2-norm of the CC vector function: 1.51475770D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9836657362 Total MP2 energy: -8.0075920837 Total CC2 energy: -8.0077468324 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1353276782 3.6824534463 2 0.2468151053 6.7161806589 3 0.2798498435 7.6151016131 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.872419154130847 @@ 1 2 -7.760931727059353 @@ 1 3 -7.727896988830710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8486 % Double Excitation Contribution : 4.1514 % ||T1||/||T2|| : 4.8050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.942021 | | 1 1 | 3 2 | 12 | | 0.229146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.102519 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.128043 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078952 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.064139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2681 % Double Excitation Contribution : 2.7319 % ||T1||/||T2|| : 5.9669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.967082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.052750 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118715 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.041309 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.049737 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.055439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.033057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5391 % Double Excitation Contribution : 4.4609 % ||T1||/||T2|| : 4.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.245553 | | 1 1 | 3 2 | 12 | | 0.934006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.114254 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.122685 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083220 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042242 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1146333259 3.1193314746 2 0.2121352301 5.7724932513 3 0.2801888049 7.6243252216 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.893113506441372 @@ 1 2 -7.795611602229235 @@ 1 3 -7.727558027444891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4880 % Double Excitation Contribution (+/-): 0.0013 % / 0.5107 % ||T1||/||T2|| : 13.9395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.898504 | | 1 1 | 2 2 | 11 | | -0.339890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.042370 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037584 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.033107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3834 % Double Excitation Contribution (+/-): 0.0007 % / 0.6159 % ||T1||/||T2|| : 12.6961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.316686 | | 1 1 | 2 2 | 11 | | 0.889818 | | 1 1 | 3 2 | 12 | | 0.258321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.058796 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.020293 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.021424 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9706 % Double Excitation Contribution (+/-): 0.0013 % / 1.0281 % ||T1||/||T2|| : 9.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.255983 | | 1 1 | 3 2 | 12 | | 0.942909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038654 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.041569 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.058309 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042651 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020292 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725240446 4.6946180627 2 0.2777543996 7.5580816829 3 0.4444331108 12.0936401325 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835222787764219 @@ 2 2 -7.729992432773716 @@ 2 3 -7.563313721590728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1653 % Double Excitation Contribution : 4.8347 % ||T1||/||T2|| : 4.4366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.914120 | | 2 1 | 2 2 | 6 | | -0.336043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.104887 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.127622 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087810 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.068018 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6920 % Double Excitation Contribution : 4.3080 % ||T1||/||T2|| : 4.7130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.339922 | | 2 1 | 2 2 | 6 | | 0.915620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066169 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.092618 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.101939 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.098808 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5247 % Double Excitation Contribution : 3.4753 % ||T1||/||T2|| : 5.2701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.980006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055700 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.047230 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.066400 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.086916 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.084769 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037284 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565288624 4.2593670144 2 0.2691080505 7.3228025554 3 0.3991759689 10.8621306572 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851217969962838 @@ 2 2 -7.738638781876453 @@ 2 3 -7.608570863448090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3744 % Double Excitation Contribution (+/-): 0.0011 % / 0.6245 % ||T1||/||T2|| : 12.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879522 | | 2 1 | 2 2 | 6 | | -0.430972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.033365 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048034 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031045 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1299 % Double Excitation Contribution (+/-): 0.0011 % / 0.8690 % ||T1||/||T2|| : 10.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.453225 | | 2 1 | 2 2 | 6 | | 0.868222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027203 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038299 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021545 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019209 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.035744 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.046555 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031978 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3411 % Double Excitation Contribution (+/-): 0.0008 % / 0.6580 % ||T1||/||T2|| : 12.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.234662 | | 2 1 | 3 2 | 7 | | -0.964312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021805 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019241 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037142 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041609 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031358 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016234 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725240446 4.6946180627 2 0.2777543996 7.5580816829 3 0.4444331108 12.0936401325 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835222787764219 @@ 3 2 -7.729992432773716 @@ 3 3 -7.563313721590728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1653 % Double Excitation Contribution : 4.8347 % ||T1||/||T2|| : 4.4366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.914120 | | 3 1 | 2 2 | 6 | | -0.336043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.104887 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.127622 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087810 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.068018 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6920 % Double Excitation Contribution : 4.3080 % ||T1||/||T2|| : 4.7130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.339922 | | 3 1 | 2 2 | 6 | | 0.915620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066169 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.092618 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.101939 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.098808 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5247 % Double Excitation Contribution : 3.4753 % ||T1||/||T2|| : 5.2701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.980006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.055700 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.047230 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.066400 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.086916 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.084769 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037284 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565288624 4.2593670144 2 0.2691080505 7.3228025554 3 0.3991759689 10.8621306572 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851217969962839 @@ 3 2 -7.738638781876455 @@ 3 3 -7.608570863448089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3744 % Double Excitation Contribution (+/-): 0.0011 % / 0.6245 % ||T1||/||T2|| : 12.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879522 | | 3 1 | 2 2 | 6 | | -0.430972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.033365 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048034 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031045 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1299 % Double Excitation Contribution (+/-): 0.0011 % / 0.8690 % ||T1||/||T2|| : 10.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.453225 | | 3 1 | 2 2 | 6 | | 0.868222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027203 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038299 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.021545 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019209 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.035744 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.046555 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031978 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3411 % Double Excitation Contribution (+/-): 0.0008 % / 0.6580 % ||T1||/||T2|| : 12.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.234662 | | 3 1 | 3 2 | 7 | | -0.964312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021805 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019241 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037142 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041609 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031358 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016234 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4315825676 11.7439590642 2 0.6812870107 18.5387626044 3 0.8158084892 22.1992782401 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.576164264791918 @@ 4 2 -7.326459821686616 @@ 4 3 -7.191938343196498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9409 % Double Excitation Contribution : 5.0591 % ||T1||/||T2|| : 4.3320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.974375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.057399 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.045239 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.045239 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.051575 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.096429 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.108537 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.105316 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.194875 Printed all double excitations greater than 0.044985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2807 % Double Excitation Contribution : 99.7193 % ||T1||/||T2|| : 0.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.052985 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.010597 Printed all double excitations greater than 0.199719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707103 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707111 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4311048670 11.7309601694 2 0.6805087936 18.5175862413 3 0.8158086987 22.1992839421 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.576641965397374 @@ 4 2 -7.327238038736184 @@ 4 3 -7.191938133651412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3103 % Double Excitation Contribution (+/-): 0.0007 % / 0.6890 % ||T1||/||T2|| : 11.9997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.996545 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.038782 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.048995 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.040100 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0002 % Double Excitation Contribution (+/-): 0.0000 % / 99.9998 % ||T1||/||T2|| : 0.0014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.001389 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999999 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000278 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0077468323503265 Iter. 1: Coupled cluster CCSD energy : -8.0134260059058970 Iter. 2: Coupled cluster CCSD energy : -8.0158016462820658 Iter. 3: Coupled cluster CCSD energy : -8.0159653709090772 Iter. 4: Coupled cluster CCSD energy : -8.0160563061878864 Iter. 5: Coupled cluster CCSD energy : -8.0160459646282689 Iter. 6: Coupled cluster CCSD energy : -8.0160457210300962 Iter. 7: Coupled cluster CCSD energy : -8.0160486361026546 Iter. 8: Coupled cluster CCSD energy : -8.0160492749128327 Iter. 9: Coupled cluster CCSD energy : -8.0160492170856532 Iter. 10: Coupled cluster CCSD energy : -8.0160491983777291 Iter. 11: Coupled cluster CCSD energy : -8.0160492033752693 CCSD energy converged to within 0.10D-07 is -8.016049203375 Final 2-norm of the CC vector function: 4.83973470D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9836657362 Total RSTAR energy: -8.0077468324 Total CCSD energy: -8.0160492034 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1257727937 3.4224518125 2 0.2374527707 6.4614185752 3 0.2726509404 7.4192094951 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.890276409677920 @@ 1 2 -7.778596432675039 @@ 1 3 -7.743398262949905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3267 % Double Excitation Contribution : 9.6733 % ||T1||/||T2|| : 3.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.910584 | | 1 1 | 3 2 | 12 | | 0.228575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.126792 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188078 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.143797 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190081 Printed all double excitations greater than 0.062204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6781 % Double Excitation Contribution : 7.3219 % ||T1||/||T2|| : 3.5578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.938136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096129 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174324 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105850 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192539 Printed all double excitations greater than 0.054118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9684 % Double Excitation Contribution : 9.0316 % ||T1||/||T2|| : 3.1737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.254410 | | 1 1 | 3 2 | 12 | | 0.905062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.131694 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.168409 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.140458 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.190755 Printed all double excitations greater than 0.060105 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1115881490 3.0364679959 2 0.2093741933 5.6973616172 3 0.2722923037 7.4094504941 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.904461054367115 @@ 1 2 -7.806675010087369 @@ 1 3 -7.743756899648130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6996 % Double Excitation Contribution (+/-): 0.0018 % / 1.2986 % ||T1||/||T2|| : 8.7120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906485 | | 1 1 | 2 2 | 11 | | -0.309567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062233 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059391 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5025 % Double Excitation Contribution (+/-): 0.0007 % / 1.4968 % ||T1||/||T2|| : 8.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.257608 | | 1 1 | 2 2 | 11 | | 0.905005 | | 1 1 | 3 2 | 12 | | 0.255546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083338 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028786 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024795 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043011 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5897 % Double Excitation Contribution (+/-): 0.0017 % / 2.4086 % ||T1||/||T2|| : 6.3630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.265398 | | 1 1 | 3 2 | 12 | | 0.931972 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041349 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.061909 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.086072 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.071623 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197575 Printed all double excitations greater than 0.031050 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1629471054 4.4340162908 2 0.2686102510 7.3092567417 3 0.4337243361 11.8022395517 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.853102097978918 @@ 2 2 -7.747438952412400 @@ 2 3 -7.582324867243971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8182 % Double Excitation Contribution : 10.1818 % ||T1||/||T2|| : 2.9701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879528 | | 2 1 | 2 2 | 6 | | -0.347441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129032 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.171827 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137131 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129680 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067138 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189545 Printed all double excitations greater than 0.063818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4404 % Double Excitation Contribution : 9.5596 % ||T1||/||T2|| : 3.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.360604 | | 2 1 | 2 2 | 6 | | 0.878024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076965 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129443 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155047 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154225 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190200 Printed all double excitations greater than 0.061837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6853 % Double Excitation Contribution : 9.3147 % ||T1||/||T2|| : 3.1202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.947866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119006 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165115 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160536 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190458 Printed all double excitations greater than 0.061040 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1502044823 4.0872718772 2 0.2617825176 7.1234646666 3 0.3924892983 10.6801770951 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.865844721102095 @@ 2 2 -7.754266685747791 @@ 2 3 -7.623559905047792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0705 % Double Excitation Contribution (+/-): 0.0015 % / 1.9279 % ||T1||/||T2|| : 7.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.875053 | | 2 1 | 2 2 | 6 | | -0.429840 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055025 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075879 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058688 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059481 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030503 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7699 % Double Excitation Contribution (+/-): 0.0015 % / 2.2286 % ||T1||/||T2|| : 6.6213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.448972 | | 2 1 | 2 2 | 6 | | 0.865452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031675 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046235 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031928 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035322 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057410 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076415 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061432 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0121 % Double Excitation Contribution (+/-): 0.0010 % / 1.9869 % ||T1||/||T2|| : 7.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.204864 | | 2 1 | 3 2 | 7 | | -0.965203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030973 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029904 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064717 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074550 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058294 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028199 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1629471054 4.4340162908 2 0.2686102510 7.3092567417 3 0.4337243361 11.8022395517 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.853102097978919 @@ 3 2 -7.747438952412401 @@ 3 3 -7.582324867243972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8182 % Double Excitation Contribution : 10.1818 % ||T1||/||T2|| : 2.9701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879528 | | 3 1 | 2 2 | 6 | | -0.347441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129032 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.171827 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137131 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129680 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067138 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.074943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189545 Printed all double excitations greater than 0.063818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4404 % Double Excitation Contribution : 9.5596 % ||T1||/||T2|| : 3.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.360604 | | 3 1 | 2 2 | 6 | | 0.878024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076965 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129443 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155047 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154225 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190200 Printed all double excitations greater than 0.061837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6853 % Double Excitation Contribution : 9.3147 % ||T1||/||T2|| : 3.1202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.947866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119006 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165115 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160536 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190458 Printed all double excitations greater than 0.061040 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1502044823 4.0872718772 2 0.2617825176 7.1234646666 3 0.3924892983 10.6801770951 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.865844721102096 @@ 3 2 -7.754266685747792 @@ 3 3 -7.623559905047792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0705 % Double Excitation Contribution (+/-): 0.0015 % / 1.9279 % ||T1||/||T2|| : 7.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.875053 | | 3 1 | 2 2 | 6 | | -0.429840 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055025 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075879 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058688 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059481 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030503 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198061 Printed all double excitations greater than 0.027781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7699 % Double Excitation Contribution (+/-): 0.0015 % / 2.2286 % ||T1||/||T2|| : 6.6213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.448972 | | 3 1 | 2 2 | 6 | | 0.865452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031675 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046235 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031928 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035322 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057410 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076415 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061432 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0121 % Double Excitation Contribution (+/-): 0.0010 % / 1.9869 % ||T1||/||T2|| : 7.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.204864 | | 3 1 | 3 2 | 7 | | -0.965203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030973 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029904 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064717 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074550 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058294 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028199 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4198024083 11.4234046248 2 0.5798203367 15.7777139540 3 0.6734507558 18.3255272620 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.596246795063799 @@ 4 2 -7.436228866699914 @@ 4 3 -7.342598447597111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0283 % Double Excitation Contribution : 10.9717 % ||T1||/||T2|| : 2.8486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.943547 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128262 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167189 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147423 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.188710 Printed all double excitations greater than 0.066247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5813 % Double Excitation Contribution : 99.4187 % ||T1||/||T2|| : 0.0765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.076244 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618134 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417575 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265065 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417575 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.015249 Printed all double excitations greater than 0.199418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630502 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303230 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630502 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4203540078 11.4384144105 2 0.5661812286 15.4065749446 3 0.6783658035 18.4592725140 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.595695195572590 @@ 4 2 -7.449867974749305 @@ 4 3 -7.337683399874373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6452 % Double Excitation Contribution (+/-): 0.0009 % / 2.3539 % ||T1||/||T2|| : 6.4395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068105 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088105 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076667 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0029 % / 99.9971 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617575 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423582 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282284 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423581 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200339 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1421 % Double Excitation Contribution (+/-): 0.0013 % / 99.8566 % ||T1||/||T2|| : 0.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.037694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628697 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.300423 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628723 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.300386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.007539 Printed all double excitations greater than 0.199858 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -8.0160492033752693 Iter. 1: Coupled cluster CC3 energy : -8.0160604827542556 Iter. 2: Coupled cluster CC3 energy : -8.0160626199098903 Iter. 3: Coupled cluster CC3 energy : -8.0160635789456176 Iter. 4: Coupled cluster CC3 energy : -8.0160640255197144 Iter. 5: Coupled cluster CC3 energy : -8.0160640931846832 Iter. 6: Coupled cluster CC3 energy : -8.0160640654737172 Iter. 7: Coupled cluster CC3 energy : -8.0160640642627836 CC3 energy converged to within 0.10D-07 is -8.016064064263 Final 2-norm of the CC vector function: 3.69771266D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9836657362 Total RSTAR energy: -8.0160492034 Total CC3 energy: -8.0160640643 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 264 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.272651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1256860785 3.4200921719 2 0.2374387667 6.4610375081 3 0.2726053036 7.4179676533 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.890377985764654 @@ 1 2 -7.778625297524117 @@ 1 3 -7.743458760687151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2853 % Double Excitation Contribution : 9.7147 % ||T1||/||T2|| : 3.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.910294 | | 1 1 | 3 2 | 12 | | 0.228683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190037 Printed all double excitations greater than 0.062337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6616 % Double Excitation Contribution : 7.3384 % ||T1||/||T2|| : 3.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.938056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096324 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174569 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105988 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192522 Printed all double excitations greater than 0.054179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9373 % Double Excitation Contribution : 9.0627 % ||T1||/||T2|| : 3.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.254643 | | 1 1 | 3 2 | 12 | | 0.904932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.132037 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.168752 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.140706 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.190722 Printed all double excitations greater than 0.060208 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= 0.272605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125686 3.420092 2 0.237439 6.461038 3 0.272605 7.417968 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 -7.743458760054637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2853 % Double Excitation Contribution : 9.7147 % ||T1||/||T2|| : 3.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.910294 | | 1 1 | 3 2 | 12 | | 0.228683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190037 Printed all double excitations greater than 0.062337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6616 % Double Excitation Contribution : 7.3384 % ||T1||/||T2|| : 3.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.938056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096324 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174569 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105988 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192522 Printed all double excitations greater than 0.054179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9373 % Double Excitation Contribution : 9.0627 % ||T1||/||T2|| : 3.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.254643 | | 1 1 | 3 2 | 12 | | 0.904932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.132037 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.168752 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.140706 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.190722 Printed all double excitations greater than 0.060208 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= 0.237439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125687 3.420110 2 0.237439 6.461038 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 -7.778625288696006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2853 % Double Excitation Contribution : 9.7147 % ||T1||/||T2|| : 3.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.910295 | | 1 1 | 3 2 | 12 | | 0.228683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190037 Printed all double excitations greater than 0.062337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6616 % Double Excitation Contribution : 7.3384 % ||T1||/||T2|| : 3.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.938056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.096324 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.174569 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105988 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192522 Printed all double excitations greater than 0.054179 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125689 3.420166 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.890375267995516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2853 % Double Excitation Contribution : 9.7147 % ||T1||/||T2|| : 3.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.910295 | | 1 1 | 3 2 | 12 | | 0.228683 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.127161 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.188525 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.144049 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190037 Printed all double excitations greater than 0.062337 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.272292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1115885390 3.0364786082 2 0.2093789840 5.6974919804 3 0.2722425972 7.4080979094 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.904475525260613 @@ 1 2 -7.806685080216325 @@ 1 3 -7.743821467112504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6948 % Double Excitation Contribution (+/-): 0.0019 % / 1.3033 % ||T1||/||T2|| : 8.6959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906500 | | 1 1 | 2 2 | 11 | | -0.309425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4986 % Double Excitation Contribution (+/-): 0.0008 % / 1.5006 % ||T1||/||T2|| : 8.0998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.257422 | | 1 1 | 2 2 | 11 | | 0.904990 | | 1 1 | 3 2 | 12 | | 0.255627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083495 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028838 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024793 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043023 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5792 % Double Excitation Contribution (+/-): 0.0018 % / 2.4191 % ||T1||/||T2|| : 6.3488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.265477 | | 1 1 | 3 2 | 12 | | 0.931850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041414 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.062124 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.086267 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.071779 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031118 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= 0.272243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111589 3.036479 2 0.209379 5.697492 3 0.272243 7.408098 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 -7.743821467305985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6948 % Double Excitation Contribution (+/-): 0.0019 % / 1.3033 % ||T1||/||T2|| : 8.6959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906500 | | 1 1 | 2 2 | 11 | | -0.309425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4986 % Double Excitation Contribution (+/-): 0.0008 % / 1.5006 % ||T1||/||T2|| : 8.0998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.257422 | | 1 1 | 2 2 | 11 | | 0.904990 | | 1 1 | 3 2 | 12 | | 0.255627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083495 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028838 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024793 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043023 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5792 % Double Excitation Contribution (+/-): 0.0018 % / 2.4191 % ||T1||/||T2|| : 6.3488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | -0.265477 | | 1 1 | 3 2 | 12 | | 0.931850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041414 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.062124 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.086267 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.071779 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031118 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= 0.209379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111588 3.036468 2 0.209379 5.697484 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.806685376472367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6948 % Double Excitation Contribution (+/-): 0.0019 % / 1.3033 % ||T1||/||T2|| : 8.6959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906500 | | 1 1 | 2 2 | 11 | | -0.309425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4986 % Double Excitation Contribution (+/-): 0.0008 % / 1.5006 % ||T1||/||T2|| : 8.0998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.257420 | | 1 1 | 2 2 | 11 | | 0.904990 | | 1 1 | 3 2 | 12 | | 0.255626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.083494 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.028838 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.024793 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043023 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024506 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111588 3.036451 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.904476533264354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6948 % Double Excitation Contribution (+/-): 0.0019 % / 1.3033 % ||T1||/||T2|| : 8.6959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.906500 | | 1 1 | 2 2 | 11 | | -0.309425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062371 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.059514 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022849 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.433724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1628943836 4.4325816584 2 0.2685446733 7.3074722822 3 0.4336971360 11.8014993998 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.853169680638863 @@ 2 2 -7.747519390981468 @@ 2 3 -7.582366928212806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7861 % Double Excitation Contribution : 10.2139 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879227 | | 2 1 | 2 2 | 6 | | -0.347737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4139 % Double Excitation Contribution : 9.5861 % ||T1||/||T2|| : 3.0711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.360953 | | 2 1 | 2 2 | 6 | | 0.877731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190172 Printed all double excitations greater than 0.061923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6605 % Double Excitation Contribution : 9.3395 % ||T1||/||T2|| : 3.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.947750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190432 Printed all double excitations greater than 0.061121 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= 0.433697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162894 4.432582 2 0.268545 7.307472 3 0.433697 11.801499 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 -7.582366927956378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7861 % Double Excitation Contribution : 10.2139 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879227 | | 2 1 | 2 2 | 6 | | -0.347737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4139 % Double Excitation Contribution : 9.5861 % ||T1||/||T2|| : 3.0711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.360953 | | 2 1 | 2 2 | 6 | | 0.877731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190172 Printed all double excitations greater than 0.061923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6605 % Double Excitation Contribution : 9.3395 % ||T1||/||T2|| : 3.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.947750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190432 Printed all double excitations greater than 0.061121 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= 0.268545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162897 4.432651 2 0.268547 7.307547 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.747516652875627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7861 % Double Excitation Contribution : 10.2139 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879232 | | 2 1 | 2 2 | 6 | | -0.347724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4138 % Double Excitation Contribution : 9.5862 % ||T1||/||T2|| : 3.0711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.360940 | | 2 1 | 2 2 | 6 | | 0.877736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077141 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129735 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155282 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154378 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190172 Printed all double excitations greater than 0.061923 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162898 4.432692 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.853165618614784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7861 % Double Excitation Contribution : 10.2139 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.879232 | | 2 1 | 2 2 | 6 | | -0.347724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.392489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1501795439 4.0865932694 2 0.2617427767 7.1223832600 3 0.3924602764 10.6793873672 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.865884520369497 @@ 2 2 -7.754321287598666 @@ 2 3 -7.623603787900850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0016 % / 1.9334 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.874906 | | 2 1 | 2 2 | 6 | | -0.430077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7628 % Double Excitation Contribution (+/-): 0.0015 % / 2.2357 % ||T1||/||T2|| : 6.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.449168 | | 2 1 | 2 2 | 6 | | 0.865332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0041 % Double Excitation Contribution (+/-): 0.0011 % / 1.9948 % ||T1||/||T2|| : 7.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.204675 | | 2 1 | 3 2 | 7 | | -0.965209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028255 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= 0.392460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150180 4.086593 2 0.261743 7.122383 3 0.392460 10.679387 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 -7.623603788005163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0016 % / 1.9334 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.874906 | | 2 1 | 2 2 | 6 | | -0.430077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7628 % Double Excitation Contribution (+/-): 0.0015 % / 2.2357 % ||T1||/||T2|| : 6.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.449168 | | 2 1 | 2 2 | 6 | | 0.865332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0041 % Double Excitation Contribution (+/-): 0.0011 % / 1.9948 % ||T1||/||T2|| : 7.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.204675 | | 2 1 | 3 2 | 7 | | -0.965209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028255 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= 0.261743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150179 4.086586 2 0.261743 7.122380 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.754321411004184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0016 % / 1.9334 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.874909 | | 2 1 | 2 2 | 6 | | -0.430071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030585 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7628 % Double Excitation Contribution (+/-): 0.0015 % / 2.2357 % ||T1||/||T2|| : 6.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.449161 | | 2 1 | 2 2 | 6 | | 0.865335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046349 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029914 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150176 4.086503 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.865887847158278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0644 % Double Excitation Contribution (+/-): 0.0016 % / 1.9340 % ||T1||/||T2|| : 7.1179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.874907 | | 2 1 | 2 2 | 6 | | -0.430070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055165 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075992 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058774 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059500 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030587 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027825 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.433724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1628943836 4.4325816584 2 0.2685446733 7.3074722822 3 0.4336971360 11.8014993998 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.853169680638864 @@ 3 2 -7.747519390981469 @@ 3 3 -7.582366928212807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7861 % Double Excitation Contribution : 10.2139 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879227 | | 3 1 | 2 2 | 6 | | -0.347737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4139 % Double Excitation Contribution : 9.5861 % ||T1||/||T2|| : 3.0711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.360953 | | 3 1 | 2 2 | 6 | | 0.877731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190172 Printed all double excitations greater than 0.061923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6605 % Double Excitation Contribution : 9.3395 % ||T1||/||T2|| : 3.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.947750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190432 Printed all double excitations greater than 0.061121 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= 0.433697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162894 4.432582 2 0.268545 7.307472 3 0.433697 11.801499 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 -7.582366927956379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7861 % Double Excitation Contribution : 10.2139 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879227 | | 3 1 | 2 2 | 6 | | -0.347737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129366 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172076 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137324 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129720 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067334 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4139 % Double Excitation Contribution : 9.5861 % ||T1||/||T2|| : 3.0711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.360953 | | 3 1 | 2 2 | 6 | | 0.877731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077144 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129734 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155281 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154377 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190172 Printed all double excitations greater than 0.061923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6605 % Double Excitation Contribution : 9.3395 % ||T1||/||T2|| : 3.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.947750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.119256 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.165346 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.160744 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.190432 Printed all double excitations greater than 0.061121 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= 0.268545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162897 4.432651 2 0.268547 7.307547 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.747516652875627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7861 % Double Excitation Contribution : 10.2139 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879232 | | 3 1 | 2 2 | 6 | | -0.347724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4138 % Double Excitation Contribution : 9.5862 % ||T1||/||T2|| : 3.0711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.360940 | | 3 1 | 2 2 | 6 | | 0.877736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077141 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.129735 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.155282 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.154378 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.190172 Printed all double excitations greater than 0.061923 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162898 4.432692 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.853165618614783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7861 % Double Excitation Contribution : 10.2139 % ||T1||/||T2|| : 2.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.879232 | | 3 1 | 2 2 | 6 | | -0.347724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.129367 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.172077 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.137325 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129721 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067332 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.075097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.189511 Printed all double excitations greater than 0.063918 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.392489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1501795439 4.0865932694 2 0.2617427767 7.1223832600 3 0.3924602764 10.6793873672 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.865884520369497 @@ 3 2 -7.754321287598667 @@ 3 3 -7.623603787900850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0016 % / 1.9334 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.874906 | | 3 1 | 2 2 | 6 | | -0.430077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7628 % Double Excitation Contribution (+/-): 0.0015 % / 2.2357 % ||T1||/||T2|| : 6.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.449168 | | 3 1 | 2 2 | 6 | | 0.865332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0041 % Double Excitation Contribution (+/-): 0.0011 % / 1.9948 % ||T1||/||T2|| : 7.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.204675 | | 3 1 | 3 2 | 7 | | -0.965209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028255 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= 0.392460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150180 4.086593 2 0.261743 7.122383 3 0.392460 10.679387 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 -7.623603788005163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0016 % / 1.9334 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.874906 | | 3 1 | 2 2 | 6 | | -0.430077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030586 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7628 % Double Excitation Contribution (+/-): 0.0015 % / 2.2357 % ||T1||/||T2|| : 6.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.449168 | | 3 1 | 2 2 | 6 | | 0.865332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046350 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0041 % Double Excitation Contribution (+/-): 0.0011 % / 1.9948 % ||T1||/||T2|| : 7.0073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.204675 | | 3 1 | 3 2 | 7 | | -0.965209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031097 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029984 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.064905 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.074672 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.058355 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028255 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= 0.261743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150179 4.086586 2 0.261743 7.122380 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.754321411004184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.0016 % / 1.9334 % ||T1||/||T2|| : 7.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.874909 | | 3 1 | 2 2 | 6 | | -0.430071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055158 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075987 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058758 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059489 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030585 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7628 % Double Excitation Contribution (+/-): 0.0015 % / 2.2357 % ||T1||/||T2|| : 6.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.449161 | | 3 1 | 2 2 | 6 | | 0.865335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046349 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031976 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035346 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.057572 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.076516 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.061524 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197750 Printed all double excitations greater than 0.029914 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150176 4.086503 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.865887847158278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0644 % Double Excitation Contribution (+/-): 0.0016 % / 1.9340 % ||T1||/||T2|| : 7.1179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.874907 | | 3 1 | 2 2 | 6 | | -0.430070 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.055165 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.075992 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.058774 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059500 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030587 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.030370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027825 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.673451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4197570470 11.4221702798 2 0.5788971700 15.7525933101 3 0.6725438707 18.3008496642 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.596307017299679 @@ 4 2 -7.437166894293857 @@ 4 3 -7.343520193545006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9940 % Double Excitation Contribution : 11.0060 % ||T1||/||T2|| : 2.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.943365 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128521 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167384 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147547 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.188673 Printed all double excitations greater than 0.066351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5865 % Double Excitation Contribution : 99.4135 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.076580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618644 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417779 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.264292 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417779 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.264292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.015316 Printed all double excitations greater than 0.199413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630955 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.302395 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630955 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.302395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.672544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419757 11.422171 2 0.578897 15.752600 3 0.672544 18.300856 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.343519943786767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9940 % Double Excitation Contribution : 11.0060 % ||T1||/||T2|| : 2.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.943365 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128521 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167384 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147547 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.188673 Printed all double excitations greater than 0.066351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5865 % Double Excitation Contribution : 99.4135 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.076580 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618644 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417779 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.264292 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417779 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.264292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.015316 Printed all double excitations greater than 0.199413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630955 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.302395 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630955 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.302395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419758 11.422209 2 0.578923 15.753304 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.437140785280087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9942 % Double Excitation Contribution : 11.0058 % ||T1||/||T2|| : 2.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.943366 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128523 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167386 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147549 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.188673 Printed all double excitations greater than 0.066350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5863 % Double Excitation Contribution : 99.4137 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.076568 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.618645 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.417780 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.264293 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.417780 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.264293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.015314 Printed all double excitations greater than 0.199413 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419761 11.422270 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.596303366484639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9942 % Double Excitation Contribution : 11.0058 % ||T1||/||T2|| : 2.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.943366 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.128523 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.167386 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.147549 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.188673 Printed all double excitations greater than 0.066350 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.678366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4203340842 11.4378722619 2 0.5652115898 15.3801897289 3 0.6774664309 18.4347993417 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.595729980054224 @@ 4 2 -7.450852474502376 @@ 4 3 -7.338597633322806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6379 % Double Excitation Contribution (+/-): 0.0009 % / 2.3612 % ||T1||/||T2|| : 6.4292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0028 % / 99.9972 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617982 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423874 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.281485 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423875 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200718 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.281484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1419 % Double Excitation Contribution (+/-): 0.0013 % / 99.8568 % ||T1||/||T2|| : 0.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.037670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629175 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.299552 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629176 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.299553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.007534 Printed all double excitations greater than 0.199858 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= 0.677466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420334 11.437872 2 0.565212 15.380197 3 0.677467 18.434806 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.338597387873175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6379 % Double Excitation Contribution (+/-): 0.0009 % / 2.3612 % ||T1||/||T2|| : 6.4292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0028 % / 99.9972 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617982 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423874 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.281485 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423875 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200718 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.281484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1419 % Double Excitation Contribution (+/-): 0.0013 % / 99.8568 % ||T1||/||T2|| : 0.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.037670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629175 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.299552 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629176 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.299553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.007534 Printed all double excitations greater than 0.199858 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= 0.565212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420334 11.437857 2 0.565244 15.381082 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.450819670021721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6379 % Double Excitation Contribution (+/-): 0.0009 % / 2.3612 % ||T1||/||T2|| : 6.4292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0028 % / 99.9972 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.617982 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.423874 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.281485 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.423875 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.200718 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.281484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 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= 0.420334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420333 11.437839 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.595731214350746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6379 % Double Excitation Contribution (+/-): 0.0009 % / 2.3612 % ||T1||/||T2|| : 6.4292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.988119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.068277 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.088241 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.076794 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030738 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9836657362 Total MP2 energy: -8.0075920837 Total CC2 energy: -8.0077468324 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1353277 | 3.68245 | 29700.992 | 95.85 | | ^1A1 | 2 | 0.2468151 | 6.71618 | 54169.654 | 97.27 | | ^1A1 | 3 | 0.2798498 | 7.61510 | 61419.941 | 95.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1146333 | 3.11933 | 25159.107 | 99.49 | | ^3A1 | 2 | 0.2121352 | 5.77249 | 46558.301 | 99.38 | | ^3A1 | 3 | 0.2801888 | 7.62433 | 61494.334 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1725240 | 4.69462 | 37864.651 | 95.17 | | ^1B1 | 2 | 0.2777544 | 7.55808 | 60960.044 | 95.69 | | ^1B1 | 3 | 0.4444331 | 12.09364 | 97541.792 | 96.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1565289 | 4.25937 | 34354.114 | 99.37 | | ^3B1 | 2 | 0.2691081 | 7.32280 | 59062.390 | 99.13 | | ^3B1 | 3 | 0.3991760 | 10.86213 | 87608.998 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1725240 | 4.69462 | 37864.651 | 95.17 | | ^1B2 | 2 | 0.2777544 | 7.55808 | 60960.044 | 95.69 | | ^1B2 | 3 | 0.4444331 | 12.09364 | 97541.792 | 96.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1565289 | 4.25937 | 34354.114 | 99.37 | | ^3B2 | 2 | 0.2691081 | 7.32280 | 59062.390 | 99.13 | | ^3B2 | 3 | 0.3991760 | 10.86213 | 87608.998 | 99.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4315826 | 11.74396 | 94721.424 | 94.94 | | ^1A2 | 2 | 0.6812870 | 18.53876 | 149525.214 | 0.28 | | ^1A2 | 3 | 0.8158085 | 22.19928 | 179049.266 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4311049 | 11.73096 | 94616.581 | 99.31 | | ^3A2 | 2 | 0.6805088 | 18.51759 | 149354.415 | 0.00 | | ^3A2 | 3 | 0.8158087 | 22.19928 | 179049.312 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8724191541 2 ^1A1 -7.7609317271 3 ^1A1 -7.7278969888 1 ^3A1 -7.8931135064 2 ^3A1 -7.7956116022 3 ^3A1 -7.7275580274 1 ^1B1 -7.8352227878 2 ^1B1 -7.7299924328 3 ^1B1 -7.5633137216 1 ^3B1 -7.8512179700 2 ^3B1 -7.7386387819 3 ^3B1 -7.6085708634 1 ^1B2 -7.8352227878 2 ^1B2 -7.7299924328 3 ^1B2 -7.5633137216 1 ^3B2 -7.8512179700 2 ^3B2 -7.7386387819 3 ^3B2 -7.6085708634 1 ^1A2 -7.5761642648 2 ^1A2 -7.3264598217 3 ^1A2 -7.1919383432 1 ^3A2 -7.5766419654 2 ^3A2 -7.3272380387 3 ^3A2 -7.1919381337 Total SCF energy: -7.9836657362 Total RSTAR energy: -8.0077468324 Total CCSD energy: -8.0160492034 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1257728 | 3.42245 | 27603.937 | 90.33 | | ^1A1 | 2 | 0.2374528 | 6.46142 | 52114.859 | 92.68 | | ^1A1 | 3 | 0.2726509 | 7.41921 | 59839.964 | 90.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1115881 | 3.03647 | 24490.768 | 98.70 | | ^3A1 | 2 | 0.2093742 | 5.69736 | 45952.323 | 98.50 | | ^3A1 | 3 | 0.2722923 | 7.40945 | 59761.252 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1629471 | 4.43402 | 35762.756 | 89.82 | | ^1B1 | 2 | 0.2686103 | 7.30926 | 58953.135 | 90.44 | | ^1B1 | 3 | 0.4337243 | 11.80224 | 95191.488 | 90.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1502045 | 4.08727 | 32966.073 | 98.07 | | ^3B1 | 2 | 0.2617825 | 7.12346 | 57454.621 | 97.77 | | ^3B1 | 3 | 0.3924893 | 10.68018 | 86141.443 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1629471 | 4.43402 | 35762.756 | 89.82 | | ^1B2 | 2 | 0.2686103 | 7.30926 | 58953.135 | 90.44 | | ^1B2 | 3 | 0.4337243 | 11.80224 | 95191.488 | 90.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1502045 | 4.08727 | 32966.073 | 98.07 | | ^3B2 | 2 | 0.2617825 | 7.12346 | 57454.621 | 97.77 | | ^3B2 | 3 | 0.3924893 | 10.68018 | 86141.443 | 98.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4198024 | 11.42340 | 92135.978 | 89.03 | | ^1A2 | 2 | 0.5798203 | 15.77771 | 127255.853 | 0.58 | | ^1A2 | 3 | 0.6734508 | 18.32553 | 147805.355 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4203540 | 11.43841 | 92257.040 | 97.65 | | ^3A2 | 2 | 0.5661812 | 15.40657 | 124262.415 | 0.00 | | ^3A2 | 3 | 0.6783658 | 18.45927 | 148884.083 | 0.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8902764097 2 ^1A1 -7.7785964327 3 ^1A1 -7.7433982629 1 ^3A1 -7.9044610544 2 ^3A1 -7.8066750101 3 ^3A1 -7.7437568996 1 ^1B1 -7.8531020980 2 ^1B1 -7.7474389524 3 ^1B1 -7.5823248672 1 ^3B1 -7.8658447211 2 ^3B1 -7.7542666857 3 ^3B1 -7.6235599050 1 ^1B2 -7.8531020980 2 ^1B2 -7.7474389524 3 ^1B2 -7.5823248672 1 ^3B2 -7.8658447211 2 ^3B2 -7.7542666857 3 ^3B2 -7.6235599050 1 ^1A2 -7.5962467951 2 ^1A2 -7.4362288667 3 ^1A2 -7.3425984476 1 ^3A2 -7.5956951956 2 ^3A2 -7.4498679747 3 ^3A2 -7.3376833999 Total SCF energy: -7.9836657362 Total RSTAR energy: -8.0160492034 Total CC3 energy: -8.0160640643 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1256888 | 3.42017 | 27585.502 | 90.29 | | ^1A1 | 2 | 0.2374388 | 6.46104 | 52111.787 | 92.66 | | ^1A1 | 3 | 0.2726053 | 7.41797 | 59829.948 | 90.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1115875 | 3.03645 | 24490.632 | 98.69 | | ^3A1 | 2 | 0.2093787 | 5.69748 | 45953.310 | 98.50 | | ^3A1 | 3 | 0.2722426 | 7.40810 | 59750.343 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1628984 | 4.43269 | 35752.076 | 89.79 | | ^1B1 | 2 | 0.2685474 | 7.30755 | 58939.344 | 90.41 | | ^1B1 | 3 | 0.4336971 | 11.80150 | 95185.518 | 90.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1501762 | 4.08650 | 32959.870 | 98.06 | | ^3B1 | 2 | 0.2617427 | 7.12238 | 57445.872 | 97.76 | | ^3B1 | 3 | 0.3924603 | 10.67939 | 86135.074 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1628984 | 4.43269 | 35752.076 | 89.79 | | ^1B2 | 2 | 0.2685474 | 7.30755 | 58939.344 | 90.41 | | ^1B2 | 3 | 0.4336971 | 11.80150 | 95185.518 | 90.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1501762 | 4.08650 | 32959.870 | 98.06 | | ^3B2 | 2 | 0.2617427 | 7.12238 | 57445.872 | 97.76 | | ^3B2 | 3 | 0.3924603 | 10.67939 | 86135.074 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4197607 | 11.42227 | 92126.824 | 88.99 | | ^1A2 | 2 | 0.5789233 | 15.75330 | 127058.972 | 0.59 | | ^1A2 | 3 | 0.6725441 | 18.30086 | 147606.372 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4203328 | 11.43784 | 92252.396 | 97.64 | | ^3A2 | 2 | 0.5652444 | 15.38108 | 124056.804 | 0.00 | | ^3A2 | 3 | 0.6774667 | 18.43481 | 148686.748 | 0.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8903752680 2 ^1A1 -7.7786252887 3 ^1A1 -7.7434587601 1 ^3A1 -7.9044765333 2 ^3A1 -7.8066853765 3 ^3A1 -7.7438214673 1 ^1B1 -7.8531656186 2 ^1B1 -7.7475166529 3 ^1B1 -7.5823669280 1 ^3B1 -7.8658878472 2 ^3B1 -7.7543214110 3 ^3B1 -7.6236037880 1 ^1B2 -7.8531656186 2 ^1B2 -7.7475166529 3 ^1B2 -7.5823669280 1 ^3B2 -7.8658878472 2 ^3B2 -7.7543214110 3 ^3B2 -7.6236037880 1 ^1A2 -7.5963033665 2 ^1A2 -7.4371407853 3 ^1A2 -7.3435199438 1 ^3A2 -7.5957312144 2 ^3A2 -7.4508196700 3 ^3A2 -7.3385973879 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 172.644 26.627 Date and time (Linux) : Wed Oct 9 17:21:05 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 53 seconds Total wall time used in DALTON: 26.68 seconds Date and time (Linux) : Wed Oct 9 17:21:05 2019 Host name : nazare086.cluster