************************************************************************ *************** 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 17:20:51 2019 Host name : nazare064.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 3.400 ******************************************************************* *********** 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 -0.42705354 Isotope 1 1 : 0.00000000 0.00000000 2.97294646 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 -0.4270535393 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.852682 0.000000 1.000000 0.000000 IC 2.852682 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 177159.24 MHz ( 5.909396 cm-1) @ Nuclear repulsion energy : 0.882352941176 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 1.69178584 4.30009042 14.34355770 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: 0.02 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 -2.480520 -0.575847 -0.172381 -0.075252 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 17:20:51 2019 Host name : nazare064.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 -7.92649240252 6.17D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.968644 @ MULPOP Li 0.65; H -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97599486836 1.59D-01 -4.95D-02 2 0 0 0 Virial theorem: -V/T = 2.001107 @ MULPOP Li 0.38; H -0.38; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98026070347 2.82D-02 -4.27D-03 2 0 0 0 Virial theorem: -V/T = 2.008039 @ MULPOP Li 0.24; H -0.24; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98053005144 4.84D-03 -2.69D-04 2 0 0 0 Virial theorem: -V/T = 2.008744 @ MULPOP Li 0.20; H -0.20; ----------------------------------------------------------------------------- @ 5 -7.98054350579 1.43D-03 -1.35D-05 2 0 0 0 Virial theorem: -V/T = 2.008666 @ MULPOP Li 0.19; H -0.19; ----------------------------------------------------------------------------- @ 6 -7.98054505696 2.17D-04 -1.55D-06 2 0 0 0 Virial theorem: -V/T = 2.008643 @ MULPOP Li 0.19; H -0.19; ----------------------------------------------------------------------------- @ 7 -7.98054508257 1.44D-05 -2.56D-08 2 0 0 0 Virial theorem: -V/T = 2.008636 @ MULPOP Li 0.19; H -0.19; ----------------------------------------------------------------------------- @ 8 -7.98054508264 1.71D-06 -7.07D-11 2 0 0 0 Virial theorem: -V/T = 2.008636 @ MULPOP Li 0.19; H -0.19; ----------------------------------------------------------------------------- @ 9 -7.98054508264 3.08D-07 -1.31D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.980545082642 3.08D-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 -2.46647388 -0.28895772 -0.00233736 0.10178405 0.14797405 0.26291072 0.36149608 0.52078834 0.72923345 0.90713530 1.97662248 2 B1 0.04081024 0.17374930 0.36135510 1.75601430 3 B2 0.04081024 0.17374930 0.36135510 1.75601430 4 A2 0.36149608 E(LUMO) : -0.00233736 au (symmetry 1) - E(HOMO) : -0.28895772 au (symmetry 1) ------------------------------------------ gap : 0.28662036 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.980545082642 @ Nuclear repulsion: 0.882352941176 @ Electronic energy: -8.862898023818 @ Final gradient norm: 0.000000308034 Date and time (Linux) : Wed Oct 9 17:20:51 2019 Host name : nazare064.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 1.0003 -0.0235 0.1273 -0.0100 -0.4483 -0.2748 0.0000 2 Li :s 0.0017 0.2697 0.0477 0.0835 -1.4207 -0.8659 0.0000 3 Li :s -0.0043 0.1325 -0.7891 0.5871 1.7188 0.4369 -0.0000 4 Li :pz -0.0108 0.2344 0.2193 -0.3774 0.6636 -0.9355 0.0000 5 Li :pz 0.0023 0.0274 0.4839 1.1501 -0.2057 0.2917 0.0000 6 Li :dxx -0.0004 -0.0168 0.0027 -0.0012 -0.0501 -0.1825 -0.5000 7 Li :dyy -0.0004 -0.0168 0.0027 -0.0012 -0.0501 -0.1825 0.5000 8 Li :dzz -0.0036 0.0237 -0.0208 0.0425 -0.0823 0.2455 0.0000 9 H :s 0.0038 0.6458 0.1220 -0.1686 0.0163 0.1736 -0.0000 10 H :s 0.0068 -0.0180 0.0163 -0.5321 -0.2871 0.5292 -0.0000 11 H :pz -0.0016 -0.0102 0.0007 0.0066 0.0010 0.0179 -0.0000 Orbital 8 9 10 11 1 Li :s 0.4973 -0.7759 -0.1198 0.4499 2 Li :s 1.2843 -3.5484 -0.1390 1.3640 3 Li :s 0.2377 -0.3870 -0.3053 0.0317 4 Li :pz 1.7208 0.2670 0.0475 1.0300 5 Li :pz 0.1068 0.0161 -0.2733 -0.0638 6 Li :dxx -0.4021 1.0246 -0.0544 -0.2983 7 Li :dyy -0.4021 1.0246 -0.0544 -0.2983 8 Li :dzz 0.8634 1.1885 0.1926 0.2054 9 H :s 0.1158 -0.0579 -2.4266 0.1498 10 H :s -2.8295 -0.3701 2.6170 -1.4924 11 H :pz 0.0166 0.0428 0.0331 1.1450 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0981 -1.2675 0.1624 -0.1508 2 Li :px 0.9337 0.8781 -0.0588 0.0305 3 Li :dxz -0.0550 0.1258 0.9895 -0.2655 4 H :px 0.0064 -0.0098 0.0056 1.0408 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0981 -1.2675 0.1624 -0.1508 2 Li :py 0.9337 0.8781 -0.0588 0.0305 3 Li :dyz -0.0550 0.1258 0.9895 -0.2655 4 H :py 0.0064 -0.0098 0.0056 1.0408 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 17:20:51 2019 Host name : nazare064.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 : -8.0042349585052524 Iter. 1: Coupled cluster CC2 energy : -8.0042321413823387 Iter. 2: Coupled cluster CC2 energy : -8.0044146323305227 Iter. 3: Coupled cluster CC2 energy : -8.0044386243236012 Iter. 4: Coupled cluster CC2 energy : -8.0044336457416758 Iter. 5: Coupled cluster CC2 energy : -8.0044341396667775 Iter. 6: Coupled cluster CC2 energy : -8.0044342123221792 Iter. 7: Coupled cluster CC2 energy : -8.0044342075097692 CC2 energy converged to within 0.10D-07 is -8.004434207510 Final 2-norm of the CC vector function: 1.91220648D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9805450826 Total MP2 energy: -8.0042349585 Total CC2 energy: -8.0044342075 +--------------------------------------------+ ! 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 0.1269238768 3.4537743758 2 0.2421686299 6.5897436317 3 0.2729192252 7.4265098964 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.877510330755679 @@ 1 2 -7.762265577612199 @@ 1 3 -7.731514982265911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4984 % Double Excitation Contribution : 4.5016 % ||T1||/||T2|| : 4.6059 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 | | 0.944746 | | 1 1 | 3 2 | 12 | | 0.208444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.111776 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.135230 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078418 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.062881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2039 % Double Excitation Contribution : 2.7961 % ||T1||/||T2|| : 5.8961 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 | | 0.963768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.055975 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.119157 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.047924 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.047807 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.052661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1883 % Double Excitation Contribution : 4.8117 % ||T1||/||T2|| : 4.4478 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 | | -0.227835 | | 1 1 | 3 2 | 12 | | 0.934854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.124916 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.127892 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082516 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.067547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.043871 -------------------------- 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 0.1046731999 2.8483026576 2 0.2048301355 5.5737115156 3 0.2725714481 7.4170463979 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.899761007659237 @@ 1 2 -7.799604071981147 @@ 1 3 -7.731862759447594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4821 % Double Excitation Contribution (+/-): 0.0010 % / 0.5169 % ||T1||/||T2|| : 13.8596 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 | | 0.896682 | | 1 1 | 2 2 | 11 | | -0.348157 | | 1 1 | 4 2 | 13 | | 0.208857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.043387 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037499 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.032343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3436 % Double Excitation Contribution (+/-): 0.0006 % / 0.6559 % ||T1||/||T2|| : 12.3021 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 | | 0.333916 | | 1 1 | 2 2 | 11 | | 0.864181 | | 1 1 | 3 2 | 12 | | 0.293312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062351 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.023246 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.017876 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.032061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9632 % Double Excitation Contribution (+/-): 0.0008 % / 1.0360 % ||T1||/||T2|| : 9.7699 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 | | -0.258506 | | 1 1 | 3 2 | 12 | | 0.908515 | | 1 1 | 4 2 | 13 | | 0.264225 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040481 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.041113 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.058488 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.041590 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.032754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020365 ******************************************************************************* -------------------------- 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 0.1641570946 4.4669417713 2 0.2692857847 7.3276389496 3 0.4364339214 11.8759711180 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.840277112933072 @@ 2 2 -7.735148422815560 @@ 2 3 -7.568000286090261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8050 % Double Excitation Contribution : 5.1950 % ||T1||/||T2|| : 4.2719 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 | | 0.915930 | | 2 1 | 2 2 | 6 | | -0.325139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.112814 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.132122 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.089195 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067100 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.051536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3360 % Double Excitation Contribution : 4.6640 % ||T1||/||T2|| : 4.5211 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 | | 0.330741 | | 2 1 | 2 2 | 6 | | 0.916642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.063430 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.101138 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.109986 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.101971 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.066403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0981 % Double Excitation Contribution : 3.9019 % ||T1||/||T2|| : 4.9627 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 | | 0.977389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.063164 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.050612 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.073647 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.090935 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.092272 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039506 ******************************************************************************* -------------------------- 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 0.1504635379 4.0943211392 2 0.2629985230 7.1565538561 3 0.3938482223 10.7171552980 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.853970669618130 @@ 2 2 -7.741435684506869 @@ 2 3 -7.610585985187845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3129 % Double Excitation Contribution (+/-): 0.0010 % / 0.6861 % ||T1||/||T2|| : 12.0223 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 | | 0.894138 | | 2 1 | 2 2 | 6 | | -0.403058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036767 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.050670 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032113 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0712 % Double Excitation Contribution (+/-): 0.0010 % / 0.9278 % ||T1||/||T2|| : 10.3278 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 | | 0.422987 | | 2 1 | 2 2 | 6 | | 0.885130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027282 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037121 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.019504 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.039790 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.049660 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.034228 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2879 % Double Excitation Contribution (+/-): 0.0006 % / 0.7114 % ||T1||/||T2|| : 11.8084 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 | | -0.217791 | | 2 1 | 3 2 | 7 | | -0.967859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021987 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018913 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.039895 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.043541 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031941 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016877 ******************************************************************************* -------------------------- 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 0.1641570946 4.4669417713 2 0.2692857847 7.3276389496 3 0.4364339214 11.8759711180 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.840277112933072 @@ 3 2 -7.735148422815562 @@ 3 3 -7.568000286090262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8050 % Double Excitation Contribution : 5.1950 % ||T1||/||T2|| : 4.2719 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 | | 0.915930 | | 3 1 | 2 2 | 6 | | -0.325139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.112814 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.132122 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.089195 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067100 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.051536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3360 % Double Excitation Contribution : 4.6640 % ||T1||/||T2|| : 4.5211 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 | | 0.330741 | | 3 1 | 2 2 | 6 | | 0.916642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.063430 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.101138 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.109986 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.101971 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.066403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0981 % Double Excitation Contribution : 3.9019 % ||T1||/||T2|| : 4.9627 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 | | 0.977389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.063164 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.050612 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.073647 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.090935 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.092272 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039506 ******************************************************************************* -------------------------- 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 0.1504635379 4.0943211392 2 0.2629985230 7.1565538561 3 0.3938482223 10.7171552980 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.853970669618130 @@ 3 2 -7.741435684506869 @@ 3 3 -7.610585985187846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3129 % Double Excitation Contribution (+/-): 0.0010 % / 0.6861 % ||T1||/||T2|| : 12.0223 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 | | 0.894138 | | 3 1 | 2 2 | 6 | | -0.403058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036767 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.050670 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032113 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0712 % Double Excitation Contribution (+/-): 0.0010 % / 0.9278 % ||T1||/||T2|| : 10.3278 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 | | 0.422987 | | 3 1 | 2 2 | 6 | | 0.885130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027282 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037121 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.019504 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.039790 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.049660 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.034228 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2879 % Double Excitation Contribution (+/-): 0.0006 % / 0.7114 % ||T1||/||T2|| : 11.8084 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 | | -0.217791 | | 3 1 | 3 2 | 7 | | -0.967859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021987 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018913 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.039895 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.043541 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031941 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016877 ******************************************************************************* -------------------------- 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 0.4238012976 11.5322199372 2 0.6604018748 17.9704491469 3 0.7924749771 21.5643410775 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580632909925747 @@ 4 2 -7.344032332756568 @@ 4 3 -7.211959230451665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5324 % Double Excitation Contribution : 5.4676 % ||T1||/||T2|| : 4.1581 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 | | 0.972277 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.062376 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.050333 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.104737 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.115009 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.108866 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.067915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.194456 Printed all double excitations greater than 0.046766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3266 % Double Excitation Contribution : 99.6734 % ||T1||/||T2|| : 0.0572 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 | | 0.057151 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.011430 Printed all double excitations greater than 0.199673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5643 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 | -0.707104 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707109 | +=============================================================================+ 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 0.4241991621 11.5430463813 2 0.6595359123 17.9468851109 3 0.7924759070 21.5643663824 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.580235045414323 @@ 4 2 -7.344898295172495 @@ 4 3 -7.211958300513806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2379 % Double Excitation Contribution (+/-): 0.0005 % / 0.7615 % ||T1||/||T2|| : 11.4116 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 | | 0.996182 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.042602 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.051811 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.042024 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.034224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9469 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 : 21.5644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0009 % Double Excitation Contribution (+/-): 0.0000 % / 99.9991 % ||T1||/||T2|| : 0.0030 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 | | 0.003035 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999995 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000607 Printed all double excitations greater than 0.199999 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 : -8.0044342075097692 Iter. 1: Coupled cluster CCSD energy : -8.0100850456048818 Iter. 2: Coupled cluster CCSD energy : -8.0125400537833471 Iter. 3: Coupled cluster CCSD energy : -8.0127612438465423 Iter. 4: Coupled cluster CCSD energy : -8.0128832463436002 Iter. 5: Coupled cluster CCSD energy : -8.0128710992515728 Iter. 6: Coupled cluster CCSD energy : -8.0128732794241611 Iter. 7: Coupled cluster CCSD energy : -8.0128771993227836 Iter. 8: Coupled cluster CCSD energy : -8.0128779510231745 Iter. 9: Coupled cluster CCSD energy : -8.0128778534241007 Iter. 10: Coupled cluster CCSD energy : -8.0128778197949551 Iter. 11: Coupled cluster CCSD energy : -8.0128778227838513 CCSD energy converged to within 0.10D-07 is -8.012877822784 Final 2-norm of the CC vector function: 5.92328291D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9805450826 Total RSTAR energy: -8.0044342075 Total CCSD energy: -8.0128778228 +--------------------------------------------+ ! 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 0.1169826585 3.1832600670 2 0.2324493774 6.3252693172 3 0.2652994395 7.2191649803 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895895164260280 @@ 1 2 -7.780428445407085 @@ 1 3 -7.747578383234521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4439 % Double Excitation Contribution : 10.5561 % ||T1||/||T2|| : 2.9109 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 | | 0.910454 | | 1 1 | 3 2 | 12 | | 0.207517 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138297 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.199925 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151362 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.189150 Printed all double excitations greater than 0.064980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1858 % Double Excitation Contribution : 7.8142 % ||T1||/||T2|| : 3.4347 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 | | 0.931559 | | 1 1 | 3 2 | 12 | | 0.195636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103557 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.179825 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061727 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108316 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.192027 Printed all double excitations greater than 0.055908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1493 % Double Excitation Contribution : 9.8507 % ||T1||/||T2|| : 3.0251 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 | | -0.236765 | | 1 1 | 3 2 | 12 | | 0.902713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.145581 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.175810 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.146529 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.189894 Printed all double excitations greater than 0.062772 -------------------------- 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 0.1017674882 2.7692342212 2 0.2021834682 5.5016920331 3 0.2646993090 7.2028345967 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911110334594648 @@ 1 2 -7.810694354618644 @@ 1 3 -7.748178513805186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6467 % Double Excitation Contribution (+/-): 0.0015 % / 1.3517 % ||T1||/||T2|| : 8.5379 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 | | 0.906298 | | 1 1 | 2 2 | 11 | | -0.317809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064217 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061713 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3863 % Double Excitation Contribution (+/-): 0.0006 % / 1.6131 % ||T1||/||T2|| : 7.8083 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 | | 0.268075 | | 1 1 | 2 2 | 11 | | 0.882158 | | 1 1 | 3 2 | 12 | | 0.291039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089354 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034842 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026697 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039519 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3949 % Double Excitation Contribution (+/-): 0.0013 % / 2.6038 % ||T1||/||T2|| : 6.1144 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 | | -0.256493 | | 1 1 | 2 2 | 11 | | -0.200813 | | 1 1 | 3 2 | 12 | | 0.923795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044611 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064790 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.091147 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.074849 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032281 ******************************************************************************* -------------------------- 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 0.1540897075 4.1929942346 2 0.2595653890 7.0631335290 3 0.4244247011 11.5491836086 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.858788115248047 @@ 2 2 -7.753312433734464 @@ 2 3 -7.588453121728934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9287 % Double Excitation Contribution : 11.0713 % ||T1||/||T2|| : 2.8341 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 | | 0.878079 | | 2 1 | 2 2 | 6 | | -0.337501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139593 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180016 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145293 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128911 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069057 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188604 Printed all double excitations greater than 0.066547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5509 % Double Excitation Contribution : 10.4491 % ||T1||/||T2|| : 2.9275 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 | | 0.353275 | | 2 1 | 2 2 | 6 | | 0.875378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077207 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139646 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165439 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.162973 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.189263 Printed all double excitations greater than 0.064650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4468 % Double Excitation Contribution : 10.5532 % ||T1||/||T2|| : 2.9113 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 | | 0.940150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133356 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172876 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178556 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189153 Printed all double excitations greater than 0.064971 ******************************************************************************* -------------------------- 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 0.1432835791 3.8989445225 2 0.2547707854 6.9326657277 3 0.3866600913 10.5215563040 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.869594243661272 @@ 2 2 -7.758107037357580 @@ 2 3 -7.626217731449566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8144 % Double Excitation Contribution (+/-): 0.0014 % / 2.1842 % ||T1||/||T2|| : 6.6898 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 | | 0.886802 | | 2 1 | 2 2 | 6 | | -0.405318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061345 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081203 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063727 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060309 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031414 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5108 % Double Excitation Contribution (+/-): 0.0014 % / 2.4878 % ||T1||/||T2|| : 6.2588 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 | | 0.424321 | | 2 1 | 2 2 | 6 | | 0.878332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032037 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045455 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033074 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064258 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082386 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068208 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8050 % Double Excitation Contribution (+/-): 0.0008 % / 2.1943 % ||T1||/||T2|| : 6.6751 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 | | -0.967519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030937 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070004 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078711 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062576 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029631 ******************************************************************************* -------------------------- 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 0.1540897075 4.1929942346 2 0.2595653890 7.0631335290 3 0.4244247011 11.5491836086 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.858788115248047 @@ 3 2 -7.753312433734465 @@ 3 3 -7.588453121728934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9287 % Double Excitation Contribution : 11.0713 % ||T1||/||T2|| : 2.8341 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 | | 0.878079 | | 3 1 | 2 2 | 6 | | -0.337501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139593 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180016 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145293 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128911 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069057 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188604 Printed all double excitations greater than 0.066547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5509 % Double Excitation Contribution : 10.4491 % ||T1||/||T2|| : 2.9275 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 | | 0.353275 | | 3 1 | 2 2 | 6 | | 0.875378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077207 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139646 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165439 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.162973 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.189263 Printed all double excitations greater than 0.064650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4468 % Double Excitation Contribution : 10.5532 % ||T1||/||T2|| : 2.9113 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 | | 0.940150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133356 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172876 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178556 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189153 Printed all double excitations greater than 0.064971 ******************************************************************************* -------------------------- 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 0.1432835791 3.8989445225 2 0.2547707854 6.9326657277 3 0.3866600913 10.5215563040 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.869594243661272 @@ 3 2 -7.758107037357580 @@ 3 3 -7.626217731449566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8144 % Double Excitation Contribution (+/-): 0.0014 % / 2.1842 % ||T1||/||T2|| : 6.6898 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 | | 0.886802 | | 3 1 | 2 2 | 6 | | -0.405318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061345 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081203 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063727 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060309 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031414 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5108 % Double Excitation Contribution (+/-): 0.0014 % / 2.4878 % ||T1||/||T2|| : 6.2588 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 | | 0.424321 | | 3 1 | 2 2 | 6 | | 0.878332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032037 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045455 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033074 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064258 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082386 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068208 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8050 % Double Excitation Contribution (+/-): 0.0008 % / 2.1943 % ||T1||/||T2|| : 6.6751 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 | | -0.967519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030937 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070004 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078711 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062576 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029631 ******************************************************************************* -------------------------- 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 0.4120808845 11.2132912733 2 0.5671856219 15.4339058747 3 0.6594328015 17.9440793227 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.600796938298030 @@ 4 2 -7.445692200929281 @@ 4 3 -7.353445021267739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4723 % Double Excitation Contribution : 11.5277 % ||T1||/||T2|| : 2.7703 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 | | 0.940596 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140363 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.176934 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158804 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.188119 Printed all double excitations greater than 0.067905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3379 % Double Excitation Contribution : 99.6621 % ||T1||/||T2|| : 0.0582 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 | | -0.058131 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657446 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399250 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266827 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399250 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.011626 Printed all double excitations greater than 0.199662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9441 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 | -0.633330 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.295160 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633330 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.295160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 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 0.4124686374 11.2238425672 2 0.5553698387 15.1123820601 3 0.6643115579 18.0768370379 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.600409185369603 @@ 4 2 -7.457507984061630 @@ 4 3 -7.348566264855078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3587 % Double Excitation Contribution (+/-): 0.0007 % / 2.6406 % ||T1||/||T2|| : 6.0713 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 | | 0.986705 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074534 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093317 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082813 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.032504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0024 % / 99.9976 % ||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 | 0.664042 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.404889 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283674 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.404888 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 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 : 18.0768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1120 % Double Excitation Contribution (+/-): 0.0011 % / 99.8869 % ||T1||/||T2|| : 0.0335 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 | | -0.033464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631406 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.292691 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631421 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.292668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.006693 Printed all double excitations greater than 0.199888 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 : -8.0128778227838513 Iter. 1: Coupled cluster CC3 energy : -8.0128884590018945 Iter. 2: Coupled cluster CC3 energy : -8.0128905723668176 Iter. 3: Coupled cluster CC3 energy : -8.0128916695673702 Iter. 4: Coupled cluster CC3 energy : -8.0128922503307809 Iter. 5: Coupled cluster CC3 energy : -8.0128923403900334 Iter. 6: Coupled cluster CC3 energy : -8.0128923037872841 Iter. 7: Coupled cluster CC3 energy : -8.0128922994641947 CC3 energy converged to within 0.10D-07 is -8.012892299464 Final 2-norm of the CC vector function: 4.71684255D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9805450826 Total RSTAR energy: -8.0128778228 Total CC3 energy: -8.0128922995 +--------------------------------------------+ ! 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= 0.265299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1168899017 3.1807360257 2 0.2324308548 6.3247652934 3 0.2652487092 7.2177845382 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.896002397755799 @@ 1 2 -7.780461444620551 @@ 1 3 -7.747643590227498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4039 % Double Excitation Contribution : 10.5961 % ||T1||/||T2|| : 2.9047 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 | | 0.910176 | | 1 1 | 3 2 | 12 | | 0.207630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189107 Printed all double excitations greater than 0.065103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1708 % Double Excitation Contribution : 7.8292 % ||T1||/||T2|| : 3.4311 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 | | 0.931504 | | 1 1 | 3 2 | 12 | | 0.195365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103744 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.180046 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061648 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108440 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.192011 Printed all double excitations greater than 0.055961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1197 % Double Excitation Contribution : 9.8803 % ||T1||/||T2|| : 3.0201 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 | | -0.236993 | | 1 1 | 3 2 | 12 | | 0.902620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.145911 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.176133 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.146747 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.189863 Printed all double excitations greater than 0.062866 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= 0.265249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116890 3.180736 2 0.232431 6.324765 3 0.265249 7.217785 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 -7.747643589455227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4039 % Double Excitation Contribution : 10.5961 % ||T1||/||T2|| : 2.9047 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 | | 0.910176 | | 1 1 | 3 2 | 12 | | 0.207630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189107 Printed all double excitations greater than 0.065103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1708 % Double Excitation Contribution : 7.8292 % ||T1||/||T2|| : 3.4311 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 | | 0.931504 | | 1 1 | 3 2 | 12 | | 0.195365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103744 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.180046 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061648 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108440 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.192011 Printed all double excitations greater than 0.055961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1197 % Double Excitation Contribution : 9.8803 % ||T1||/||T2|| : 3.0201 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 | | -0.236993 | | 1 1 | 3 2 | 12 | | 0.902620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.145911 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.176133 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.146747 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.189863 Printed all double excitations greater than 0.062866 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= 0.232431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116891 3.180755 2 0.232431 6.324767 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 -7.780461378596151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4039 % Double Excitation Contribution : 10.5961 % ||T1||/||T2|| : 2.9047 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 | | 0.910176 | | 1 1 | 3 2 | 12 | | 0.207630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189107 Printed all double excitations greater than 0.065103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1708 % Double Excitation Contribution : 7.8292 % ||T1||/||T2|| : 3.4311 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 | | 0.931504 | | 1 1 | 3 2 | 12 | | 0.195365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103744 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.180046 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061648 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108440 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.192011 Printed all double excitations greater than 0.055961 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116893 3.180817 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 -7.895999409378425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4039 % Double Excitation Contribution : 10.5961 % ||T1||/||T2|| : 2.9047 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 | | 0.910176 | | 1 1 | 3 2 | 12 | | 0.207630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.189107 Printed all double excitations greater than 0.065103 -------------------------- 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= 0.264699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1017604629 2.7690430540 2 0.2021804121 5.5016088721 3 0.2646552687 7.2016361993 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.911131836540252 @@ 1 2 -7.810711887411577 @@ 1 3 -7.748237030782546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6424 % Double Excitation Contribution (+/-): 0.0016 % / 1.3561 % ||T1||/||T2|| : 8.5240 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 | | 0.906330 | | 1 1 | 2 2 | 11 | | -0.317679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3826 % Double Excitation Contribution (+/-): 0.0006 % / 1.6168 % ||T1||/||T2|| : 7.7992 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 | | 0.267885 | | 1 1 | 2 2 | 11 | | 0.882123 | | 1 1 | 3 2 | 12 | | 0.291121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089495 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034903 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026694 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039512 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3842 % Double Excitation Contribution (+/-): 0.0014 % / 2.6144 % ||T1||/||T2|| : 6.1016 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 | | -0.256422 | | 1 1 | 2 2 | 11 | | -0.201832 | | 1 1 | 3 2 | 12 | | 0.923903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044717 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.065007 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.091335 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.075019 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032347 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= 0.264655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101760 2.769043 2 0.202180 5.501609 3 0.264655 7.201636 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 -7.748237030859304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6424 % Double Excitation Contribution (+/-): 0.0016 % / 1.3561 % ||T1||/||T2|| : 8.5240 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 | | 0.906330 | | 1 1 | 2 2 | 11 | | -0.317679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3826 % Double Excitation Contribution (+/-): 0.0006 % / 1.6168 % ||T1||/||T2|| : 7.7992 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 | | 0.267885 | | 1 1 | 2 2 | 11 | | 0.882123 | | 1 1 | 3 2 | 12 | | 0.291121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089495 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034903 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026694 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039512 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3842 % Double Excitation Contribution (+/-): 0.0014 % / 2.6144 % ||T1||/||T2|| : 6.1016 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 | | -0.256422 | | 1 1 | 2 2 | 11 | | -0.201832 | | 1 1 | 3 2 | 12 | | 0.923903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044717 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.065007 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.091335 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.075019 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032347 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= 0.202180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101760 2.769037 2 0.202180 5.501604 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 -7.810712048891858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6424 % Double Excitation Contribution (+/-): 0.0016 % / 1.3561 % ||T1||/||T2|| : 8.5240 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 | | 0.906330 | | 1 1 | 2 2 | 11 | | -0.317679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3826 % Double Excitation Contribution (+/-): 0.0006 % / 1.6168 % ||T1||/||T2|| : 7.7992 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 | | 0.267884 | | 1 1 | 2 2 | 11 | | 0.882123 | | 1 1 | 3 2 | 12 | | 0.291120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089495 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034903 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026694 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039512 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025435 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101760 2.769027 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.911132424591734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6424 % Double Excitation Contribution (+/-): 0.0016 % / 1.3561 % ||T1||/||T2|| : 8.5240 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 | | 0.906330 | | 1 1 | 2 2 | 11 | | -0.317679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023303 ******************************************************************************* -------------------------- 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= 0.424425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1540305460 4.1913843672 2 0.2594925947 7.0611526951 3 0.4243913780 11.5482768423 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.858861753467318 @@ 2 2 -7.753399704725168 @@ 2 3 -7.588500921459062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8976 % Double Excitation Contribution : 11.1024 % ||T1||/||T2|| : 2.8297 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 | | 0.877784 | | 2 1 | 2 2 | 6 | | -0.337806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5252 % Double Excitation Contribution : 10.4748 % ||T1||/||T2|| : 2.9235 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 | | 0.353642 | | 2 1 | 2 2 | 6 | | 0.875086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.189235 Printed all double excitations greater than 0.064730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4236 % Double Excitation Contribution : 10.5764 % ||T1||/||T2|| : 2.9078 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 | | 0.940042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189128 Printed all double excitations greater than 0.065043 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= 0.424391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154031 4.191384 2 0.259493 7.061153 3 0.424391 11.548277 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 -7.588500921099270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8976 % Double Excitation Contribution : 11.1024 % ||T1||/||T2|| : 2.8297 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 | | 0.877784 | | 2 1 | 2 2 | 6 | | -0.337806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5252 % Double Excitation Contribution : 10.4748 % ||T1||/||T2|| : 2.9235 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 | | 0.353642 | | 2 1 | 2 2 | 6 | | 0.875086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.189235 Printed all double excitations greater than 0.064730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4236 % Double Excitation Contribution : 10.5764 % ||T1||/||T2|| : 2.9078 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 | | 0.940042 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189128 Printed all double excitations greater than 0.065043 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= 0.259493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154033 4.191461 2 0.259496 7.061235 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 -7.753396674928238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8977 % Double Excitation Contribution : 11.1023 % ||T1||/||T2|| : 2.8297 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 | | 0.877789 | | 2 1 | 2 2 | 6 | | -0.337792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5251 % Double Excitation Contribution : 10.4749 % ||T1||/||T2|| : 2.9235 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 | | 0.353629 | | 2 1 | 2 2 | 6 | | 0.875091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077364 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139927 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165659 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163110 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.189235 Printed all double excitations greater than 0.064730 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154035 4.191507 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 -7.858857264584826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8977 % Double Excitation Contribution : 11.1023 % ||T1||/||T2|| : 2.8297 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 | | 0.877789 | | 2 1 | 2 2 | 6 | | -0.337792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066640 ******************************************************************************* -------------------------- 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= 0.386660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1432515742 3.8980736231 2 0.2547231562 6.9313696695 3 0.3866264260 10.5206402249 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.869640725305957 @@ 2 2 -7.758169143303074 @@ 2 3 -7.626265873417904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8089 % Double Excitation Contribution (+/-): 0.0015 % / 2.1896 % ||T1||/||T2|| : 6.6813 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 | | 0.886660 | | 2 1 | 2 2 | 6 | | -0.405568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5038 % Double Excitation Contribution (+/-): 0.0015 % / 2.4947 % ||T1||/||T2|| : 6.2499 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 | | 0.424538 | | 2 1 | 2 2 | 6 | | 0.878209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7975 % Double Excitation Contribution (+/-): 0.0008 % / 2.2017 % ||T1||/||T2|| : 6.6635 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 | | -0.967525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029682 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= 0.386626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143252 3.898074 2 0.254723 6.931370 3 0.386626 10.520640 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 -7.626265873459700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8089 % Double Excitation Contribution (+/-): 0.0015 % / 2.1896 % ||T1||/||T2|| : 6.6813 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 | | 0.886660 | | 2 1 | 2 2 | 6 | | -0.405568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5038 % Double Excitation Contribution (+/-): 0.0015 % / 2.4947 % ||T1||/||T2|| : 6.2499 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 | | 0.424538 | | 2 1 | 2 2 | 6 | | 0.878209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7975 % Double Excitation Contribution (+/-): 0.0008 % / 2.2017 % ||T1||/||T2|| : 6.6635 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 | | -0.967525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029682 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= 0.254723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143252 3.898074 2 0.254723 6.931375 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 -7.758168931458773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8089 % Double Excitation Contribution (+/-): 0.0015 % / 2.1896 % ||T1||/||T2|| : 6.6813 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 | | 0.886663 | | 2 1 | 2 2 | 6 | | -0.405562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5038 % Double Excitation Contribution (+/-): 0.0015 % / 2.4947 % ||T1||/||T2|| : 6.2499 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 | | 0.424532 | | 2 1 | 2 2 | 6 | | 0.878211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032143 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045557 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033094 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143249 3.898000 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 -7.869643415606095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8083 % Double Excitation Contribution (+/-): 0.0015 % / 2.1902 % ||T1||/||T2|| : 6.6804 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 | | 0.886660 | | 2 1 | 2 2 | 6 | | -0.405561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061479 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081304 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063803 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060319 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029609 ******************************************************************************* -------------------------- 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= 0.424425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1540305460 4.1913843672 2 0.2594925947 7.0611526951 3 0.4243913780 11.5482768423 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.858861753467318 @@ 3 2 -7.753399704725168 @@ 3 3 -7.588500921459063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8976 % Double Excitation Contribution : 11.1024 % ||T1||/||T2|| : 2.8297 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 | | 0.877784 | | 3 1 | 2 2 | 6 | | -0.337806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5252 % Double Excitation Contribution : 10.4748 % ||T1||/||T2|| : 2.9235 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 | | 0.353642 | | 3 1 | 2 2 | 6 | | 0.875086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.189235 Printed all double excitations greater than 0.064730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4236 % Double Excitation Contribution : 10.5764 % ||T1||/||T2|| : 2.9078 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 | | 0.940042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189128 Printed all double excitations greater than 0.065043 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= 0.424391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154031 4.191384 2 0.259493 7.061153 3 0.424391 11.548277 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 -7.588500921099270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8976 % Double Excitation Contribution : 11.1024 % ||T1||/||T2|| : 2.8297 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 | | 0.877784 | | 3 1 | 2 2 | 6 | | -0.337806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5252 % Double Excitation Contribution : 10.4748 % ||T1||/||T2|| : 2.9235 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 | | 0.353642 | | 3 1 | 2 2 | 6 | | 0.875086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.189235 Printed all double excitations greater than 0.064730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4236 % Double Excitation Contribution : 10.5764 % ||T1||/||T2|| : 2.9078 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 | | 0.940042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.189128 Printed all double excitations greater than 0.065043 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= 0.259493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154033 4.191461 2 0.259496 7.061235 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 -7.753396674928239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8977 % Double Excitation Contribution : 11.1023 % ||T1||/||T2|| : 2.8297 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 | | 0.877789 | | 3 1 | 2 2 | 6 | | -0.337792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5251 % Double Excitation Contribution : 10.4749 % ||T1||/||T2|| : 2.9235 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 | | 0.353629 | | 3 1 | 2 2 | 6 | | 0.875091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077364 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139927 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165659 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163110 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.189235 Printed all double excitations greater than 0.064730 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154035 4.191507 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 -7.858857264584826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8977 % Double Excitation Contribution : 11.1023 % ||T1||/||T2|| : 2.8297 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 | | 0.877789 | | 3 1 | 2 2 | 6 | | -0.337792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.188571 Printed all double excitations greater than 0.066640 ******************************************************************************* -------------------------- 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= 0.386660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1432515742 3.8980736231 2 0.2547231562 6.9313696695 3 0.3866264260 10.5206402249 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.869640725305957 @@ 3 2 -7.758169143303075 @@ 3 3 -7.626265873417905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8089 % Double Excitation Contribution (+/-): 0.0015 % / 2.1896 % ||T1||/||T2|| : 6.6813 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 | | 0.886660 | | 3 1 | 2 2 | 6 | | -0.405568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5038 % Double Excitation Contribution (+/-): 0.0015 % / 2.4947 % ||T1||/||T2|| : 6.2499 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 | | 0.424538 | | 3 1 | 2 2 | 6 | | 0.878209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7975 % Double Excitation Contribution (+/-): 0.0008 % / 2.2017 % ||T1||/||T2|| : 6.6635 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 | | -0.967525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029682 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= 0.386626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143252 3.898074 2 0.254723 6.931370 3 0.386626 10.520640 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 -7.626265873459700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8089 % Double Excitation Contribution (+/-): 0.0015 % / 2.1896 % ||T1||/||T2|| : 6.6813 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 | | 0.886660 | | 3 1 | 2 2 | 6 | | -0.405568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5038 % Double Excitation Contribution (+/-): 0.0015 % / 2.4947 % ||T1||/||T2|| : 6.2499 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 | | 0.424538 | | 3 1 | 2 2 | 6 | | 0.878209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7975 % Double Excitation Contribution (+/-): 0.0008 % / 2.2017 % ||T1||/||T2|| : 6.6635 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 | | -0.967525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029682 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= 0.254723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143252 3.898074 2 0.254723 6.931375 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 -7.758168931458774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8089 % Double Excitation Contribution (+/-): 0.0015 % / 2.1896 % ||T1||/||T2|| : 6.6813 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 | | 0.886663 | | 3 1 | 2 2 | 6 | | -0.405562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197797 Printed all double excitations greater than 0.029605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5038 % Double Excitation Contribution (+/-): 0.0015 % / 2.4947 % ||T1||/||T2|| : 6.2499 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 | | 0.424532 | | 3 1 | 2 2 | 6 | | 0.878211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032143 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045557 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033094 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143249 3.898000 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 -7.869643415606095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8083 % Double Excitation Contribution (+/-): 0.0015 % / 2.1902 % ||T1||/||T2|| : 6.6804 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 | | 0.886660 | | 3 1 | 2 2 | 6 | | -0.405561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061479 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081304 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063803 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060319 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029609 ******************************************************************************* -------------------------- 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= 0.659433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4120330830 11.2119905274 2 0.5664209295 15.4130975374 3 0.6586785352 17.9235546909 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.600859216512170 @@ 4 2 -7.446471369954930 @@ 4 3 -7.354213764310943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4423 % Double Excitation Contribution : 11.5577 % ||T1||/||T2|| : 2.7663 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 | | 0.940437 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140613 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177118 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158916 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188088 Printed all double excitations greater than 0.067993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3412 % Double Excitation Contribution : 99.6588 % ||T1||/||T2|| : 0.0585 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 | | -0.058415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657783 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399483 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266156 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399483 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.011683 Printed all double excitations greater than 0.199658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9236 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 | -0.633747 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.294375 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633747 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.294375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 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= 0.658679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412033 11.211991 2 0.566421 15.413102 3 0.658679 17.923559 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 -7.354213590423430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4423 % Double Excitation Contribution : 11.5577 % ||T1||/||T2|| : 2.7663 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 | | 0.940437 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140613 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177118 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158916 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188088 Printed all double excitations greater than 0.067993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3412 % Double Excitation Contribution : 99.6588 % ||T1||/||T2|| : 0.0585 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 | | -0.058415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657783 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399483 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266156 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399483 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.011683 Printed all double excitations greater than 0.199658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9236 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 | -0.633747 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.294375 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633747 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.294375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 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= 0.566421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412035 11.212030 2 0.566442 15.413681 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.446449918030009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4424 % Double Excitation Contribution : 11.5576 % ||T1||/||T2|| : 2.7663 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 | | 0.940438 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140614 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177119 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158918 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188088 Printed all double excitations greater than 0.067993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3411 % Double Excitation Contribution : 99.6589 % ||T1||/||T2|| : 0.0585 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 | | -0.058406 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657784 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399483 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266157 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399483 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.011681 Printed all double excitations greater than 0.199659 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412037 11.212091 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 -7.600855528480947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4424 % Double Excitation Contribution : 11.5576 % ||T1||/||T2|| : 2.7663 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 | | 0.940438 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140614 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177119 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158918 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.188088 Printed all double excitations greater than 0.067993 ******************************************************************************* -------------------------- 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= 0.664312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4124428022 11.2231395548 2 0.5545522436 15.0901341656 3 0.6635654172 18.0565335171 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.600449497282002 @@ 4 2 -7.458340055845313 @@ 4 3 -7.349326882218203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3518 % Double Excitation Contribution (+/-): 0.0007 % / 2.6475 % ||T1||/||T2|| : 6.0631 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 | | 0.986670 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0023 % / 99.9977 % ||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 | 0.664243 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.405222 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282946 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.405222 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 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 : 18.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1119 % Double Excitation Contribution (+/-): 0.0011 % / 99.8870 % ||T1||/||T2|| : 0.0335 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 | | -0.033451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631839 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.291880 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631841 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.291882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006690 Printed all double excitations greater than 0.199888 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= 0.663565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412443 11.223140 2 0.554552 15.090139 3 0.663566 18.056538 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 -7.349326712225293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3518 % Double Excitation Contribution (+/-): 0.0007 % / 2.6475 % ||T1||/||T2|| : 6.0631 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 | | 0.986670 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0023 % / 99.9977 % ||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 | 0.664243 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.405222 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282946 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.405222 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 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 : 18.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1119 % Double Excitation Contribution (+/-): 0.0011 % / 99.8870 % ||T1||/||T2|| : 0.0335 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 | | -0.033451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631839 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.291880 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631841 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.291882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006690 Printed all double excitations greater than 0.199888 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= 0.554552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412443 11.223132 2 0.554579 15.090873 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.458312904920887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3518 % Double Excitation Contribution (+/-): 0.0007 % / 2.6475 % ||T1||/||T2|| : 6.0631 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 | | 0.986670 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0023 % / 99.9977 % ||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 | 0.664243 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.405222 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282946 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.405222 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 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= 0.412443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412442 11.223124 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.600450082199231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3518 % Double Excitation Contribution (+/-): 0.0007 % / 2.6475 % ||T1||/||T2|| : 6.0631 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 | | 0.986670 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032547 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9805450826 Total MP2 energy: -8.0042349585 Total CC2 energy: -8.0044342075 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1269239 | 3.45377 | 27856.571 | 95.50 | | ^1A1 | 2 | 0.2421686 | 6.58974 | 53149.870 | 97.20 | | ^1A1 | 3 | 0.2729192 | 7.42651 | 59898.846 | 95.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1046732 | 2.84830 | 22973.112 | 99.48 | | ^3A1 | 2 | 0.2048301 | 5.57371 | 44955.018 | 99.34 | | ^3A1 | 3 | 0.2725714 | 7.41705 | 59822.518 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1641571 | 4.46694 | 36028.317 | 94.80 | | ^1B1 | 2 | 0.2692858 | 7.32764 | 59101.398 | 95.34 | | ^1B1 | 3 | 0.4364339 | 11.87597 | 95786.173 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1504635 | 4.09432 | 33022.929 | 99.31 | | ^3B1 | 2 | 0.2629985 | 7.15655 | 57721.503 | 99.07 | | ^3B1 | 3 | 0.3938482 | 10.71716 | 86439.693 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1641571 | 4.46694 | 36028.317 | 94.80 | | ^1B2 | 2 | 0.2692858 | 7.32764 | 59101.398 | 95.34 | | ^1B2 | 3 | 0.4364339 | 11.87597 | 95786.173 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1504635 | 4.09432 | 33022.929 | 99.31 | | ^3B2 | 2 | 0.2629985 | 7.15655 | 57721.503 | 99.07 | | ^3B2 | 3 | 0.3938482 | 10.71716 | 86439.693 | 99.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4238013 | 11.53222 | 93013.633 | 94.53 | | ^1A2 | 2 | 0.6604019 | 17.97045 | 144941.457 | 0.33 | | ^1A2 | 3 | 0.7924750 | 21.56434 | 173928.152 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4241992 | 11.54305 | 93100.954 | 99.24 | | ^3A2 | 2 | 0.6595359 | 17.94689 | 144751.400 | 0.00 | | ^3A2 | 3 | 0.7924759 | 21.56437 | 173928.356 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8775103308 2 ^1A1 -7.7622655776 3 ^1A1 -7.7315149823 1 ^3A1 -7.8997610077 2 ^3A1 -7.7996040720 3 ^3A1 -7.7318627594 1 ^1B1 -7.8402771129 2 ^1B1 -7.7351484228 3 ^1B1 -7.5680002861 1 ^3B1 -7.8539706696 2 ^3B1 -7.7414356845 3 ^3B1 -7.6105859852 1 ^1B2 -7.8402771129 2 ^1B2 -7.7351484228 3 ^1B2 -7.5680002861 1 ^3B2 -7.8539706696 2 ^3B2 -7.7414356845 3 ^3B2 -7.6105859852 1 ^1A2 -7.5806329099 2 ^1A2 -7.3440323328 3 ^1A2 -7.2119592305 1 ^3A2 -7.5802350454 2 ^3A2 -7.3448982952 3 ^3A2 -7.2119583005 Total SCF energy: -7.9805450826 Total RSTAR energy: -8.0044342075 Total CCSD energy: -8.0128778228 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1169827 | 3.18326 | 25674.726 | 89.44 | | ^1A1 | 2 | 0.2324494 | 6.32527 | 51016.741 | 92.19 | | ^1A1 | 3 | 0.2652994 | 7.21916 | 58226.496 | 90.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1017675 | 2.76923 | 22335.382 | 98.65 | | ^3A1 | 2 | 0.2021835 | 5.50169 | 44374.142 | 98.39 | | ^3A1 | 3 | 0.2646993 | 7.20283 | 58094.783 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1540897 | 4.19299 | 33818.781 | 88.93 | | ^1B1 | 2 | 0.2595654 | 7.06313 | 56968.018 | 89.55 | | ^1B1 | 3 | 0.4244247 | 11.54918 | 93150.454 | 89.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1432836 | 3.89894 | 31447.110 | 97.81 | | ^3B1 | 2 | 0.2547708 | 6.93267 | 55915.724 | 97.51 | | ^3B1 | 3 | 0.3866601 | 10.52156 | 84862.080 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1540897 | 4.19299 | 33818.781 | 88.93 | | ^1B2 | 2 | 0.2595654 | 7.06313 | 56968.018 | 89.55 | | ^1B2 | 3 | 0.4244247 | 11.54918 | 93150.454 | 89.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1432836 | 3.89894 | 31447.110 | 97.81 | | ^3B2 | 2 | 0.2547708 | 6.93267 | 55915.724 | 97.51 | | ^3B2 | 3 | 0.3866601 | 10.52156 | 84862.080 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4120809 | 11.21329 | 90441.299 | 88.47 | | ^1A2 | 2 | 0.5671856 | 15.43391 | 124482.854 | 0.34 | | ^1A2 | 3 | 0.6594328 | 17.94408 | 144728.770 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4124686 | 11.22384 | 90526.401 | 97.36 | | ^3A2 | 2 | 0.5553698 | 15.11238 | 121889.590 | 0.00 | | ^3A2 | 3 | 0.6643116 | 18.07684 | 145799.533 | 0.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8958951643 2 ^1A1 -7.7804284454 3 ^1A1 -7.7475783832 1 ^3A1 -7.9111103346 2 ^3A1 -7.8106943546 3 ^3A1 -7.7481785138 1 ^1B1 -7.8587881152 2 ^1B1 -7.7533124337 3 ^1B1 -7.5884531217 1 ^3B1 -7.8695942437 2 ^3B1 -7.7581070374 3 ^3B1 -7.6262177314 1 ^1B2 -7.8587881152 2 ^1B2 -7.7533124337 3 ^1B2 -7.5884531217 1 ^3B2 -7.8695942437 2 ^3B2 -7.7581070374 3 ^3B2 -7.6262177314 1 ^1A2 -7.6007969383 2 ^1A2 -7.4456922009 3 ^1A2 -7.3534450213 1 ^3A2 -7.6004091854 2 ^3A2 -7.4575079841 3 ^3A2 -7.3485662649 Total SCF energy: -7.9805450826 Total RSTAR energy: -8.0128778228 Total CC3 energy: -8.0128922995 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1168929 | 3.18082 | 25655.024 | 89.40 | | ^1A1 | 2 | 0.2324309 | 6.32477 | 51012.690 | 92.17 | | ^1A1 | 3 | 0.2652487 | 7.21778 | 58215.362 | 90.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1017599 | 2.76903 | 22333.711 | 98.64 | | ^3A1 | 2 | 0.2021803 | 5.50160 | 44373.436 | 98.38 | | ^3A1 | 3 | 0.2646553 | 7.20164 | 58085.117 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1540350 | 4.19151 | 33806.782 | 88.90 | | ^1B1 | 2 | 0.2594956 | 7.06124 | 56952.706 | 89.53 | | ^1B1 | 3 | 0.4243914 | 11.54828 | 93143.140 | 89.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1432489 | 3.89800 | 31439.496 | 97.81 | | ^3B1 | 2 | 0.2547234 | 6.93138 | 55905.317 | 97.50 | | ^3B1 | 3 | 0.3866264 | 10.52064 | 84854.692 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1540350 | 4.19151 | 33806.782 | 88.90 | | ^1B2 | 2 | 0.2594956 | 7.06124 | 56952.706 | 89.53 | | ^1B2 | 3 | 0.4243914 | 11.54828 | 93143.140 | 89.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1432489 | 3.89800 | 31439.496 | 97.81 | | ^3B2 | 2 | 0.2547234 | 6.93138 | 55905.317 | 97.50 | | ^3B2 | 3 | 0.3866264 | 10.52064 | 84854.692 | 97.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4120368 | 11.21209 | 90431.618 | 88.44 | | ^1A2 | 2 | 0.5664424 | 15.41368 | 124319.732 | 0.34 | | ^1A2 | 3 | 0.6586787 | 17.92356 | 144563.266 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4124422 | 11.22312 | 90520.603 | 97.35 | | ^3A2 | 2 | 0.5545794 | 15.09087 | 121716.107 | 0.00 | | ^3A2 | 3 | 0.6635656 | 18.05654 | 145635.811 | 0.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8959994094 2 ^1A1 -7.7804613786 3 ^1A1 -7.7476435895 1 ^3A1 -7.9111324246 2 ^3A1 -7.8107120489 3 ^3A1 -7.7482370309 1 ^1B1 -7.8588572646 2 ^1B1 -7.7533966749 3 ^1B1 -7.5885009211 1 ^3B1 -7.8696434156 2 ^3B1 -7.7581689315 3 ^3B1 -7.6262658735 1 ^1B2 -7.8588572646 2 ^1B2 -7.7533966749 3 ^1B2 -7.5885009211 1 ^3B2 -7.8696434156 2 ^3B2 -7.7581689315 3 ^3B2 -7.6262658735 1 ^1A2 -7.6008555285 2 ^1A2 -7.4464499180 3 ^1A2 -7.3542135904 1 ^3A2 -7.6004500822 2 ^3A2 -7.4583129049 3 ^3A2 -7.3493267122 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 173.358 25.524 Date and time (Linux) : Wed Oct 9 17:21:16 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 53 seconds Total wall time used in DALTON: 25.58 seconds Date and time (Linux) : Wed Oct 9 17:21:16 2019 Host name : nazare064.cluster